iterations/neb0_image01_iter57_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:59:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.257 0.492 0.263- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.537 0.224- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.74
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.421 0.456- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.598 0.253- 41 0.96 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.639 0.499 0.485- 14 1.64 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.74 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.668- 69 1.01 70 1.02 16 1.72
30 0.618 0.257 0.348- 72 1.01 71 1.02 15 1.72
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.96
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.01
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.360- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.01
70 0.641 0.355 0.681- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.627 0.218 0.388- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202737230 0.529226310 0.305038250
0.254256850 0.398494460 0.257068840
0.124098100 0.458086830 0.207023170
0.657739030 0.637373150 0.507102480
0.561015810 0.578772240 0.508925590
0.607620180 0.774216640 0.506231750
0.256536220 0.491655490 0.263333070
0.155901600 0.537458350 0.224484590
0.348073680 0.541102100 0.339883150
0.437282830 0.476796250 0.341059350
0.362438730 0.424405840 0.464059630
0.618315760 0.573039770 0.459930040
0.655350930 0.723918950 0.461740820
0.648707740 0.420627600 0.456326140
0.583562370 0.319408640 0.384967510
0.578400820 0.364048540 0.580210790
0.268745740 0.523685660 0.164797160
0.296837970 0.511788780 0.333422650
0.180084630 0.563177010 0.129709690
0.120721250 0.598486780 0.253181360
0.615993150 0.580924760 0.350292440
0.638550300 0.498588400 0.484503970
0.652449910 0.712229260 0.351274930
0.702649970 0.766278220 0.477346750
0.382937390 0.478902760 0.382022740
0.332947640 0.461544500 0.549638090
0.459739020 0.556093900 0.347202590
0.603237970 0.368481140 0.473782120
0.613423000 0.383446580 0.667502760
0.618169290 0.256509620 0.347635900
0.190982100 0.501047200 0.363740770
0.210652230 0.580152840 0.328754470
0.243563260 0.545226050 0.134765610
0.249006630 0.375347760 0.322821900
0.285953640 0.379199240 0.230363570
0.227456090 0.381586820 0.212250600
0.097693670 0.464713820 0.156915120
0.108401280 0.440725630 0.269188410
0.146197060 0.417906220 0.183464840
0.161551040 0.586883320 0.087287590
0.092318890 0.585655300 0.278033400
0.364690710 0.561793700 0.250311690
0.346499020 0.600086780 0.400910400
0.461032410 0.423694820 0.392965200
0.439164460 0.459614810 0.244353500
0.331068190 0.375120300 0.423354190
0.401941880 0.389813650 0.503376000
0.301249460 0.477758190 0.537946350
0.348550590 0.492643990 0.593223400
0.482244150 0.571309440 0.301216100
0.465586540 0.578760080 0.407074910
0.653928020 0.638920330 0.580267780
0.691822060 0.618960670 0.493998800
0.628320820 0.623108650 0.327862640
0.560720950 0.569372930 0.581214210
0.539017010 0.541543170 0.477382010
0.546319980 0.628526370 0.497362540
0.606772270 0.824699370 0.477297650
0.610030210 0.779597050 0.579123790
0.575448340 0.750175330 0.491927600
0.659711300 0.750011530 0.313265590
0.703030380 0.800479450 0.523301650
0.660192990 0.415468170 0.359592960
0.687836130 0.399684470 0.511174480
0.541585980 0.287771780 0.418167980
0.575384070 0.362167120 0.305600640
0.540783870 0.412609640 0.586733210
0.561907740 0.294275820 0.591452700
0.619925800 0.432147740 0.681288460
0.640636300 0.354682970 0.680621920
0.642540500 0.267252270 0.302522190
0.627434740 0.218039820 0.387633140
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)
0.20273723 0.52922631 0.30503825
0.25425685 0.39849446 0.25706884
0.12409810 0.45808683 0.20702317
0.65773903 0.63737315 0.50710248
0.56101581 0.57877224 0.50892559
0.60762018 0.77421664 0.50623175
0.25653622 0.49165549 0.26333307
0.15590160 0.53745835 0.22448459
0.34807368 0.54110210 0.33988315
0.43728283 0.47679625 0.34105935
0.36243873 0.42440584 0.46405963
0.61831576 0.57303977 0.45993004
0.65535093 0.72391895 0.46174082
0.64870774 0.42062760 0.45632614
0.58356237 0.31940864 0.38496751
0.57840082 0.36404854 0.58021079
0.26874574 0.52368566 0.16479716
0.29683797 0.51178878 0.33342265
0.18008463 0.56317701 0.12970969
0.12072125 0.59848678 0.25318136
0.61599315 0.58092476 0.35029244
0.63855030 0.49858840 0.48450397
0.65244991 0.71222926 0.35127493
0.70264997 0.76627822 0.47734675
0.38293739 0.47890276 0.38202274
0.33294764 0.46154450 0.54963809
0.45973902 0.55609390 0.34720259
0.60323797 0.36848114 0.47378212
0.61342300 0.38344658 0.66750276
0.61816929 0.25650962 0.34763590
0.19098210 0.50104720 0.36374077
0.21065223 0.58015284 0.32875447
0.24356326 0.54522605 0.13476561
0.24900663 0.37534776 0.32282190
0.28595364 0.37919924 0.23036357
0.22745609 0.38158682 0.21225060
0.09769367 0.46471382 0.15691512
0.10840128 0.44072563 0.26918841
0.14619706 0.41790622 0.18346484
0.16155104 0.58688332 0.08728759
0.09231889 0.58565530 0.27803340
0.36469071 0.56179370 0.25031169
0.34649902 0.60008678 0.40091040
0.46103241 0.42369482 0.39296520
0.43916446 0.45961481 0.24435350
0.33106819 0.37512030 0.42335419
0.40194188 0.38981365 0.50337600
0.30124946 0.47775819 0.53794635
0.34855059 0.49264399 0.59322340
0.48224415 0.57130944 0.30121610
0.46558654 0.57876008 0.40707491
0.65392802 0.63892033 0.58026778
0.69182206 0.61896067 0.49399880
0.62832082 0.62310865 0.32786264
0.56072095 0.56937293 0.58121421
0.53901701 0.54154317 0.47738201
0.54631998 0.62852637 0.49736254
0.60677227 0.82469937 0.47729765
0.61003021 0.77959705 0.57912379
0.57544834 0.75017533 0.49192760
0.65971130 0.75001153 0.31326559
0.70303038 0.80047945 0.52330165
0.66019299 0.41546817 0.35959296
0.68783613 0.39968447 0.51117448
0.54158598 0.28777178 0.41816798
0.57538407 0.36216712 0.30560064
0.54078387 0.41260964 0.58673321
0.56190774 0.29427582 0.59145270
0.61992580 0.43214774 0.68128846
0.64063630 0.35468297 0.68062192
0.64254050 0.26725227 0.30252219
0.62743474 0.21803982 0.38763314
position of ions in cartesian coordinates (Angst):
6.08211690 10.58452620 4.57557375
7.62770550 7.96988920 3.85603260
3.72294300 9.16173660 3.10534755
19.73217090 12.74746300 7.60653720
16.83047430 11.57544480 7.63388385
18.22860540 15.48433280 7.59347625
7.69608660 9.83310980 3.94999605
4.67704800 10.74916700 3.36726885
10.44221040 10.82204200 5.09824725
13.11848490 9.53592500 5.11589025
10.87316190 8.48811680 6.96089445
18.54947280 11.46079540 6.89895060
19.66052790 14.47837900 6.92611230
19.46123220 8.41255200 6.84489210
