./iterations/neb0_image06_iter18_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 01:18:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.368 0.571 0.412- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.363 0.459 0.557- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.459 0.500 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.624 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.591 0.527 0.503- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.344 0.544 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.86 3 1.87
9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.64 25 1.75
10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.220 0.401 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.560 0.388- 22 1.64 21 1.67 5 1.86 4 1.87
13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.642 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.357 0.601 0.599- 33 0.98 7 1.66
18 0.289 0.542 0.516- 9 1.64 7 1.65
19 0.442 0.617 0.506- 40 0.97 8 1.69
20 0.442 0.634 0.325- 41 0.97 8 1.67
21 0.532 0.598 0.383- 54 0.98 12 1.67
22 0.581 0.495 0.321- 12 1.64 14 1.64
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.318- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.75 10 1.75 11 1.76
26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72
27 0.146 0.500 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.356 0.291- 14 1.73 16 1.76 15 1.76
29 0.683 0.377 0.265- 69 1.02 70 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.619 0.395- 1 1.10
33 0.387 0.619 0.589- 17 0.98
34 0.355 0.420 0.508- 2 1.10
35 0.348 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.495 0.509 0.390- 3 1.09
38 0.450 0.476 0.329- 3 1.10
39 0.453 0.464 0.448- 3 1.10
40 0.473 0.630 0.513- 19 0.97
41 0.473 0.634 0.312- 20 0.97
42 0.237 0.591 0.637- 9 1.50
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.387 0.713- 10 1.49
45 0.228 0.490 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.357 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.384- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.118 0.486 0.685- 27 1.02
52 0.657 0.604 0.370- 4 1.10
53 0.622 0.623 0.277- 4 1.10
54 0.534 0.647 0.379- 21 0.98
55 0.623 0.501 0.506- 5 1.10
56 0.565 0.492 0.523- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.795 0.343- 24 0.97
63 0.527 0.433 0.220- 14 1.49
64 0.604 0.451 0.171- 14 1.49
65 0.563 0.249 0.376- 15 1.49
66 0.506 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.260 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.686 0.380 0.198- 29 1.02
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.222 0.194- 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)
0.367711680 0.570829490 0.412119100
0.363266130 0.458977870 0.557469120
0.459293990 0.499703540 0.393172810
0.623650870 0.622021890 0.350778430
0.591203570 0.527347760 0.503345340
0.635666450 0.727384240 0.504632730
0.344350070 0.544197240 0.522625490
0.429234760 0.581114090 0.407683330
0.238964880 0.546893740 0.557001700
0.196829930 0.460580660 0.698645920
0.219823290 0.401187430 0.516082540
0.581187320 0.559524990 0.388384490
0.617633760 0.710346150 0.387459130
0.574418130 0.434539710 0.248266520
0.543301330 0.300145920 0.314887460
0.641504800 0.331048650 0.316609970
0.357465030 0.600951810 0.598746950
0.289428890 0.542358700 0.515746580
0.442057820 0.616664040 0.506370100
0.441562120 0.633646440 0.325059930
0.532105600 0.598315310 0.383041930
0.580835510 0.495096560 0.321102180
0.562707810 0.725293580 0.375945770
0.645325240 0.759688130 0.317612020
0.219295850 0.468864300 0.591203630
0.213751110 0.422350220 0.405649440
0.146385470 0.499579150 0.718848940
0.586946880 0.356412060 0.291302560
0.682519150 0.377270430 0.265453870
0.519424000 0.256983090 0.227741620
0.357686060 0.535087450 0.359828450
0.352090870 0.619123470 0.395083060
0.387363880 0.619294070 0.589083090
0.354583100 0.420387990 0.508128410
0.347546640 0.445142720 0.621161330
0.399593540 0.457735920 0.567383440
0.495068850 0.509434620 0.390067330
0.450174160 0.475980700 0.329433920
0.453391870 0.464478340 0.448274320
0.472921820 0.630479040 0.513036580
0.473300560 0.634035650 0.311635040
0.237244890 0.591159260 0.637241320
0.210079850 0.575095020 0.485343170
0.190143630 0.387474390 0.712928940
0.228384590 0.489760080 0.764707000
0.263113320 0.364608670 0.521926760
0.182251120 0.356515310 0.542716780
0.240767020 0.437024950 0.369661700
0.185767580 0.445766270 0.383516600
0.145632290 0.549199490 0.733784550
0.118372200 0.485836080 0.685252060
0.656924150 0.603639560 0.369557070
0.622465620 0.622627380 0.277190900
0.534374620 0.647196500 0.378595220
0.623276120 0.500768680 0.506143510
0.564968340 0.491942880 0.523413040
0.592036000 0.567947640 0.552848020
0.630414420 0.780161420 0.522798920
0.671260200 0.715980160 0.513982780
0.616703700 0.696834000 0.552412530
0.552197300 0.771094790 0.372976310
0.663196250 0.795415850 0.342621860
0.526775090 0.432558510 0.219536980
0.603670870 0.450584110 0.170859440
0.563279660 0.249370250 0.375979060
0.506486680 0.338154390 0.358112820
0.650789470 0.337150110 0.414115790
0.645318320 0.259612090 0.288452800
0.695845260 0.418051580 0.295758940
0.685544260 0.380195630 0.198021940
0.497237640 0.280177720 0.186991970
0.536829050 0.221536340 0.193998250
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)
0.36771168 0.57082949 0.41211910
0.36326613 0.45897787 0.55746912
0.45929399 0.49970354 0.39317281
0.62365087 0.62202189 0.35077843
0.59120357 0.52734776 0.50334534
0.63566645 0.72738424 0.50463273
0.34435007 0.54419724 0.52262549
0.42923476 0.58111409 0.40768333
0.23896488 0.54689374 0.55700170
0.19682993 0.46058066 0.69864592
0.21982329 0.40118743 0.51608254
0.58118732 0.55952499 0.38838449
0.61763376 0.71034615 0.38745913
0.57441813 0.43453971 0.24826652
0.54330133 0.30014592 0.31488746
0.64150480 0.33104865 0.31660997
0.35746503 0.60095181 0.59874695
0.28942889 0.54235870 0.51574658
0.44205782 0.61666404 0.50637010
0.44156212 0.63364644 0.32505993
0.53210560 0.59831531 0.38304193
0.58083551 0.49509656 0.32110218
0.56270781 0.72529358 0.37594577
0.64532524 0.75968813 0.31761202
0.21929585 0.46886430 0.59120363
0.21375111 0.42235022 0.40564944
0.14638547 0.49957915 0.71884894
0.58694688 0.35641206 0.29130256
0.68251915 0.37727043 0.26545387
0.51942400 0.25698309 0.22774162
0.35768606 0.53508745 0.35982845
0.35209087 0.61912347 0.39508306
0.38736388 0.61929407 0.58908309
0.35458310 0.42038799 0.50812841
0.34754664 0.44514272 0.62116133
0.39959354 0.45773592 0.56738344
0.49506885 0.50943462 0.39006733
0.45017416 0.47598070 0.32943392
0.45339187 0.46447834 0.44827432
0.47292182 0.63047904 0.51303658