17.50687110 6.38817280 5.77451265
17.35202460 7.28097080 8.70316185
8.06237220 10.47371320 2.47195740
8.90513910 10.23577560 5.00133975
5.40253890 11.26354020 1.94564535
3.62163750 11.96973560 3.79772040
18.47979450 11.61849520 5.25438660
19.15650900 9.97176800 7.26755955
19.57349730 14.24458520 5.26912395
21.07949910 15.32556440 7.16020125
11.48812170 9.57805520 5.73034110
9.98842920 9.23089000 8.24457135
13.79217060 11.12187800 5.20803885
18.09713910 7.36962280 7.10673180
18.40269000 7.66893160 10.01254140
18.54507870 5.13019240 5.21453850
5.72946300 10.02094400 5.45611155
6.31956690 11.60305680 4.93131705
7.30689780 10.90452100 2.02148415
7.47019890 7.50695520 4.84232850
8.57860920 7.58398480 3.45545355
6.82368270 7.63173640 3.18375900
2.93081010 9.29427640 2.35372680
3.25203840 8.81451260 4.03782615
4.38591180 8.35812440 2.75197260
4.84653120 11.73766640 1.30931385
2.76956670 11.71310600 4.17050100
10.94072130 11.23587400 3.75467535
10.39497060 12.00173560 6.01365600
13.83097230 8.47389640 5.89447800
13.17493380 9.19229620 3.66530250
9.93204570 7.50240600 6.35031285
12.05825640 7.79627300 7.55064000
9.03748380 9.55516380 8.06919525
10.45651770 9.85287980 8.89835100
14.46732450 11.42618880 4.51824150
13.96759620 11.57520160 6.10612365
19.61784060 12.77840660 8.70401670
20.75466180 12.37921340 7.40998200
18.84962460 12.46217300 4.91793960
16.82162850 11.38745860 8.71821315
16.17051030 10.83086340 7.16073015
16.38959940 12.57052740 7.46043810
18.20316810 16.49398740 7.15946475
18.30090630 15.59194100 8.68685685
17.26345020 15.00350660 7.37891400
19.79133900 15.00023060 4.69898385
21.09091140 16.00958900 7.84952475
19.80578970 8.30936340 5.39389440
20.63508390 7.99368940 7.66761720
16.24757940 5.75543560 6.27251970
17.26152210 7.24334240 4.58400960
16.22351610 8.25219280 8.80099815
16.85723220 5.88551640 8.87179050
18.59777400 8.64295480 10.21932690
19.21908900 7.09365940 10.20932880
19.27621500 5.34504540 4.53783285
18.82304220 4.36079640 5.81449710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447669E+04 (-0.4419292E+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 = 13788.46729937
-Hartree energ DENC = -19306.79790411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72231739
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01943391
eigenvalues EBANDS = -1103.59210138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.66899737 eV
energy without entropy = 1447.64956345 energy(sigma->0) = 1447.66251939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219895E+04 (-0.1142824E+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 = 13788.46729937
-Hartree energ DENC = -19306.79790411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72231739
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01678458
eigenvalues EBANDS = -2323.48434674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.77410268 eV
energy without entropy = 227.75731810 energy(sigma->0) = 227.76850782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5907307E+03 (-0.5873347E+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 = 13788.46729937
-Hartree energ DENC = -19306.79790411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72231739
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02734338
eigenvalues EBANDS = -2914.22563746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.95662924 eV
energy without entropy = -362.98397263 energy(sigma->0) = -362.96574370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7056434E+02 (-0.7029764E+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 = 13788.46729937
-Hartree energ DENC = -19306.79790411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72231739
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03897192
eigenvalues EBANDS = -2984.80160206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52096530 eV
energy without entropy = -433.55993722 energy(sigma->0) = -433.53395594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583282E+01 (-0.1580906E+01)
number of electron 184.0000052 magnetization
augmentation part 8.2890952 magnetization
Broyden mixing:
rms(total) = 0.42621E+01 rms(broyden)= 0.42596E+01
rms(prec ) = 0.44223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -19306.79790411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72231739
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03907048
eigenvalues EBANDS = -2986.38498217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10424686 eV
energy without entropy = -435.14331734 energy(sigma->0) = -435.11727035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4601239E+02 (-0.1481717E+02)
number of electron 184.0000039 magnetization
augmentation part 6.3952366 magnetization
Broyden mixing:
rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -19735.67143409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05080372
PAW double counting = 10123.47080809 -9977.98050463
entropy T*S EENTRO = 0.04838901
eigenvalues EBANDS = -2531.71892883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09186177 eV
energy without entropy = -389.14025078 energy(sigma->0) = -389.10799144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468550E+01 (-0.1341385E+01)
number of electron 184.0000037 magnetization
augmentation part 6.1012898 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2866
1.2866 1.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -19878.34178067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27658212
PAW double counting = 15021.12624922 -14876.35733026
entropy T*S EENTRO = 0.02983291
eigenvalues EBANDS = -2393.06587007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62331179 eV
energy without entropy = -385.65314470 energy(sigma->0) = -385.63325610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1467181E+01 (-0.2276275E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1979602 magnetization
Broyden mixing:
rms(total) = 0.43457E+00 rms(broyden)= 0.43450E+00
rms(prec ) = 0.45402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.2697 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -19951.17490892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25042595
PAW double counting = 17227.79953906 -17083.23962779
entropy T*S EENTRO = 0.03438467
eigenvalues EBANDS = -2322.53494859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15613065 eV
energy without entropy = -384.19051533 energy(sigma->0) = -384.16759221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5498011E+00 (-0.1603266E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1705231 magnetization
Broyden mixing:
rms(total) = 0.12538E+00 rms(broyden)= 0.12524E+00
rms(prec ) = 0.14372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
2.2955 1.0918 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20033.76697898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45178983
PAW double counting = 18914.39552226 -18770.14446815
entropy T*S EENTRO = 0.01631123
eigenvalues EBANDS = -2243.26751069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60632953 eV
energy without entropy = -383.62264076 energy(sigma->0) = -383.61176661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7829311E-01 (-0.1519403E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1607979 magnetization
Broyden mixing:
rms(total) = 0.99574E-01 rms(broyden)= 0.99529E-01
rms(prec ) = 0.11677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.2513 1.2246 0.9362 1.0256 1.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20051.23520762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92056190
PAW double counting = 18985.04002020 -18840.76058670
entropy T*S EENTRO = 0.03838165
eigenvalues EBANDS = -2226.24021080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52803642 eV
energy without entropy = -383.56641806 energy(sigma->0) = -383.54083030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2064950E-01 (-0.3653920E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1608759 magnetization
Broyden mixing:
rms(total) = 0.73808E-01 rms(broyden)= 0.73673E-01
rms(prec ) = 0.88237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
2.2690 1.3203 0.9342 0.9342 0.8665 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20065.49562489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15408756
PAW double counting = 18975.77184021 -18831.43512813
entropy T*S EENTRO = 0.03454665
eigenvalues EBANDS = -2212.24611329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50738692 eV
energy without entropy = -383.54193357 energy(sigma->0) = -383.51890247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2535074E-01 (-0.3899693E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1575590 magnetization
Broyden mixing:
rms(total) = 0.65976E-01 rms(broyden)= 0.65926E-01
rms(prec ) = 0.80515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.2587 1.3299 0.9259 1.0380 1.0380 0.7215 0.7215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20074.59282070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36017723
PAW double counting = 18992.46179433 -18848.10989130
entropy T*S EENTRO = 0.04475190
eigenvalues EBANDS = -2203.35505261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48203618 eV
energy without entropy = -383.52678808 energy(sigma->0) = -383.49695348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5127608E-02 (-0.8814640E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1555110 magnetization
Broyden mixing:
rms(total) = 0.62465E-01 rms(broyden)= 0.62249E-01
rms(prec ) = 0.75215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.2275 2.2275 1.0799 1.0799 0.7253 0.7253 0.6490 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20080.88245177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46064826
PAW double counting = 18985.83729804 -18841.46836564
entropy T*S EENTRO = 0.04616254
eigenvalues EBANDS = -2197.17920496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47690857 eV
energy without entropy = -383.52307112 energy(sigma->0) = -383.49229609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1777939E-01 (-0.1506237E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1542597 magnetization
Broyden mixing:
rms(total) = 0.30209E-01 rms(broyden)= 0.30187E-01
rms(prec ) = 0.40999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
2.6019 2.6019 1.0907 1.0907 0.9312 0.8421 0.8421 0.5935 0.5935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20098.19895146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73225028
PAW double counting = 18959.47554308 -18815.05679527
entropy T*S EENTRO = 0.04800457
eigenvalues EBANDS = -2180.16818536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45912919 eV
energy without entropy = -383.50713376 energy(sigma->0) = -383.47513071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2175344E-02 (-0.1971537E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1511269 magnetization
Broyden mixing:
rms(total) = 0.30065E-01 rms(broyden)= 0.29970E-01
rms(prec ) = 0.37031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.6668 2.6668 1.1646 1.1646 0.8128 0.8128 1.0512 0.8019 0.5297 0.5297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20113.42803356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96436179
PAW double counting = 18946.67978314 -18802.23733400
entropy T*S EENTRO = 0.05073978
eigenvalues EBANDS = -2165.19547596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45695384 eV
energy without entropy = -383.50769363 energy(sigma->0) = -383.47386710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4970390E-02 (-0.8843571E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1515739 magnetization
Broyden mixing:
rms(total) = 0.33840E-01 rms(broyden)= 0.33701E-01
rms(prec ) = 0.39769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
3.0063 2.5809 1.1926 1.1926 0.7608 0.7608 0.9444 0.9444 0.5606 0.5606
0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20119.49569373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02964939
PAW double counting = 18940.87689125 -18796.42828486
entropy T*S EENTRO = 0.05065592
eigenvalues EBANDS = -2159.20414717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46192423 eV
energy without entropy = -383.51258015 energy(sigma->0) = -383.47880954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4036535E-02 (-0.6049224E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1506897 magnetization
Broyden mixing:
rms(total) = 0.22798E-01 rms(broyden)= 0.22700E-01
rms(prec ) = 0.27335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
3.2200 2.5343 1.0908 1.0908 1.0017 0.9824 0.9824 0.8260 0.8260 0.5351
0.5351 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20124.38463388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06842995
PAW double counting = 18930.19444397 -18785.73929983
entropy T*S EENTRO = 0.04881492
eigenvalues EBANDS = -2154.36272086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46596077 eV
energy without entropy = -383.51477568 energy(sigma->0) = -383.48223241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1141698E-02 (-0.5289780E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1507112 magnetization
Broyden mixing:
rms(total) = 0.19734E-01 rms(broyden)= 0.19692E-01
rms(prec ) = 0.24286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