0.47330056 0.63403565 0.31163504
0.23724489 0.59115926 0.63724132
0.21007985 0.57509502 0.48534317
0.19014363 0.38747439 0.71292894
0.22838459 0.48976008 0.76470700
0.26311332 0.36460867 0.52192676
0.18225112 0.35651531 0.54271678
0.24076702 0.43702495 0.36966170
0.18576758 0.44576627 0.38351660
0.14563229 0.54919949 0.73378455
0.11837220 0.48583608 0.68525206
0.65692415 0.60363956 0.36955707
0.62246562 0.62262738 0.27719090
0.53437462 0.64719650 0.37859522
0.62327612 0.50076868 0.50614351
0.56496834 0.49194288 0.52341304
0.59203600 0.56794764 0.55284802
0.63041442 0.78016142 0.52279892
0.67126020 0.71598016 0.51398278
0.61670370 0.69683400 0.55241253
0.55219730 0.77109479 0.37297631
0.66319625 0.79541585 0.34262186
0.52677509 0.43255851 0.21953698
0.60367087 0.45058411 0.17085944
0.56327966 0.24937025 0.37597906
0.50648668 0.33815439 0.35811282
0.65078947 0.33715011 0.41411579
0.64531832 0.25961209 0.28845280
0.69584526 0.41805158 0.29575894
0.68554426 0.38019563 0.19802194
0.49723764 0.28017772 0.18699197
0.53682905 0.22153634 0.19399825
position of ions in cartesian coordinates (Angst):
11.03135040 11.41658980 6.18178650
10.89798390 9.17955740 8.36203680
13.77881970 9.99407080 5.89759215
18.70952610 12.44043780 5.26167645
17.73610710 10.54695520 7.55018010
19.06999350 14.54768480 7.56949095
10.33050210 10.88394480 7.83938235
12.87704280 11.62228180 6.11524995
7.16894640 10.93787480 8.35502550
5.90489790 9.21161320 10.47968880
6.59469870 8.02374860 7.74123810
17.43561960 11.19049980 5.82576735
18.52901280 14.20692300 5.81188695
17.23254390 8.69079420 3.72399780
16.29903990 6.00291840 4.72331190
19.24514400 6.62097300 4.74914955
10.72395090 12.01903620 8.98120425
8.68286670 10.84717400 7.73619870
13.26173460 12.33328080 7.59555150
13.24686360 12.67292880 4.87589895
15.96316800 11.96630620 5.74562895
17.42506530 9.90193120 4.81653270
16.88123430 14.50587160 5.63918655
19.35975720 15.19376260 4.76418030
6.57887550 9.37728600 8.86805445
6.41253330 8.44700440 6.08474160
4.39156410 9.99158300 10.78273410
17.60840640 7.12824120 4.36953840
20.47557450 7.54540860 3.98180805
15.58272000 5.13966180 3.41612430
10.73058180 10.70174900 5.39742675
10.56272610 12.38246940 5.92624590
11.62091640 12.38588140 8.83624635
10.63749300 8.40775980 7.62192615
10.42639920 8.90285440 9.31741995
11.98780620 9.15471840 8.51075160
14.85206550 10.18869240 5.85100995
13.50522480 9.51961400 4.94150880
13.60175610 9.28956680 6.72411480
14.18765460 12.60958080 7.69554870
14.19901680 12.68071300 4.67452560
7.11734670 11.82318520 9.55861980
6.30239550 11.50190040 7.28014755
5.70430890 7.74948780 10.69393410
6.85153770 9.79520160 11.47060500
7.89339960 7.29217340 7.82890140
5.46753360 7.13030620 8.14075170
7.22301060 8.74049900 5.54492550
5.57302740 8.91532540 5.75274900
4.36896870 10.98398980 11.00676825
3.55116600 9.71672160 10.27878090
19.70772450 12.07279120 5.54335605
18.67396860 12.45254760 4.15786350
16.03123860 12.94393000 5.67892830
18.69828360 10.01537360 7.59215265
16.94905020 9.83885760 7.85119560
17.76108000 11.35895280 8.29272030
18.91243260 15.60322840 7.84198380
20.13780600 14.31960320 7.70974170
18.50111100 13.93668000 8.28618795
16.56591900 15.42189580 5.59464465
19.89588750 15.90831700 5.13932790
15.80325270 8.65117020 3.29305470
18.11012610 9.01168220 2.56289160
16.89838980 4.98740500 5.63968590
15.19460040 6.76308780 5.37169230
19.52368410 6.74300220 6.21173685
19.35954960 5.19224180 4.32679200
20.87535780 8.36103160 4.43638410
20.56632780 7.60391260 2.97032910
14.91712920 5.60355440 2.80487955
16.10487150 4.43072680 2.90997375
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2383
Maximum index for augmentation-charges 4244 (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 : 306
total energy-change (2. order) : 0.1628283E+04 (-0.4228172E+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 = 16329.25906435
-Hartree energ DENC = -21844.82267261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29189487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01331025
eigenvalues EBANDS = -926.30854387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1628.28300516 eV
energy without entropy = 1628.26969491 energy(sigma->0) = 1628.27856841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324964E+04 (-0.1246580E+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 = 16329.25906435
-Hartree energ DENC = -21844.82267261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29189487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02563171
eigenvalues EBANDS = -2251.23374061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.31886646 eV
energy without entropy = 303.34449818 energy(sigma->0) = 303.32741037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6554419E+03 (-0.6498046E+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 = 16329.25906435
-Hartree energ DENC = -21844.82267261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29189487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01955376
eigenvalues EBANDS = -2906.72085490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.12306235 eV
energy without entropy = -352.14261611 energy(sigma->0) = -352.12958027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8079098E+02 (-0.8044369E+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 = 16329.25906435
-Hartree energ DENC = -21844.82267261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29189487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03356696
eigenvalues EBANDS = -2987.52584775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.91404200 eV
energy without entropy = -432.94760896 energy(sigma->0) = -432.92523099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1912199E+01 (-0.1908458E+01)
number of electron 183.9999986 magnetization
augmentation part 8.2903274 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -21844.82267261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29189487
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03378249
eigenvalues EBANDS = -2989.43826266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82624138 eV
energy without entropy = -434.86002388 energy(sigma->0) = -434.83750221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4583538E+02 (-0.1484927E+02)
number of electron 183.9999993 magnetization
augmentation part 6.4122713 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22269.55522939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.52554275
PAW double counting = 10130.10337858 -9984.61066181
entropy T*S EENTRO = 0.04284823
eigenvalues EBANDS = -2538.99751298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.99086468 eV