3.7154 2.4883 1.2619 1.2619 1.0774 1.0774 0.8642 0.8642 0.6406 0.6406
0.5996 0.5996 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20126.02469219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08726838
PAW double counting = 18927.77950490 -18783.32125259
entropy T*S EENTRO = 0.05024552
eigenvalues EBANDS = -2152.74718145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46710247 eV
energy without entropy = -383.51734799 energy(sigma->0) = -383.48385097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1161508E-01 (-0.4008480E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1492016 magnetization
Broyden mixing:
rms(total) = 0.19782E-01 rms(broyden)= 0.19751E-01
rms(prec ) = 0.22450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
4.1340 2.5137 1.8601 1.2619 1.0478 1.0478 0.9462 0.9462 0.7197 0.7197
0.6190 0.5291 0.5291 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20134.43319491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15215485
PAW double counting = 18919.90275830 -18775.44102755
entropy T*S EENTRO = 0.04968781
eigenvalues EBANDS = -2144.41810102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47871754 eV
energy without entropy = -383.52840536 energy(sigma->0) = -383.49528015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6376975E-02 (-0.1250413E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1498766 magnetization
Broyden mixing:
rms(total) = 0.77148E-02 rms(broyden)= 0.76390E-02
rms(prec ) = 0.93747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
4.3773 2.5213 1.5933 1.5933 1.0335 1.0335 0.7485 0.7485 0.8698 0.8698
0.8016 0.8016 0.5315 0.5315 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20137.89191150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16210148
PAW double counting = 18915.62824696 -18771.16489547
entropy T*S EENTRO = 0.04927864
eigenvalues EBANDS = -2140.97691960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48509452 eV
energy without entropy = -383.53437315 energy(sigma->0) = -383.50152073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5785584E-02 (-0.1146155E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1505164 magnetization
Broyden mixing:
rms(total) = 0.11683E-01 rms(broyden)= 0.11653E-01
rms(prec ) = 0.13196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
5.1862 2.6085 2.3514 1.2019 1.1730 1.1730 0.9817 0.9817 0.9192 0.9192
0.7166 0.7166 0.6684 0.5344 0.5344 0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20139.66134727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16278795
PAW double counting = 18914.62019875 -18770.15582999
entropy T*S EENTRO = 0.04944073
eigenvalues EBANDS = -2139.21513525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49088010 eV
energy without entropy = -383.54032083 energy(sigma->0) = -383.50736035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7051423E-02 (-0.5196179E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1496119 magnetization
Broyden mixing:
rms(total) = 0.59007E-02 rms(broyden)= 0.58684E-02
rms(prec ) = 0.67512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
6.0445 2.8412 2.4279 1.3638 1.3638 1.2680 1.0065 1.0065 0.9108 0.9108
0.7215 0.7215 0.6576 0.6576 0.5350 0.5350 0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20142.27627074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16958803
PAW double counting = 18916.25667073 -18771.79378104
entropy T*S EENTRO = 0.04927739
eigenvalues EBANDS = -2136.61242086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49793153 eV
energy without entropy = -383.54720891 energy(sigma->0) = -383.51435732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3505731E-02 (-0.2405849E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1496319 magnetization
Broyden mixing:
rms(total) = 0.35667E-02 rms(broyden)= 0.35627E-02
rms(prec ) = 0.41414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
6.4492 3.0922 2.4434 1.4365 1.2595 1.2595 1.0095 1.0095 0.9795 0.9795
0.7252 0.7252 0.8288 0.7565 0.7565 0.5347 0.5347 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20143.29201974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16767579
PAW double counting = 18916.28903789 -18771.82523525
entropy T*S EENTRO = 0.04946008
eigenvalues EBANDS = -2135.59936099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50143726 eV
energy without entropy = -383.55089733 energy(sigma->0) = -383.51792395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3190506E-02 (-0.1980960E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1498409 magnetization
Broyden mixing:
rms(total) = 0.25768E-02 rms(broyden)= 0.25639E-02
rms(prec ) = 0.29931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
7.0100 3.1589 2.2824 2.0478 1.2511 1.2511 1.2985 0.9605 0.9605 1.1000
1.1000 0.7225 0.7225 0.7326 0.7326 0.6725 0.5348 0.5348 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20143.79920225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16334344
PAW double counting = 18918.24770606 -18773.78347690
entropy T*S EENTRO = 0.04960507
eigenvalues EBANDS = -2135.09160814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50462776 eV
energy without entropy = -383.55423283 energy(sigma->0) = -383.52116278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2160925E-02 (-0.9763784E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1497725 magnetization
Broyden mixing:
rms(total) = 0.16281E-02 rms(broyden)= 0.16224E-02
rms(prec ) = 0.18873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
7.4525 3.5094 2.1777 1.9805 1.9805 0.9932 0.9932 1.1105 1.1105 1.1435
0.7237 0.7237 0.8877 0.8877 0.9194 0.7132 0.7132 0.5346 0.5346 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.13147605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16084406
PAW double counting = 18918.83898294 -18774.37428521
entropy T*S EENTRO = 0.04957491
eigenvalues EBANDS = -2134.75943430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50678869 eV
energy without entropy = -383.55636359 energy(sigma->0) = -383.52331366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1272832E-02 (-0.6589548E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1496447 magnetization
Broyden mixing:
rms(total) = 0.25140E-02 rms(broyden)= 0.25086E-02
rms(prec ) = 0.28359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
7.8869 4.0248 2.4864 2.4864 1.4994 1.4994 1.1807 1.1807 0.9759 0.9759
1.0155 1.0155 0.7229 0.7229 0.9651 0.7538 0.7538 0.7092 0.5347 0.5347
0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.26435791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15856317
PAW double counting = 18919.47130478 -18775.00673801
entropy T*S EENTRO = 0.04954025