energy without entropy = -389.03371291 energy(sigma->0) = -389.00514742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3489937E+01 (-0.1250203E+01)
number of electron 183.9999993 magnetization
augmentation part 6.1160873 magnetization
Broyden mixing:
rms(total) = 0.10339E+01 rms(broyden)= 0.10336E+01
rms(prec ) = 0.10586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
1.2931 1.2931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22410.80704683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.76225001
PAW double counting = 15062.10205615 -14917.35817955
entropy T*S EENTRO = 0.04567261
eigenvalues EBANDS = -2401.74644954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50092722 eV
energy without entropy = -385.54659983 energy(sigma->0) = -385.51615142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1422151E+01 (-0.1889051E+00)
number of electron 183.9999993 magnetization
augmentation part 6.2120429 magnetization
Broyden mixing:
rms(total) = 0.42160E+00 rms(broyden)= 0.42153E+00
rms(prec ) = 0.44058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
2.2951 1.0805 1.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22482.86046990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.71657344
PAW double counting = 17277.34863580 -17132.82795838
entropy T*S EENTRO = 0.04661745
eigenvalues EBANDS = -2332.00294420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07877584 eV
energy without entropy = -384.12539328 energy(sigma->0) = -384.09431498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5213533E+00 (-0.1322620E+00)
number of electron 183.9999992 magnetization
augmentation part 6.1794400 magnetization
Broyden mixing:
rms(total) = 0.12942E+00 rms(broyden)= 0.12919E+00
rms(prec ) = 0.14984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
2.3234 1.0623 1.0623 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22567.05677070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95640513
PAW double counting = 18964.36691969 -18820.15817582
entropy T*S EENTRO = 0.03311611
eigenvalues EBANDS = -2251.19968684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55742249 eV
energy without entropy = -383.59053860 energy(sigma->0) = -383.56846120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6165781E-01 (-0.3494188E-01)
number of electron 183.9999993 magnetization
augmentation part 6.1743542 magnetization
Broyden mixing:
rms(total) = 0.12548E+00 rms(broyden)= 0.12521E+00
rms(prec ) = 0.14266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
2.3144 1.0514 1.0514 0.6656 0.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22581.23771229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33781228
PAW double counting = 19026.45515375 -18882.21779622
entropy T*S EENTRO = 0.04222199
eigenvalues EBANDS = -2237.37621413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49576468 eV
energy without entropy = -383.53798667 energy(sigma->0) = -383.50983868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3040330E-01 (-0.2041647E-01)
number of electron 183.9999992 magnetization
augmentation part 6.1702450 magnetization
Broyden mixing:
rms(total) = 0.76448E-01 rms(broyden)= 0.76013E-01
rms(prec ) = 0.92335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
2.2268 1.5470 1.0518 1.0518 0.4584 0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22586.64539624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43566561
PAW double counting = 19025.35028591 -18881.09252619
entropy T*S EENTRO = 0.04692179
eigenvalues EBANDS = -2232.06108220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46536138 eV
energy without entropy = -383.51228317 energy(sigma->0) = -383.48100198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2579465E-01 (-0.2849646E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1700770 magnetization
Broyden mixing:
rms(total) = 0.45201E-01 rms(broyden)= 0.45115E-01
rms(prec ) = 0.61550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
2.3002 2.3002 1.1257 1.1257 0.9678 0.4339 0.4339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22602.35366918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69790452
PAW double counting = 19011.37377954 -18867.05159755
entropy T*S EENTRO = 0.04358344
eigenvalues EBANDS = -2216.65033745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43956673 eV
energy without entropy = -383.48315017 energy(sigma->0) = -383.45409455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1759654E-01 (-0.4767820E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1693169 magnetization
Broyden mixing:
rms(total) = 0.61468E-01 rms(broyden)= 0.61290E-01
rms(prec ) = 0.71581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.3958 2.3958 1.0942 1.0942 0.8402 0.8402 0.4208 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22625.53612324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09996461
PAW double counting = 19004.69234978 -18860.30674354
entropy T*S EENTRO = 0.04745897
eigenvalues EBANDS = -2193.91964671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42197019 eV
energy without entropy = -383.46942916 energy(sigma->0) = -383.43778985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.7549422E-02 (-0.3433937E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1661614 magnetization
Broyden mixing:
rms(total) = 0.25344E-01 rms(broyden)= 0.25228E-01
rms(prec ) = 0.35282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
2.9150 2.5838 1.0854 1.0854 1.0704 0.7375 0.7375 0.4281 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22632.97613154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21635931
PAW double counting = 18999.16957460 -18854.77849860
entropy T*S EENTRO = 0.04635901
eigenvalues EBANDS = -2186.59285349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41442077 eV
energy without entropy = -383.46077978 energy(sigma->0) = -383.42987377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2335880E-02 (-0.1471933E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1642407 magnetization
Broyden mixing:
rms(total) = 0.28280E-01 rms(broyden)= 0.28120E-01
rms(prec ) = 0.34417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
3.3008 2.4904 1.2387 1.1392 1.1392 0.8222 0.7021 0.7021 0.4250 0.4250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22647.68225765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41819068
PAW double counting = 18978.27260012 -18833.85595616
entropy T*S EENTRO = 0.04555615
eigenvalues EBANDS = -2172.11565973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41675665 eV
energy without entropy = -383.46231280 energy(sigma->0) = -383.43194203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6161417E-02 (-0.1208261E-02)