eigenvalues EBANDS = -2134.62537877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50806152 eV
energy without entropy = -383.55760177 energy(sigma->0) = -383.52457494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8710015E-03 (-0.6834417E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1496549 magnetization
Broyden mixing:
rms(total) = 0.93107E-03 rms(broyden)= 0.91514E-03
rms(prec ) = 0.10725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
8.1108 4.3783 2.5587 2.5587 1.5394 1.5394 1.2259 1.2259 0.9712 0.9712
0.7230 0.7230 0.9307 0.9307 1.0010 1.0010 0.5347 0.5347 0.7224 0.7224
0.6672 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.32733373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15684137
PAW double counting = 18920.00135299 -18775.53674181
entropy T*S EENTRO = 0.04956042
eigenvalues EBANDS = -2134.56161672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50893252 eV
energy without entropy = -383.55849294 energy(sigma->0) = -383.52545266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2134418E-03 (-0.7899903E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1496343 magnetization
Broyden mixing:
rms(total) = 0.10278E-02 rms(broyden)= 0.10268E-02
rms(prec ) = 0.11622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
8.1331 4.5767 2.5727 2.5727 1.7219 1.7219 1.1637 1.1637 1.0235 1.0235
0.8994 0.8994 0.7228 0.7228 1.0059 0.9447 0.9447 0.7569 0.7569 0.5347
0.5347 0.7059 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.35202422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15633148
PAW double counting = 18919.83674292 -18775.37217488
entropy T*S EENTRO = 0.04954441
eigenvalues EBANDS = -2134.53657063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50914596 eV
energy without entropy = -383.55869037 energy(sigma->0) = -383.52566076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1652790E-03 (-0.4755120E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1496188 magnetization
Broyden mixing:
rms(total) = 0.36637E-03 rms(broyden)= 0.36325E-03
rms(prec ) = 0.44696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6080
8.4044 5.1521 2.8357 2.8357 1.8807 1.8807 1.3013 1.3013 1.0130 1.0130
0.9388 0.9388 0.7228 0.7228 1.1329 1.0186 0.9479 0.9479 0.5347 0.5347
0.7502 0.7502 0.6937 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.35993934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15605967
PAW double counting = 18919.58993208 -18775.12538674
entropy T*S EENTRO = 0.04956463
eigenvalues EBANDS = -2134.52854651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50931124 eV
energy without entropy = -383.55887587 energy(sigma->0) = -383.52583278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1849143E-03 (-0.8445686E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1496216 magnetization
Broyden mixing:
rms(total) = 0.35372E-03 rms(broyden)= 0.35156E-03
rms(prec ) = 0.38763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
8.4828 5.5014 2.6724 2.6724 2.0271 2.0271 1.2813 1.2813 1.0318 1.0318
0.9400 0.9400 1.1141 0.7228 0.7228 0.9553 0.9351 0.8527 0.8527 0.5347
0.5347 0.7383 0.7383 0.6954 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.38400506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15591649
PAW double counting = 18919.13101487 -18774.66647460
entropy T*S EENTRO = 0.04954729
eigenvalues EBANDS = -2134.50450011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50949616 eV
energy without entropy = -383.55904344 energy(sigma->0) = -383.52601192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1613882E-04 (-0.1633348E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1496247 magnetization
Broyden mixing:
rms(total) = 0.27805E-03 rms(broyden)= 0.27802E-03
rms(prec ) = 0.30593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
8.4730 5.5234 2.7313 2.7313 2.0833 2.0833 1.2664 1.2664 1.0162 1.0162
1.0651 1.0651 0.8997 0.8997 0.7230 0.7230 0.8510 0.8510 0.9097 0.5347
0.5347 0.7486 0.7486 0.3400 0.6973 0.6973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.38361451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15590831
PAW double counting = 18919.30849696 -18774.84401063
entropy T*S EENTRO = 0.04954736
eigenvalues EBANDS = -2134.50484475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50951229 eV
energy without entropy = -383.55905965 energy(sigma->0) = -383.52602808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2446395E-04 (-0.7775865E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1496251 magnetization
Broyden mixing:
rms(total) = 0.26840E-03 rms(broyden)= 0.26833E-03
rms(prec ) = 0.29763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
8.5983 6.0673 3.0815 2.5654 2.3332 2.3332 1.4802 1.4802 1.1319 1.1319
0.9470 0.9470 0.7228 0.7228 1.1606 0.9772 0.9772 1.0129 1.0129 0.5347
0.5347 0.9141 0.7455 0.7455 0.7765 0.6956 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.38775253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15595493
PAW double counting = 18919.27610117 -18774.81163879
entropy T*S EENTRO = 0.04954012
eigenvalues EBANDS = -2134.50074663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50953676 eV
energy without entropy = -383.55907688 energy(sigma->0) = -383.52605013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4299206E-04 (-0.1775672E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1496204 magnetization
Broyden mixing:
rms(total) = 0.13048E-03 rms(broyden)= 0.12940E-03
rms(prec ) = 0.14075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6237
8.6628 6.1303 3.3806 2.4918 2.4183 2.4183 1.3228 1.3228 1.1410 1.1410
1.2815 1.2815 0.7228 0.7228 0.9503 0.9503 0.9516 0.9516 0.9551 0.9551
0.9806 0.5347 0.5347 0.7462 0.7462 0.7272 0.7024 0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.39506613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15599333
PAW double counting = 18919.38028012 -18774.91587117
entropy T*S EENTRO = 0.04953888
eigenvalues EBANDS = -2134.49345976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50957975 eV
energy without entropy = -383.55911863 energy(sigma->0) = -383.52609271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1160621E-04 (-0.5580746E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1496179 magnetization
Broyden mixing:
rms(total) = 0.12249E-03 rms(broyden)= 0.12245E-03
rms(prec ) = 0.12984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
8.7113 6.2338 3.5478 2.4300 2.4300 2.3887 1.7993 1.3336 1.3336 1.1916
1.1916 0.9450 0.9450 1.0181 1.0181 0.7228 0.7228 1.0868 1.0868 0.9613
0.9613 0.5347 0.5347 0.3400 0.7425 0.7425 0.7527 0.7527 0.6747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.40082073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15603795
PAW double counting = 18919.38643064 -18774.92199113
entropy T*S EENTRO = 0.04953698
eigenvalues EBANDS = -2134.48779004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50959136 eV
energy without entropy = -383.55912834 energy(sigma->0) = -383.52610368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5692305E-05 (-0.3407177E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1496179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13788.46729937
-Hartree energ DENC = -20144.40275550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15602584
PAW double counting = 18919.35273268 -18774.88825933
entropy T*S EENTRO = 0.04953888
eigenvalues EBANDS = -2134.48588459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50959705 eV
energy without entropy = -383.55913593 energy(sigma->0) = -383.52611001
--------------------------------------------------------------------------------------------------------
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 -57.5852 2 -57.4216 3 -57.9739 4 -57.6557 5 -57.5861
6 -58.0336 7 -93.0737 8 -93.5253 9 -93.0601 10 -92.7988
11 -92.7867 12 -93.1972 13 -93.5796 14 -93.1390 15 -92.8354
16 -92.8117 17 -79.3832 18 -79.7421 19 -80.4341 20 -80.2389
21 -79.5161 22 -79.8173 23 -80.4978 24 -80.2803 25 -72.0022
26 -72.2340 27 -72.2716 28 -71.9423 29 -72.1677 30 -72.3618
31 -41.7062 32 -41.6127 33 -43.4403 34 -41.2122 35 -41.1674
36 -41.2715 37 -41.7840 38 -41.8147 39 -41.7459 40 -44.7729
41 -44.7365 42 -39.7464 43 -39.7180 44 -39.6982 45 -39.7710
46 -39.7134 47 -39.7833 48 -42.9018 49 -42.9532 50 -42.9952
51 -42.9456 52 -41.7644 53 -41.6838 54 -43.5534 55 -41.3781
56 -41.3105 57 -41.4477 58 -41.8372 59 -41.8717 60 -41.8112
61 -44.8055 62 -44.6979 63 -39.9157 64 -39.8362 65 -39.8320
66 -39.8623 67 -39.7626 68 -39.8361 69 -42.9424 70 -42.9173
71 -43.0465 72 -43.1153
E-fermi : -5.2046 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0515 2.00000
2 -25.0100 2.00000
3 -24.4852 2.00000
4 -24.4684 2.00000
5 -24.1644 2.00000
6 -24.0879 2.00000
7 -23.6535 2.00000
8 -23.5590 2.00000
9 -20.5405 2.00000
10 -20.5301 2.00000
11 -20.3528 2.00000
12 -20.3324 2.00000
13 -19.5792 2.00000
14 -19.5448 2.00000
15 -17.3023 2.00000
16 -17.2400 2.00000
17 -16.8041 2.00000
18 -16.7078 2.00000
19 -16.3990 2.00000
20 -16.2767 2.00000
21 -13.7098 2.00000
22 -13.6032 2.00000
23 -13.3663 2.00000
24 -13.2558 2.00000
25 -12.8216 2.00000
26 -12.7685 2.00000
27 -12.5404 2.00000
28 -12.5148 2.00000
29 -12.2800 2.00000
30 -12.1638 2.00000
31 -11.7213 2.00000
32 -11.6411 2.00000
33 -11.4822 2.00000
34 -11.3623 2.00000
35 -11.3242 2.00000
36 -11.3092 2.00000
37 -10.5610 2.00000
38 -10.5310 2.00000
39 -10.2549 2.00000
40 -10.1861 2.00000
41 -10.0084 2.00000
42 -9.9366 2.00000
43 -9.8537 2.00000
44 -9.7969 2.00000
45 -9.6638 2.00000
46 -9.6348 2.00000
47 -9.5653 2.00000
48 -9.5118 2.00000
49 -9.4686 2.00000
50 -9.3832 2.00000
51 -9.2708 2.00000
52 -9.1678 2.00000
53 -9.1577 2.00000
54 -9.0955 2.00000
55 -9.0794 2.00000
56 -8.9548 2.00000
57 -8.7974 2.00000
58 -8.7284 2.00000
59 -8.6510 2.00000
60 -8.6299 2.00000
61 -8.4865 2.00000
62 -8.4622 2.00000
63 -8.2426 2.00000
64 -8.2052 2.00000
65 -8.0856 2.00000
66 -8.0770 2.00000
67 -7.9312 2.00000
68 -7.9276 2.00000
69 -7.8406 2.00000
70 -7.8030 2.00000
71 -7.5476 2.00000
72 -7.4692 2.00000
73 -7.4466 2.00000
74 -7.3533 2.00000
75 -7.2085 2.00000
76 -7.1031 2.00000
77 -7.0644 2.00000
78 -7.0366 2.00000
79 -6.8842 2.00000
80 -6.8549 2.00000
81 -6.7766 2.00000
82 -6.7382 2.00000
83 -6.7085 2.00000
84 -6.5838 2.00000
85 -6.1045 2.00000
86 -6.0503 2.00000
87 -5.9722 2.00000
88 -5.9086 2.00001
89 -5.4100 2.05534
90 -5.4079 2.05348
91 -5.3629 1.97561
92 -5.3434 1.91556
93 -0.8386 -0.00000
94 -0.7623 -0.00000
95 -0.3764 -0.00000
96 -0.3501 -0.00000
97 -0.2083 -0.00000
98 -0.1168 -0.00000
99 -0.0638 -0.00000
100 -0.0387 -0.00000
101 0.1432 0.00000
102 0.2378 0.00000
103 0.2842 0.00000
104 0.3328 0.00000
105 0.3729 0.00000
106 0.4044 0.00000
107 0.5107 0.00000
108 0.5215 0.00000
109 0.5416 0.00000
110 0.5987 0.00000
111 0.6339 0.00000
112 0.6559 0.00000
113 0.6715 0.00000
114 0.6953 0.00000
115 0.7475 0.00000
116 0.7565 0.00000
117 0.8005 0.00000
118 0.8140 0.00000
119 0.8276 0.00000
120 0.8402 0.00000
121 0.9022 0.00000
122 0.9148 0.00000
123 0.9233 0.00000
124 1.0310 0.00000
125 1.0457 0.00000
126 1.0799 0.00000
127 1.0933 0.00000
128 1.1136 0.00000
129 1.1405 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.253 -3.074 0.104 0.203 -0.042 0.015 0.031 -0.007
-3.074 1.330 -0.078 -0.160 0.039 -0.008 -0.018 0.004
0.104 -0.078 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.042 0.039 -0.005 0.001 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5055.55740 3574.12839 5158.76879 599.56815 -448.32705 1356.95044
Hartree 7056.75121 5698.92201 7388.73714 500.01712 -375.55629 1316.36081
E(xc) -723.83878 -724.03280 -723.85696 0.27888 -0.29647 -0.12180
Local -14105.01047-11260.77925-14514.62029 -1092.01660 801.75774 -2675.65757
n-local -65.54529 -63.02627 -64.83690 0.04664 -0.30118 -1.31954
augment 11.03151 10.17996 10.09283 -0.31405 1.48043 -0.03062
Kinetic 2746.99568 2740.86117 2721.71525 -7.46739 20.80771 3.89818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2959916 -10.9840357 -11.2374071 0.1127402 -0.4351108 0.0798971
in kB -2.0109091 -1.9553748 -2.0004799 0.0200700 -0.0774583 0.0142232
external PRESSURE = -1.9889212 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
-----------------------------------------------------------------------------------------------
0.917E+02 -.317E+02 -.106E+03 -.906E+02 0.303E+02 0.103E+03 -.114E+01 0.139E+01 0.329E+01 -.119E-03 -.703E-05 0.387E-04
0.527E+02 0.182E+03 0.259E+02 -.524E+02 -.179E+03 -.256E+02 -.301E+00 -.309E+01 -.306E+00 -.781E-04 -.123E-03 -.914E-04
0.150E+03 0.112E+03 0.245E+02 -.148E+03 -.109E+03 -.243E+02 -.170E+01 -.253E+01 -.257E+00 -.836E-04 0.148E-04 -.183E-04
-.122E+03 -.286E+02 -.105E+03 0.119E+03 0.288E+02 0.102E+03 0.272E+01 -.164E+00 0.256E+01 0.432E-04 -.193E-03 0.146E-04
0.870E+02 -.525E+02 -.860E+02 -.841E+02 0.519E+02 0.847E+02 -.292E+01 0.575E+00 0.120E+01 0.344E-03 -.169E-03 0.203E-03
0.571E+02 -.146E+03 -.609E+02 -.549E+02 0.145E+03 0.596E+02 -.217E+01 0.166E+01 0.136E+01 0.733E-04 -.650E-04 0.982E-04
0.783E+02 0.536E+02 -.268E+01 -.805E+02 -.555E+02 0.106E+01 0.220E+01 0.185E+01 0.160E+01 -.137E-03 -.624E-04 -.183E-04
0.112E+03 0.223E+02 -.203E+02 -.112E+03 -.252E+02 0.220E+02 0.152E+00 0.298E+01 -.175E+01 -.181E-03 0.302E-04 0.116E-04