number of electron 183.9999992 magnetization
augmentation part 6.1633506 magnetization
Broyden mixing:
rms(total) = 0.15405E-01 rms(broyden)= 0.15265E-01
rms(prec ) = 0.20321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
3.6892 2.4838 1.3560 1.3560 1.1257 1.0346 1.0346 0.6337 0.6337 0.4234
0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22654.80610894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48271094
PAW double counting = 18967.34087402 -18822.91921154
entropy T*S EENTRO = 0.04850920
eigenvalues EBANDS = -2165.07046169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42291807 eV
energy without entropy = -383.47142727 energy(sigma->0) = -383.43908780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1347131E-01 (-0.4836661E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1642040 magnetization
Broyden mixing:
rms(total) = 0.99686E-02 rms(broyden)= 0.99351E-02
rms(prec ) = 0.13216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
4.5144 2.4463 2.3393 0.9838 0.9838 1.0844 1.0844 0.9968 0.6448 0.6448
0.4232 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22663.96717401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52594911
PAW double counting = 18949.66526034 -18805.23649056
entropy T*S EENTRO = 0.05073801
eigenvalues EBANDS = -2155.97544222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43638938 eV
energy without entropy = -383.48712739 energy(sigma->0) = -383.45330205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7660222E-02 (-0.4529019E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1641527 magnetization
Broyden mixing:
rms(total) = 0.10878E-01 rms(broyden)= 0.10859E-01
rms(prec ) = 0.13220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
4.5183 2.4046 2.4046 1.1062 1.1062 1.0087 1.0087 0.9182 0.6464 0.6464
0.4233 0.4233 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22669.38420773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55626638
PAW double counting = 18946.10217412 -18801.67465058
entropy T*S EENTRO = 0.05459041
eigenvalues EBANDS = -2150.59899215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44404960 eV
energy without entropy = -383.49864001 energy(sigma->0) = -383.46224640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1043575E-03 (-0.1322401E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1640679 magnetization
Broyden mixing:
rms(total) = 0.11030E-01 rms(broyden)= 0.11028E-01
rms(prec ) = 0.13348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
4.5217 2.4055 2.4055 1.1078 1.1078 1.0113 1.0113 0.9487 0.6443 0.6443
0.4233 0.4233 0.4023 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22669.33201228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55630895
PAW double counting = 18945.91593508 -18801.48834237
entropy T*S EENTRO = 0.05441476
eigenvalues EBANDS = -2150.65101932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44394524 eV
energy without entropy = -383.49836000 energy(sigma->0) = -383.46208350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3185175E-04 (-0.2812123E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1640922 magnetization
Broyden mixing:
rms(total) = 0.10492E-01 rms(broyden)= 0.10492E-01
rms(prec ) = 0.12798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
4.5851 2.4261 2.4261 0.8865 1.0937 1.0937 1.0624 0.9714 0.9714 0.6461
0.6461 0.4233 0.4233 0.3193 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22669.38960662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55708558
PAW double counting = 18946.38709092 -18801.95920395
entropy T*S EENTRO = 0.05434677
eigenvalues EBANDS = -2150.59445974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44397709 eV
energy without entropy = -383.49832387 energy(sigma->0) = -383.46209268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9512314E-03 (-0.8618113E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1642330 magnetization
Broyden mixing:
rms(total) = 0.11651E-01 rms(broyden)= 0.11648E-01
rms(prec ) = 0.13706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
4.8841 2.4662 2.4662 1.3858 1.1539 1.0820 1.0820 0.8585 0.8585 0.6617
0.6617 0.4232 0.4232 0.6093 0.6093 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22669.70538507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55991941
PAW double counting = 18950.22550805 -18805.79539186
entropy T*S EENTRO = 0.05259869
eigenvalues EBANDS = -2150.28294748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44492832 eV
energy without entropy = -383.49752701 energy(sigma->0) = -383.46246122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2410188E-02 (-0.2319965E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1644122 magnetization
Broyden mixing:
rms(total) = 0.17258E-01 rms(broyden)= 0.17253E-01
rms(prec ) = 0.18582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
4.8483 1.7264 2.4900 2.4900 0.9396 0.9396 1.1671 1.0912 1.0912 0.9018
0.9018 0.6499 0.6499 0.4230 0.4230 0.5371 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22670.49037801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56516701
PAW double counting = 18955.87349179 -18811.43921357
entropy T*S EENTRO = 0.04947597
eigenvalues EBANDS = -2149.50665166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44733851 eV
energy without entropy = -383.49681449 energy(sigma->0) = -383.46383050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4218017E-02 (-0.1034923E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1637257 magnetization
Broyden mixing:
rms(total) = 0.22996E-01 rms(broyden)= 0.22994E-01
rms(prec ) = 0.24032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
5.2589 2.1045 2.6064 2.5558 1.2873 1.2873 1.2639 1.0983 1.0983 0.9937
0.9937 0.6528 0.6528 0.4230 0.4230 0.6468 0.6468 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22670.89311719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56606061
PAW double counting = 18963.86792243 -18819.43151497
entropy T*S EENTRO = 0.04716283
eigenvalues EBANDS = -2149.10884018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45155653 eV
energy without entropy = -383.49871936 energy(sigma->0) = -383.46727747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.7886507E-02 (-0.2841821E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1642858 magnetization
Broyden mixing:
rms(total) = 0.35098E-01 rms(broyden)= 0.35094E-01
rms(prec ) = 0.36006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
5.9201 2.3364 3.1624 2.5226 1.8870 1.3782 1.1688 1.1688 1.0911 1.0911
1.0240 0.6515 0.6515 0.6857 0.6857 0.4230 0.4230 0.6498 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22671.99481261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56398867