-.310E+02 -.160E+03 0.258E+02 0.327E+02 0.162E+03 -.270E+02 -.166E+01 -.232E+01 0.111E+01 -.401E-03 0.253E-03 -.181E-03
-.605E+02 0.938E+02 0.727E+02 0.621E+02 -.948E+02 -.737E+02 -.157E+01 0.102E+01 0.102E+01 0.369E-03 -.512E-03 -.186E-03
0.896E+01 0.161E+03 -.744E+02 -.916E+01 -.163E+03 0.758E+02 0.209E+00 0.208E+01 -.122E+01 0.800E-04 -.521E-03 0.342E-04
-.228E+02 -.484E+02 -.482E+02 0.211E+02 0.511E+02 0.484E+02 0.162E+01 -.273E+01 -.213E+00 0.194E-03 -.227E-03 0.118E-03
-.348E+02 -.868E+02 -.560E+02 0.328E+02 0.864E+02 0.585E+02 0.205E+01 0.452E+00 -.255E+01 0.153E-03 -.402E-04 -.186E-05
-.201E+03 0.101E+03 0.493E+02 0.203E+03 -.103E+03 -.508E+02 -.196E+01 0.224E+01 0.157E+01 -.117E-03 -.440E-03 0.158E-03
0.593E+02 0.942E+02 0.858E+02 -.611E+02 -.946E+02 -.875E+02 0.175E+01 0.408E+00 0.183E+01 0.476E-03 -.183E-03 0.180E-03
0.823E+02 0.108E+03 -.971E+02 -.837E+02 -.108E+03 0.990E+02 0.149E+01 0.241E+00 -.194E+01 0.587E-03 -.818E-05 0.112E-03
-.923E+02 -.596E+02 0.262E+03 0.128E+03 0.554E+02 -.273E+03 -.355E+02 0.427E+01 0.111E+02 -.163E-03 -.994E-04 -.138E-03
0.644E+02 -.545E+02 -.996E+02 -.711E+02 0.513E+02 0.117E+03 0.668E+01 0.317E+01 -.170E+02 -.383E-03 0.448E-04 -.245E-03
0.590E+02 -.110E+03 0.243E+03 -.252E+02 0.101E+03 -.242E+03 -.337E+02 0.943E+01 -.114E+01 -.858E-04 -.983E-04 -.818E-04
0.225E+03 -.229E+03 -.550E+02 -.209E+03 0.262E+03 0.475E+02 -.163E+02 -.335E+02 0.733E+01 -.207E-04 0.458E-04 0.815E-04
-.192E+02 0.258E+02 0.287E+03 0.399E+01 -.547E+02 -.306E+03 0.152E+02 0.289E+02 0.184E+02 0.418E-03 -.192E-03 0.138E-03
-.195E+03 0.449E+02 -.853E+02 0.201E+03 -.428E+02 0.100E+03 -.595E+01 -.201E+01 -.149E+02 -.201E-04 -.790E-03 0.693E-04
-.851E+02 -.111E+03 0.249E+03 0.763E+02 0.778E+02 -.255E+03 0.877E+01 0.334E+02 0.566E+01 0.153E-03 -.256E-03 -.931E-04
-.301E+03 -.174E+03 -.278E+02 0.327E+03 0.161E+03 0.360E+01 -.261E+02 0.128E+02 0.243E+02 0.381E-04 -.235E-03 -.102E-03
-.186E+02 0.458E+02 -.762E+01 0.187E+02 -.472E+02 0.818E+01 -.801E-01 0.139E+01 -.552E+00 -.272E-03 -.325E-03 -.119E-03
0.905E+02 0.419E+02 -.200E+03 -.894E+02 -.576E+02 0.203E+03 -.125E+01 0.156E+02 -.352E+01 -.315E-04 0.914E-04 0.150E-03
-.131E+02 -.119E+03 0.594E+02 -.410E+00 0.119E+03 -.636E+02 0.134E+02 0.192E+00 0.448E+01 0.812E-03 -.760E-04 0.101E-03
-.291E+02 0.123E+03 0.671E+00 0.280E+02 -.123E+03 -.318E+00 0.103E+01 0.513E+00 -.347E+00 0.341E-03 -.380E-03 0.351E-03
-.591E+02 0.768E+02 -.208E+03 0.456E+02 -.824E+02 0.214E+03 0.135E+02 0.540E+01 -.645E+01 -.179E-03 -.195E-03 -.316E-03
-.680E+02 0.179E+03 0.980E+02 0.545E+02 -.180E+03 -.104E+03 0.136E+02 0.686E+00 0.533E+01 -.252E-04 0.289E-03 0.245E-03
0.426E+02 0.272E+02 -.721E+02 -.443E+02 -.298E+02 0.763E+02 0.165E+01 0.266E+01 -.423E+01 -.463E-04 -.595E-05 0.368E-04
0.733E+01 -.740E+02 -.422E+02 -.619E+01 0.788E+02 0.440E+02 -.114E+01 -.486E+01 -.175E+01 -.335E-04 0.204E-04 0.227E-04
0.437E+02 -.488E+02 0.764E+02 -.498E+02 0.524E+02 -.803E+02 0.609E+01 -.359E+01 0.388E+01 -.694E-04 0.215E-04 -.607E-04
0.254E+02 0.630E+02 -.496E+02 -.262E+02 -.653E+02 0.544E+02 0.730E+00 0.231E+01 -.480E+01 -.258E-04 -.441E-04 0.392E-05
-.374E+02 0.600E+02 0.333E+02 0.420E+02 -.620E+02 -.353E+02 -.464E+01 0.191E+01 0.195E+01 0.797E-05 -.548E-04 -.409E-04
0.484E+02 0.581E+02 0.409E+02 -.522E+02 -.597E+02 -.442E+02 0.386E+01 0.170E+01 0.327E+01 -.215E-04 -.354E-04 -.356E-04
0.708E+02 0.139E+02 0.470E+02 -.747E+02 -.133E+02 -.507E+02 0.388E+01 -.594E+00 0.369E+01 -.240E-05 -.154E-06 0.628E-05
0.558E+02 0.402E+02 -.476E+02 -.581E+02 -.420E+02 0.521E+02 0.230E+01 0.176E+01 -.451E+01 -.161E-04 0.113E-04 -.347E-05
0.229E+01 0.679E+02 0.275E+02 0.934E+00 -.719E+02 -.293E+02 -.322E+01 0.397E+01 0.175E+01 -.290E-04 0.168E-04 -.372E-05
0.636E+02 -.615E+02 0.922E+02 -.682E+02 0.657E+02 -.979E+02 0.461E+01 -.414E+01 0.559E+01 -.202E-04 -.722E-05 -.257E-04
0.113E+03 0.129E+01 -.439E+02 -.121E+03 -.333E+01 0.473E+02 0.751E+01 0.199E+01 -.328E+01 0.428E-04 0.184E-04 -.206E-05
-.140E+02 -.347E+02 0.479E+02 0.150E+02 0.356E+02 -.507E+02 -.103E+01 -.893E+00 0.283E+01 -.473E-04 0.334E-04 -.920E-04
0.670E+01 -.625E+02 -.269E+02 -.680E+01 0.649E+02 0.288E+02 0.847E-01 -.244E+01 -.188E+01 -.560E-04 0.760E-04 0.188E-04
-.167E+02 0.412E+02 -.830E+01 0.181E+02 -.434E+02 0.988E+01 -.147E+01 0.217E+01 -.157E+01 0.146E-03 -.159E-03 0.480E-04
-.881E+01 0.224E+02 0.552E+02 0.891E+01 -.232E+02 -.582E+02 -.104E+00 0.727E+00 0.300E+01 0.564E-04 -.103E-03 -.135E-03
0.244E+02 0.596E+02 -.126E+01 -.263E+02 -.616E+02 0.158E-01 0.193E+01 0.204E+01 0.125E+01 -.199E-04 -.106E-03 -.375E-04
-.185E+02 0.434E+02 -.307E+02 0.209E+02 -.449E+02 0.319E+02 -.244E+01 0.146E+01 -.123E+01 0.877E-04 -.102E-03 0.462E-04
0.849E+02 -.186E+02 -.252E+02 -.915E+02 0.207E+02 0.240E+02 0.669E+01 -.218E+01 0.118E+01 -.238E-03 0.776E-04 -.821E-06
-.189E+02 -.443E+02 -.777E+02 0.222E+02 0.486E+02 0.825E+02 -.331E+01 -.432E+01 -.471E+01 0.105E-03 0.145E-03 0.191E-03
-.450E+02 -.391E+02 0.674E+02 0.500E+02 0.414E+02 -.726E+02 -.483E+01 -.225E+01 0.504E+01 0.231E-03 0.664E-04 -.163E-03
-.544E+01 -.540E+02 -.592E+02 0.655E+01 0.572E+02 0.653E+02 -.115E+01 -.321E+01 -.623E+01 0.126E-03 0.105E-03 0.205E-03
-.198E+02 -.101E+02 -.855E+02 0.193E+02 0.102E+02 0.907E+02 0.505E+00 -.102E+00 -.523E+01 0.257E-05 -.372E-04 0.136E-04
-.927E+02 0.160E+02 -.738E+01 0.976E+02 -.178E+02 0.649E+01 -.490E+01 0.178E+01 0.894E+00 -.155E-04 -.404E-04 -.377E-05
-.347E+02 -.621E+02 0.745E+02 0.377E+02 0.690E+02 -.775E+02 -.298E+01 -.684E+01 0.296E+01 0.715E-04 0.275E-04 -.224E-04
0.167E+02 -.383E+01 -.799E+02 -.168E+02 0.289E+01 0.851E+02 0.995E-01 0.941E+00 -.529E+01 0.615E-04 -.518E-04 0.565E-04
0.462E+02 0.256E+02 0.721E+01 -.494E+02 -.293E+02 -.952E+01 0.324E+01 0.365E+01 0.230E+01 0.124E-03 -.635E-04 0.724E-04
0.425E+02 -.630E+02 -.876E+01 -.447E+02 0.678E+02 0.794E+01 0.217E+01 -.478E+01 0.824E+00 0.662E-04 -.912E-06 0.513E-04
0.118E+02 -.815E+02 0.139E+02 -.120E+02 0.865E+02 -.160E+02 0.179E+00 -.497E+01 0.211E+01 0.160E-04 -.556E-04 0.357E-04
0.443E+01 -.348E+02 -.734E+02 -.415E+01 0.354E+02 0.787E+02 -.278E+00 -.545E+00 -.532E+01 0.102E-04 -.183E-04 0.599E-05
0.627E+02 -.137E+02 -.673E+00 -.675E+02 0.114E+02 -.391E+00 0.477E+01 0.232E+01 0.104E+01 0.625E-04 0.696E-05 0.333E-04
-.331E+02 -.888E+02 0.866E+02 0.349E+02 0.950E+02 -.916E+02 -.186E+01 -.630E+01 0.503E+01 0.132E-04 -.585E-04 -.583E-05
-.364E+02 -.884E+02 -.726E+02 0.368E+02 0.942E+02 0.784E+02 -.343E+00 -.586E+01 -.579E+01 -.223E-05 -.111E-03 -.716E-04
-.454E+02 0.149E+02 0.509E+02 0.461E+02 -.151E+02 -.539E+02 -.722E+00 0.164E+00 0.298E+01 -.286E-04 -.808E-04 0.704E-04
-.700E+02 0.257E+02 -.192E+02 0.724E+02 -.265E+02 0.209E+02 -.242E+01 0.862E+00 -.170E+01 -.109E-03 -.529E-04 -.357E-05