PAW double counting = 18977.11563247 -18832.67126602
entropy T*S EENTRO = 0.04354361
eigenvalues EBANDS = -2148.01729908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45944304 eV
energy without entropy = -383.50298664 energy(sigma->0) = -383.47395757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.8233812E-02 (-0.5896184E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1643038 magnetization
Broyden mixing:
rms(total) = 0.52897E-01 rms(broyden)= 0.52894E-01
rms(prec ) = 0.54137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
5.9307 2.3458 3.1974 2.5100 1.9177 1.3705 1.1696 1.1696 1.0914 1.0914
1.0279 0.4230 0.4230 0.6507 0.6507 0.6794 0.6794 0.6530 0.2976 0.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22672.47973756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56270039
PAW double counting = 18991.56047983 -18847.10733936
entropy T*S EENTRO = 0.04001776
eigenvalues EBANDS = -2147.54456785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46767685 eV
energy without entropy = -383.50769461 energy(sigma->0) = -383.48101610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1264575E-02 (-0.1771734E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1644610 magnetization
Broyden mixing:
rms(total) = 0.59402E-01 rms(broyden)= 0.59402E-01
rms(prec ) = 0.60739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
5.9880 2.3180 3.2179 2.4479 1.9630 1.1624 1.1624 1.0854 1.0854 1.2115
1.1006 0.6915 0.6615 0.6615 0.6408 0.6408 0.4230 0.4230 0.2974 0.1989
0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22672.41496740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56191915
PAW double counting = 18993.32737715 -18848.87261746
entropy T*S EENTRO = 0.03956643
eigenvalues EBANDS = -2147.61098923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46894142 eV
energy without entropy = -383.50850785 energy(sigma->0) = -383.48213023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4939877E-03 (-0.5279370E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1645650 magnetization
Broyden mixing:
rms(total) = 0.58437E-01 rms(broyden)= 0.58437E-01
rms(prec ) = 0.59752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
6.0195 2.4023 3.1537 2.4078 2.0988 1.1597 1.1597 1.1536 1.1536 1.0380
1.0380 0.7696 0.6349 0.6349 0.6590 0.6590 0.4230 0.4230 0.4203 0.4203
0.2982 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22672.47836093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56105054
PAW double counting = 18991.76667410 -18847.31259409
entropy T*S EENTRO = 0.03979901
eigenvalues EBANDS = -2147.54578601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46844743 eV
energy without entropy = -383.50824645 energy(sigma->0) = -383.48171377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4845654E-03 (-0.6036717E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1646012 magnetization
Broyden mixing:
rms(total) = 0.60040E-01 rms(broyden)= 0.60040E-01
rms(prec ) = 0.61403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
6.3703 3.3035 1.6923 1.6923 2.2746 2.2746 1.1793 1.1793 1.2597 1.0860
1.0860 0.8620 0.8620 0.6778 0.6778 0.6742 0.6742 0.4230 0.4230 0.5276
0.4553 0.4553 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22672.38418570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56093864
PAW double counting = 18992.87873013 -18848.42339130
entropy T*S EENTRO = 0.03954385
eigenvalues EBANDS = -2147.64133756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46893200 eV
energy without entropy = -383.50847584 energy(sigma->0) = -383.48211328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.2932690E-02 (-0.5755373E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1639164 magnetization
Broyden mixing:
rms(total) = 0.43782E-01 rms(broyden)= 0.43780E-01
rms(prec ) = 0.44673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
6.7441 3.2537 1.8581 1.8581 2.3654 2.0518 1.1502 1.1502 1.1722 1.1722
1.1701 0.9558 0.7341 0.6918 0.6918 0.6637 0.6637 0.4987 0.4987 0.4230
0.4230 0.5349 0.5349 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22673.26508318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55873569
PAW double counting = 18981.07243509 -18836.62657541
entropy T*S EENTRO = 0.04336402
eigenvalues EBANDS = -2146.74964546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46599931 eV
energy without entropy = -383.50936333 energy(sigma->0) = -383.48045398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1347120E-03 (-0.4004002E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1633398 magnetization
Broyden mixing:
rms(total) = 0.34953E-01 rms(broyden)= 0.34952E-01
rms(prec ) = 0.35605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
6.9774 3.3786 1.9903 1.9903 2.2977 2.2977 1.2015 1.2015 1.2350 1.2350
0.9926 0.9926 0.7849 0.7849 0.7457 0.6562 0.6562 0.4777 0.4777 0.5664
0.4230 0.4230 0.4571 0.4571 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22673.53725838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55796776
PAW double counting = 18976.17998008 -18831.73660872
entropy T*S EENTRO = 0.04497808
eigenvalues EBANDS = -2146.47569337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46586460 eV
energy without entropy = -383.51084268 energy(sigma->0) = -383.48085729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.2288650E-03 (-0.5537351E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1633442 magnetization
Broyden mixing:
rms(total) = 0.31830E-01 rms(broyden)= 0.31828E-01
rms(prec ) = 0.32447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
7.2856 3.6077 2.1360 2.1360 2.3578 2.3578 1.2464 1.2464 1.1637 1.1637
0.9754 0.9754 0.7902 0.7902 0.6796 0.6796 0.6539 0.6539 0.4895 0.4895
0.5977 0.4230 0.4230 0.5070 0.5070 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22673.80061921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55423061
PAW double counting = 18971.83399392 -18827.39309318
entropy T*S EENTRO = 0.04686919
eigenvalues EBANDS = -2146.20824474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46609346 eV
energy without entropy = -383.51296265 energy(sigma->0) = -383.48171653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.2736582E-03 (-0.1666029E-03)
number of electron 183.9999992 magnetization
augmentation part 6.1632693 magnetization
Broyden mixing:
rms(total) = 0.27189E-01 rms(broyden)= 0.27182E-01
rms(prec ) = 0.27938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
7.2445 3.5946 2.1100 2.1100 2.3596 2.3596 1.2647 1.2647 1.1550 1.1550
0.9732 0.9732 0.8058 0.8058 0.7154 0.7154 0.6544 0.6544 0.4900 0.4900
0.5954 0.4230 0.4230 0.5120 0.5120 0.2979 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22674.45521819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55144785
PAW double counting = 18965.80608226 -18821.37033091
entropy T*S EENTRO = 0.05136243
eigenvalues EBANDS = -2145.54993319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46581980 eV
energy without entropy = -383.51718223 energy(sigma->0) = -383.48294061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1223559E-03 (-0.8098331E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1629849 magnetization
Broyden mixing:
rms(total) = 0.24211E-01 rms(broyden)= 0.24210E-01
rms(prec ) = 0.24910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
7.2663 3.5991 2.1101 2.1101 2.3672 2.3672 1.2682 1.2682 1.1625 1.1625
0.9557 0.9557 0.7941 0.7941 0.7361 0.7361 0.6518 0.6518 0.4923 0.4923
0.5923 0.4230 0.4230 0.5138 0.5138 0.2601 0.2979 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22674.39387441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55129980
PAW double counting = 18965.88821836 -18821.45227616
entropy T*S EENTRO = 0.05104194
eigenvalues EBANDS = -2145.61112164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46594216 eV
energy without entropy = -383.51698410 energy(sigma->0) = -383.48295614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5560528E-04 (-0.1420082E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1630448 magnetization
Broyden mixing:
rms(total) = 0.24474E-01 rms(broyden)= 0.24474E-01
rms(prec ) = 0.25174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
7.3047 3.5781 2.3802 2.3802 2.0734 2.0734 1.2599 1.2599 0.6138 1.1446
1.1446 1.0094 0.9413 0.7685 0.7685 0.7515 0.7515 0.6552 0.6552 0.5168
0.5168 0.5980 0.4230 0.4230 0.4874 0.4874 0.2979 0.4429 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22674.40010673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55069396
PAW double counting = 18965.53402357 -18821.09805000
entropy T*S EENTRO = 0.05106327
eigenvalues EBANDS = -2145.60439178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46599777 eV
energy without entropy = -383.51706104 energy(sigma->0) = -383.48301886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1230726E-03 (-0.1420843E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1630818 magnetization
Broyden mixing:
rms(total) = 0.24836E-01 rms(broyden)= 0.24836E-01
rms(prec ) = 0.25512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2326
7.2795 3.5756 1.9862 1.9862 2.3685 2.3685 0.9599 1.2425 1.2425 1.1313
1.1313 1.0714 0.9449 0.6670 0.6670 0.7274 0.7274 0.7580 0.7580 0.6509
0.6509 0.4896 0.4896 0.5888 0.4230 0.4230 0.5096 0.5096 0.2979 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22674.36591411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55024596
PAW double counting = 18965.43977561 -18821.00356998
entropy T*S EENTRO = 0.05070533
eigenvalues EBANDS = -2145.63813359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46612084 eV
energy without entropy = -383.51682617 energy(sigma->0) = -383.48302261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.7522556E-03 (-0.4631506E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1634067 magnetization
Broyden mixing:
rms(total) = 0.27039E-01 rms(broyden)= 0.27038E-01
rms(prec ) = 0.27649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
7.2587 3.5432 2.3576 2.3576 1.7243 1.7243 1.6933 1.2797 1.2797 0.9150
0.9150 1.1690 1.1132 1.1132 0.8602 0.8602 0.8728 0.5039 0.5039 0.7004
0.7004 0.6574 0.6574 0.5892 0.5892 0.6204 0.4230 0.4230 0.4604 0.4604
0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22674.10972920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54637456
PAW double counting = 18963.20911580 -18818.77236561
entropy T*S EENTRO = 0.04868000
eigenvalues EBANDS = -2145.88971858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46687309 eV
energy without entropy = -383.51555309 energy(sigma->0) = -383.48309976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6980889E-03 (-0.3420146E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1634787 magnetization
Broyden mixing:
rms(total) = 0.28523E-01 rms(broyden)= 0.28522E-01
rms(prec ) = 0.29101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
7.2851 3.5744 2.2223 2.3904 2.3904 1.6008 1.6008 1.4941 1.4941 1.1290
1.1290 1.1410 1.1151 1.1151 0.9299 0.9299 0.8983 0.7589 0.7589 0.5039
0.5039 0.6585 0.6585 0.5770 0.5770 0.4230 0.4230 0.5832 0.5832 0.4633
0.4633 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22673.84335620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54275043
PAW double counting = 18960.44558205 -18816.00866287
entropy T*S EENTRO = 0.04716319
eigenvalues EBANDS = -2146.15181772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46757118 eV
energy without entropy = -383.51473437 energy(sigma->0) = -383.48329225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1206674E-02 (-0.3837184E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1637754 magnetization
Broyden mixing:
rms(total) = 0.29808E-01 rms(broyden)= 0.29806E-01
rms(prec ) = 0.30329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
7.4638 3.5102 2.4340 2.3783 2.3783 1.5453 1.5453 1.8112 1.8112 1.2960
1.2960 1.1777 1.0959 1.0959 0.9553 0.9553 0.8639 0.8639 0.5037 0.5037
0.7365 0.7365 0.6515 0.6515 0.5807 0.5807 0.6334 0.6334 0.4230 0.4230
0.4606 0.4606 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22673.42644279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53590466
PAW double counting = 18955.25154541 -18810.81463716
entropy T*S EENTRO = 0.04483625
eigenvalues EBANDS = -2146.56075417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46877786 eV
energy without entropy = -383.51361410 energy(sigma->0) = -383.48372327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.9738971E-03 (-0.6804123E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1638738 magnetization
Broyden mixing:
rms(total) = 0.30684E-01 rms(broyden)= 0.30683E-01
rms(prec ) = 0.31230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
7.4208 3.4252 2.4753 2.3763 2.3763 1.5323 1.5323 2.0107 2.0107 1.3510
1.3510 1.1747 1.0948 1.0948 0.9506 0.9506 0.8645 0.8645 0.5039 0.5039
0.7382 0.7056 0.7056 0.6480 0.6480 0.5929 0.5929 0.4230 0.4230 0.5843
0.4605 0.4605 0.2979 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22672.99931801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53024803
PAW double counting = 18951.02163527 -18806.58457378
entropy T*S EENTRO = 0.04291818
eigenvalues EBANDS = -2146.98143138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46975175 eV