0.384E+02 0.421E+02 -.575E+00 -.409E+02 -.433E+02 0.154E+01 0.261E+01 0.131E+01 -.981E+00 0.163E-03 0.154E-04 0.135E-04
0.813E+01 0.288E+00 0.514E+02 -.867E+01 0.155E+01 -.539E+02 0.549E+00 -.180E+01 0.251E+01 0.106E-03 -.889E-04 0.969E-04
0.397E+02 -.316E+01 -.262E+02 -.420E+02 0.515E+01 0.264E+02 0.234E+01 -.199E+01 -.208E+00 0.193E-03 -.928E-04 0.191E-04
0.189E+02 0.565E+02 -.243E+02 -.200E+02 -.594E+02 0.247E+02 0.106E+01 0.289E+01 -.375E+00 0.139E-03 0.113E-03 -.532E-04
-.270E+02 -.585E+02 -.537E+02 0.283E+02 0.656E+02 0.553E+02 -.132E+01 -.694E+01 -.156E+01 -.546E-04 -.281E-03 -.114E-03
-.751E+02 0.564E+02 -.445E+02 0.807E+02 -.605E+02 0.460E+02 -.569E+01 0.408E+01 -.147E+01 -.226E-03 0.140E-03 -.139E-03
-.687E+02 0.117E+02 0.653E+02 0.737E+02 -.102E+02 -.700E+02 -.506E+01 -.148E+01 0.483E+01 -.111E-03 0.199E-04 0.160E-03
-.337E+02 0.838E+02 -.321E+02 0.357E+02 -.895E+02 0.364E+02 -.192E+01 0.556E+01 -.424E+01 -.426E-04 0.198E-03 -.495E-04
-----------------------------------------------------------------------------------------------
0.419E+02 -.605E+02 -.325E+02 0.711E-14 -.199E-12 0.782E-13 -.419E+02 0.605E+02 0.325E+02 0.240E-02 -.497E-02 0.655E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08212 10.58453 4.57557 0.047033 -0.011382 -0.000940
7.62771 7.96989 3.85603 0.014622 -0.048669 -0.008740
3.72294 9.16174 3.10535 0.004497 -0.007483 -0.003024
19.73217 12.74746 7.60654 -0.017513 0.021338 0.016199
16.83047 11.57544 7.63388 -0.011284 0.012003 -0.018987
18.22861 15.48433 7.59348 0.008655 -0.023842 -0.003606
7.69609 9.83311 3.95000 -0.074008 -0.045765 -0.010829
4.67705 10.74917 3.36727 0.011407 0.076023 0.008223
10.44221 10.82204 5.09825 0.016544 0.177596 -0.065047
13.11848 9.53592 5.11589 0.040530 -0.040408 -0.015654
10.87316 8.48812 6.96089 0.005987 -0.122842 0.094434
18.54947 11.46080 6.89895 -0.009076 0.005392 0.044470
19.66053 14.47838 6.92611 0.049521 0.002776 -0.011463
19.46123 8.41255 6.84489 0.008523 -0.040619 0.021015
17.50687 6.38817 5.77451 -0.100351 0.032108 0.147194
17.35202 7.28097 8.70316 0.110231 0.044900 -0.001542
8.06237 10.47371 2.47196 0.052789 0.009889 -0.014222
8.90514 10.23578 5.00134 -0.038055 -0.008431 0.039061
5.40254 11.26354 1.94565 0.009557 -0.023635 0.085459
3.62164 11.96974 3.79772 0.221055 0.024437 -0.123510
18.47979 11.61850 5.25439 -0.012053 0.029726 -0.034529
19.15651 9.97177 7.26756 -0.023838 0.007421 0.004852
19.57350 14.24459 5.26912 -0.052075 0.044557 -0.019470
21.07950 15.32556 7.16020 -0.022057 0.046761 0.088598
11.48812 9.57806 5.73034 0.025681 -0.051426 0.012669
9.98843 9.23089 8.24457 -0.108242 0.005426 -0.081092
13.79217 11.12188 5.20804 -0.090614 0.058819 0.325473
18.09714 7.36962 7.10673 -0.036938 -0.018779 0.005844
18.40269 7.66893 10.01254 -0.044652 -0.132484 -0.063691
18.54508 5.13019 5.21454 0.094000 0.057938 -0.179658
5.72946 10.02094 5.45611 0.008723 -0.009110 0.015468
6.31957 11.60306 4.93132 -0.003230 0.004748 -0.006146
7.30690 10.90452 2.02148 -0.029483 -0.011032 -0.009648
7.47020 7.50696 4.84233 -0.001553 0.023496 -0.008781
8.57861 7.58398 3.45545 -0.025021 0.004825 0.004268
6.82368 7.63174 3.18376 0.010646 0.002417 0.007822
2.93081 9.29428 2.35373 -0.028936 -0.002917 -0.018912
3.25204 8.81451 4.03783 -0.009857 -0.007212 0.014127
4.38591 8.35812 2.75197 0.008282 -0.006136 -0.000708
4.84653 11.73767 1.30931 -0.039249 0.033083 -0.049073
2.76957 11.71311 4.17050 -0.202506 -0.050517 0.082053
10.94072 11.23587 3.75468 0.002915 -0.021230 0.025208
10.39497 12.00174 6.01366 -0.010933 -0.030846 -0.007598
13.83097 8.47390 5.89448 -0.008939 0.021519 0.007524
13.17493 9.19230 3.66530 -0.000948 -0.004439 -0.037592
9.93205 7.50241 6.35031 0.022188 0.030829 0.007934
12.05826 7.79627 7.55064 -0.052304 0.041660 -0.024347
9.03748 9.55516 8.06920 0.074309 -0.038215 0.013948
10.45652 9.85288 8.89835 0.037519 0.029700 0.036853
14.46732 11.42619 4.51824 0.155735 0.047701 -0.181660
13.96760 11.57520 6.10612 -0.041298 -0.088784 -0.126962
19.61784 12.77841 8.70402 0.005329 0.007630 -0.008248
20.75466 12.37921 7.40998 0.009328 -0.023761 0.006519
18.84962 12.46217 4.91794 0.002952 -0.021960 0.017239
16.82163 11.38746 8.71821 0.034146 -0.002035 -0.004169
16.17051 10.83086 7.16073 0.033122 0.004614 -0.001128
16.38960 12.57053 7.46044 0.022674 -0.015791 -0.003504
18.20317 16.49399 7.15946 -0.002093 0.042295 -0.031516
18.30091 15.59194 8.68686 0.007329 0.003830 0.024518
17.26345 15.00351 7.37891 -0.017851 -0.018191 -0.023315
19.79134 15.00023 4.69898 -0.003676 -0.040097 0.027694
21.09091 16.00959 7.84952 -0.006283 -0.073989 -0.063247
19.80579 8.30936 5.39389 0.010284 0.014436 -0.005876
20.63508 7.99369 7.66762 -0.026936 0.016127 -0.013272
16.24758 5.75544 6.27252 0.045632 0.027464 -0.019355
17.26152 7.24334 4.58401 0.002238 0.041854 -0.043525
16.22352 8.25219 8.80100 -0.023065 0.003610 -0.005397
16.85723 5.88552 8.87179 -0.000929 -0.025752 0.009991
18.59777 8.64295 10.21933 0.021506 0.098305 0.030974
19.21909 7.09366 10.20933 -0.021876 0.019657 -0.005930
19.27622 5.34505 4.53783 -0.058029 -0.025005 0.050569
18.82304 4.36080 5.81450 0.020260 -0.084124 0.079705
-----------------------------------------------------------------------------------
total drift: 0.014071 -0.026532 -0.010093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5095970485 eV
energy without entropy= -383.5591359330 energy(sigma->0) = -383.52611001
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.194
4 0.671 1.492 0.013 2.177
5 0.672 1.502 0.017 2.191
6 0.672 1.505 0.017 2.194
7 0.667 0.960 0.335 1.962
8 0.672 0.958 0.317 1.947
9 0.677 0.963 0.268 1.909
10 0.678 0.985 0.239 1.903
11 0.679 0.980 0.235 1.894
12 0.665 0.958 0.334 1.957
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.274 1.912
15 0.678 0.982 0.236 1.897
16 0.680 0.978 0.235 1.893
17 1.243 2.951 0.010 4.205
18 1.236 2.973 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.011 4.201
21 1.244 2.949 0.010 4.203
22 1.235 2.976 0.005 4.215
23 1.242 2.951 0.010 4.203
24 1.245 2.942 0.010 4.197
25 0.974 2.198 0.006 3.178
26 0.964 2.232 0.014 3.210
27 0.963 2.237 0.014 3.214
28 0.975 2.193 0.006 3.173
29 0.962 2.239 0.014 3.215
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.156 0.006 0.000 0.163
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.162 0.004 0.000 0.166
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 715.521
User time (sec): 635.707
System time (sec): 79.814
Elapsed time (sec): 717.598
Maximum memory used (kb): 1305016.
Average memory used (kb): N/A
Minor page faults: 397754
Major page faults: 0
Voluntary context switches: 13569