energy without entropy = -383.51266993 energy(sigma->0) = -383.48405781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2730874E-03 (-0.2899037E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1639754 magnetization
Broyden mixing:
rms(total) = 0.30802E-01 rms(broyden)= 0.30801E-01
rms(prec ) = 0.31341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
7.4206 3.4178 2.5013 2.3329 2.3329 2.1146 2.1146 1.5235 1.5235 1.4045
1.4045 1.1421 1.1421 1.1116 0.9281 0.9281 0.8692 0.8692 0.7263 0.6917
0.6917 0.6452 0.6452 0.5043 0.5043 0.5962 0.5962 0.5718 0.4230 0.4230
0.2979 0.4610 0.4610 0.4682 0.4682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22672.77250765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52735365
PAW double counting = 18947.74639411 -18803.31035802
entropy T*S EENTRO = 0.04243239
eigenvalues EBANDS = -2147.20410927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47002484 eV
energy without entropy = -383.51245723 energy(sigma->0) = -383.48416897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1504719E-03 (-0.2706930E-05)
number of electron 183.9999992 magnetization
augmentation part 6.1639817 magnetization
Broyden mixing:
rms(total) = 0.29799E-01 rms(broyden)= 0.29799E-01
rms(prec ) = 0.30331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
7.4912 2.5716 3.4361 2.4606 2.4606 2.3333 2.3333 1.4985 1.4985 1.5077
1.5077 1.2762 0.9978 0.9978 1.0867 1.0867 0.9205 0.9205 0.5036 0.5036
0.8082 0.8082 0.5773 0.5773 0.7554 0.6488 0.6488 0.7058 0.7058 0.4230
0.4230 0.6110 0.2979 0.4615 0.4615 0.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22672.62728350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52609681
PAW double counting = 18946.73079317 -18802.29513152
entropy T*S EENTRO = 0.04201759
eigenvalues EBANDS = -2147.34743780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47017531 eV
energy without entropy = -383.51219290 energy(sigma->0) = -383.48418118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.5109373E-03 (-0.2162210E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1639090 magnetization
Broyden mixing:
rms(total) = 0.29153E-01 rms(broyden)= 0.29153E-01
rms(prec ) = 0.29712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
7.4545 2.6109 3.4361 3.4361 3.1571 1.4886 1.4886 2.2471 2.2471 1.3322
1.3322 1.2554 1.2554 1.1870 1.1349 1.1349 0.9220 0.9220 0.8781 0.8781
0.5037 0.5037 0.5839 0.5839 0.6925 0.6491 0.6491 0.6355 0.6355 0.4230
0.4230 0.5784 0.5784 0.5580 0.2979 0.4613 0.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22672.22401428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52457534
PAW double counting = 18946.61472321 -18802.17895984
entropy T*S EENTRO = 0.04081517
eigenvalues EBANDS = -2147.74859578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47068625 eV
energy without entropy = -383.51150142 energy(sigma->0) = -383.48429131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.8154192E-03 (-0.7432476E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1640715 magnetization
Broyden mixing:
rms(total) = 0.30594E-01 rms(broyden)= 0.30594E-01
rms(prec ) = 0.31329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
7.4413 3.5221 3.5221 2.6134 3.1494 2.2458 2.2458 1.4880 1.4880 1.3250
1.3250 1.2662 1.2662 1.1657 1.1657 1.1180 0.9186 0.9186 0.8855 0.8855
0.5037 0.5037 0.5840 0.5840 0.6491 0.6491 0.6725 0.6415 0.6415 0.4230
0.4230 0.5573 0.5573 0.5619 0.4616 0.4616 0.2979 0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22671.73447970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52251911
PAW double counting = 18946.96172572 -18802.52489813
entropy T*S EENTRO = 0.03970733
eigenvalues EBANDS = -2148.23684594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47150167 eV
energy without entropy = -383.51120900 energy(sigma->0) = -383.48473745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1423182E-03 (-0.4546961E-04)
number of electron 183.9999992 magnetization
augmentation part 6.1641736 magnetization
Broyden mixing:
rms(total) = 0.32801E-01 rms(broyden)= 0.32801E-01
rms(prec ) = 0.33602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
7.4421 3.5419 3.5419 2.6149 3.1532 2.2647 2.2647 1.4876 1.4876 1.3214
1.3214 1.2804 1.2804 1.1699 1.1699 1.1116 0.9205 0.9205 0.8837 0.8837
0.5037 0.5037 0.5848 0.5848 0.6491 0.6491 0.6603 0.6444 0.6444 0.4230
0.4230 0.5677 0.5677 0.5603 0.4615 0.4615 0.2979 0.1170 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22671.67405754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52230278
PAW double counting = 18946.95333170 -18802.51642739
entropy T*S EENTRO = 0.03961574
eigenvalues EBANDS = -2148.29717922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47164399 eV
energy without entropy = -383.51125973 energy(sigma->0) = -383.48484924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5105050E-05 (-0.9877936E-06)
number of electron 183.9999992 magnetization
augmentation part 6.1641736 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16329.25906435
-Hartree energ DENC = -22671.66513327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52229848
PAW double counting = 18947.02644204 -18802.58950176
entropy T*S EENTRO = 0.03959832
eigenvalues EBANDS = -2148.30612285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47164909 eV
energy without entropy = -383.51124741 energy(sigma->0) = -383.48484853
--------------------------------------------------------------------------------------------------------
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 -57.2400 2 -57.2977 3 -57.2051 4 -58.0102 5 -57.9179
6 -58.3452 7 -92.9138 8 -92.9249 9 -93.1164 10 -92.9092
11 -92.8770 12 -93.6314 13 -93.9511 14 -93.4189 15 -93.0014
16 -93.1530 17 -79.3063 18 -79.7063 19 -79.9202 20 -79.5438
21 -80.1171 22 -80.1882 23 -80.9480 24 -80.5977 25 -72.0139
26 -72.2355 27 -72.3877 28 -72.1567 29 -72.6784 30 -72.2581
31 -41.3277 32 -41.2443 33 -43.3202 34 -41.0826 35 -41.0479
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66 -40.0518 67 -40.0892 68 -40.0871 69 -43.4165 70 -43.3688
71 -43.0453 72 -43.0652
E-fermi : -5.2660 XC(G=0): -1.0631 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9085 2.00000
3 -24.6737 2.00000
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128 1.0593 0.00000
129 1.0720 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
10.158 13.508 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.508 17.960 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.299 -0.002 0.001 8.412 0.004 -0.002
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0.005 0.007 -0.002 0.003 8.400 0.004 -0.006 -18.572
total augmentation occupancy for first ion, spin component: 1
7.273 -3.082 0.058 -0.174 -0.108 0.008 -0.027 -0.017
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0.058 -0.041 1.594 -0.001 0.000 0.139 0.005 -0.003
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-0.017 0.010 -0.003 0.003 0.126 -0.000 0.001 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 4635.42437 5745.52687 5948.29533 1645.98507 976.94977 -2195.11215
Hartree 6375.59321 7817.53616 8480.43899 1383.77074 806.21965 -2013.11300
E(xc) -723.22726 -724.00219 -725.27048 0.72591 0.40464 -0.19905
Local -12945.27349-15539.83184-16464.50523 -3004.69873 -1755.93607 4212.84572
n-local -65.98451 -62.76450 -66.58468 0.51644 0.40097 0.53009
augment 8.29589 9.78616 13.57088 -1.31965 -1.09316 -0.14899
Kinetic 2694.02833 2730.45730 2789.79450 -23.38565 -26.98908 -4.82402
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3807112 -10.5292964 -11.4979491 1.5941269 -0.0432748 -0.0213969
in kB -1.4919317 -1.8744222 -2.0468615 0.2837860 -0.0077038 -0.0038091
external PRESSURE = -1.8044051 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.03135 11.41659 6.18179 -0.128160 -0.006183 0.017630
10.89798 9.17956 8.36204 -0.000674 -0.008670 0.009682
13.77882 9.99407 5.89759 -0.095356 -0.082802 -0.015832
18.70953 12.44044 5.26168 0.087822 -0.004130 0.005969
17.73611 10.54696 7.55018 0.022211 0.014020 -0.010111
19.06999 14.54768 7.56949 0.002608 0.001327 0.005881
10.33050 10.88394 7.83938 0.025067 0.000874 0.019831
12.87704 11.62228 6.11525 0.025632 -0.071934 0.007838
7.16895 10.93787 8.35503 0.039183 0.032658 -0.027206
5.90490 9.21161 10.47969 0.021822 -0.011980 0.029377
6.59470 8.02375 7.74124 0.002917 -0.029885 -0.001498
17.43562 11.19050 5.82577 -0.047840 0.046252 -0.019486
18.52901 14.20692 5.81189 0.046769 0.010066 0.002133
17.23254 8.69079 3.72400 -0.002119 -0.065246 0.014687
16.29904 6.00292 4.72331 -0.067116 -0.084235 -0.135893
19.24514 6.62097 4.74915 -0.059865 -0.004935 0.016873
10.72395 12.01904 8.98120 0.068757 0.000696 -0.049305
8.68287 10.84717 7.73620 -0.085170 0.007177 0.010622
13.26173 12.33328 7.59555 -0.002626 -0.034816 0.024885
13.24686 12.67293 4.87590 -0.075793 -0.049211 0.023862
15.96317 11.96631 5.74563 -0.007898 0.039358 0.024196
17.42507 9.90193 4.81653 -0.002036 0.099650 0.044353
16.88123 14.50587 5.63919 0.041101 0.036019 0.003951
19.35976 15.19376 4.76418 -0.010763 0.007432 -0.023329
6.57888 9.37729 8.86805 0.004617 -0.007603 -0.007252
6.41253 8.44700 6.08474 0.010743 -0.017314 -0.001939
4.39156 9.99158 10.78273 0.017813 -0.008088 0.014116
17.60841 7.12824 4.36954 0.032004 0.079969 0.011805
20.47557 7.54541 3.98181 0.026708 0.033852 -0.055436
15.58272 5.13966 3.41612 0.021950 0.055410 0.182346
10.73058 10.70175 5.39743 0.008285 0.006775 0.017573
10.56273 12.38247 5.92625 0.001126 0.000067 0.002600
11.62092 12.38588 8.83625 -0.056923 -0.027989 0.006968
10.63749 8.40776 7.62193 0.000273 0.018768 0.009813
10.42640 8.90285 9.31742 0.002957 0.007886 -0.019376
11.98781 9.15472 8.51075 -0.017974 0.000975 0.001185
14.85207 10.18869 5.85101 -0.076648 -0.095898 0.020303
13.50522 9.51961 4.94151 -0.113662 -0.066652 0.104908
13.60176 9.28957 6.72411 -0.141089 -0.017300 -0.095354
14.18765 12.60958 7.69555 -0.013519 -0.071837 0.001149
14.19902 12.68071 4.67453 -0.030619 -0.119678 -0.101558
7.11735 11.82319 9.55862 0.006795 0.004707 -0.006497
6.30240 11.50190 7.28015 0.009475 -0.000340 0.001550
5.70431 7.74949 10.69393 0.006883 0.007271 -0.002124
6.85154 9.79520 11.47061 0.003057 0.002209 -0.003437
7.89340 7.29217 7.82890 -0.002815 0.002518 0.000033
5.46753 7.13031 8.14075 -0.003853 0.006988 0.001454
7.22301 8.74050 5.54493 0.014878 0.006376 -0.010412
5.57303 8.91533 5.75275 -0.023910 0.019041 -0.012182
4.36897 10.98399 11.00677 0.001493 0.031156 0.006014
3.55117 9.71672 10.27878 -0.025873 -0.009225 -0.014455
19.70772 12.07279 5.54336 0.141121 0.036888 -0.031692
18.67397 12.45255 4.15786 0.036231 0.001939 -0.018260
16.03124 12.94393 5.67893 0.296850 0.219368 0.019519
18.69828 10.01537 7.59215 0.023700 -0.030658 0.049379
16.94905 9.83886 7.85120 -0.001126 0.013319 -0.026847
17.76108 11.35895 8.29272 0.005932 0.001166 0.002829
18.91243 15.60323 7.84198 -0.002116 0.006251 0.002666
20.13781 14.31960 7.70974 0.004658 -0.002475 0.002348
18.50111 13.93668 8.28619 -0.004903 -0.005029 0.005828
16.56592 15.42190 5.59464 -0.006970 0.024642 -0.005801
19.89589 15.90832 5.13933 0.014704 0.029039 0.004652
15.80325 8.65117 3.29305 0.010141 0.009805 0.003523
18.11013 9.01168 2.56289 0.004307 0.011014 -0.006230
16.89839 4.98740 5.63969 0.003020 0.008623 0.013258
15.19460 6.76309 5.37169 0.003611 0.007582 0.005046
19.52368 6.74300 6.21174 0.006672 0.003133 0.003667
19.35955 5.19224 4.32679 0.010255 0.012041 0.002969
20.87536 8.36103 4.43638 0.004687 -0.010593 -0.004533
20.56633 7.60391 2.97033 -0.008191 -0.000898 0.043060
14.91713 5.60355 2.80488 -0.052267 0.034269 -0.051861
16.10487 4.43073 2.90997 0.049041 -0.052974 -0.044423
-----------------------------------------------------------------------------------
total drift: -0.017499 -0.000129 -0.003907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4716490927 eV
energy without entropy= -383.5112474144 energy(sigma->0) = -383.48484853
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.184
2 0.673 1.507 0.017 2.197
3 0.673 1.510 0.017 2.200
4 0.672 1.499 0.013 2.184
5 0.672 1.506 0.017 2.195
6 0.671 1.504 0.017 2.193
7 0.667 0.957 0.333 1.957
8 0.673 0.958 0.313 1.944
9 0.673 0.965 0.274 1.912
10 0.679 0.982 0.236 1.896
11 0.680 0.981 0.236 1.896
12 0.665 0.961 0.338 1.964
13 0.672 0.959 0.317 1.948
14 0.672 0.964 0.277 1.912
15 0.678 0.981 0.236 1.895
16 0.679 0.979 0.239 1.897
17 1.246 2.954 0.011 4.210
18 1.233 2.981 0.004 4.218
19 1.244 2.948 0.010 4.202
20 1.248 2.940 0.011 4.199
21 1.244 2.960 0.010 4.215
22 1.230 2.990 0.004 4.223
23 1.240 2.957 0.010 4.206
24 1.245 2.944 0.010 4.199
25 0.975 2.183 0.006 3.164
26 0.961 2.236 0.014 3.211
27 0.964 2.227 0.014 3.204
28 0.974 2.196 0.006 3.176
29 0.959 2.243 0.013 3.216
30 0.961 2.237 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 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 0.163 0.002 0.000 0.166
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.147 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
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 0.151 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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.09 55.82 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 342.480
User time (sec): 335.918
System time (sec): 6.561
Elapsed time (sec): 342.601
Maximum memory used (kb): 2959056.
Average memory used (kb): N/A
Minor page faults: 317487
Major page faults: 0
Voluntary context switches: 4597