iterations/neb0_image07_iter51_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 08:47:48
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 0.220 0.526 0.334- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.272 0.395 0.286- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.642 0.479- 52 1.10 53 1.11 12 1.85 13 1.87
5 0.557 0.583 0.508- 57 1.09 56 1.10 55 1.11 12 1.84
6 0.590 0.776 0.478- 60 1.10 59 1.10 58 1.11 13 1.89
7 0.274 0.489 0.292- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.173 0.535 0.253- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.364 0.538 0.367- 42 1.48 43 1.50 18 1.65 25 1.74
10 0.447 0.470 0.350- 45 1.49 44 1.51 25 1.73 27 1.80
11 0.379 0.420 0.493- 47 1.50 46 1.51 26 1.73 25 1.74
12 0.608 0.579 0.439- 21 1.64 22 1.64 5 1.84 4 1.85
13 0.639 0.728 0.433- 23 1.67 24 1.68 4 1.87 6 1.89
14 0.632 0.423 0.428- 64 1.49 63 1.51 22 1.64 28 1.75
15 0.566 0.322 0.357- 66 1.49 65 1.50 30 1.72 28 1.74
16 0.561 0.367 0.553- 68 1.50 67 1.50 29 1.72 28 1.78
17 0.286 0.520 0.193- 33 0.98 7 1.66
18 0.312 0.512 0.364- 9 1.65 7 1.65
19 0.198 0.561 0.160- 40 0.97 8 1.67
20 0.138 0.595 0.282- 41 0.97 8 1.66
21 0.594 0.587 0.334- 54 0.98 12 1.64
22 0.625 0.502 0.455- 14 1.64 12 1.64
23 0.634 0.716 0.323- 61 0.97 13 1.67
24 0.686 0.772 0.447- 62 0.97 13 1.68
25 0.396 0.471 0.406- 10 1.73 9 1.74 11 1.74
26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73
27 0.454 0.559 0.332- 50 1.04 51 1.09 10 1.80
28 0.585 0.371 0.444- 15 1.74 14 1.75 16 1.78
29 0.597 0.387 0.638- 69 1.00 70 1.00 16 1.72
30 0.600 0.259 0.318- 71 1.02 72 1.03 15 1.72
31 0.209 0.498 0.393- 1 1.10
32 0.228 0.577 0.358- 1 1.11
33 0.261 0.542 0.163- 17 0.98
34 0.267 0.372 0.352- 2 1.10
35 0.304 0.376 0.259- 2 1.10
36 0.245 0.379 0.241- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.298- 3 1.10
39 0.164 0.415 0.212- 3 1.10
40 0.179 0.584 0.116- 19 0.97
41 0.110 0.582 0.307- 20 0.97
42 0.380 0.558 0.278- 9 1.48
43 0.365 0.597 0.430- 9 1.50
44 0.478 0.433 0.412- 10 1.51
45 0.452 0.439 0.261- 10 1.49
46 0.347 0.369 0.455- 11 1.51
47 0.419 0.387 0.532- 11 1.50
48 0.319 0.476 0.568- 26 1.02
49 0.366 0.489 0.623- 26 1.02
50 0.488 0.564 0.318- 27 1.04
51 0.445 0.584 0.394- 27 1.09
52 0.640 0.643 0.550- 4 1.10
53 0.684 0.628 0.470- 4 1.11
54 0.607 0.625 0.302- 21 0.98
55 0.560 0.586 0.582- 5 1.11
56 0.547 0.533 0.486- 5 1.10
57 0.536 0.623 0.483- 5 1.09
58 0.589 0.827 0.449- 6 1.11
59 0.592 0.783 0.551- 6 1.10
60 0.558 0.753 0.463- 6 1.10
61 0.641 0.753 0.283- 23 0.97
62 0.686 0.805 0.494- 24 0.97
63 0.642 0.418 0.330- 14 1.51
64 0.671 0.402 0.482- 14 1.49
65 0.524 0.290 0.390- 15 1.50
66 0.558 0.365 0.277- 15 1.49
67 0.524 0.417 0.562- 16 1.50
68 0.544 0.298 0.563- 16 1.50
69 0.602 0.434 0.654- 29 1.00
70 0.624 0.358 0.652- 29 1.00
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.221 0.359- 30 1.03
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)
0.219994620 0.526142500 0.333837240
0.272228480 0.395495200 0.286077620
0.142127280 0.454878070 0.235575660
0.648791350 0.641960250 0.478759520
0.557376890 0.583262010 0.508334150
0.590363630 0.776465440 0.478010610
0.273570720 0.488861140 0.292043500
0.173447990 0.534632910 0.253296160
0.364136570 0.537837910 0.367400420
0.447053580 0.469994080 0.350075110
0.379001040 0.419968980 0.493227520
0.608169750 0.578770560 0.439246060
0.639464960 0.727825070 0.432514170
0.631858000 0.422912270 0.427667460
0.566076860 0.322069650 0.356558660
0.561267500 0.367435790 0.552546890
0.286389590 0.520224890 0.193154550
0.312108360 0.511568170 0.364277330
0.197882880 0.561444290 0.159677550
0.138012970 0.595041740 0.281634140
0.594482950 0.587066260 0.334200460
0.625353410 0.501579460 0.454868680
0.633605060 0.716213660 0.322566080
0.686223410 0.772462600 0.446659280
0.396481680 0.471455680 0.406092600
0.350378490 0.458059110 0.579644060
0.453959750 0.558539590 0.332421490
0.585480220 0.371129350 0.444163030
0.597364720 0.386577170 0.638058790
0.600215220 0.259014470 0.317916000
0.208692680 0.497526910 0.392537510
0.228436940 0.576776430 0.358014930
0.261310430 0.542162560 0.163148420
0.266976820 0.372301400 0.351764180
0.303962450 0.376468410 0.259313810
0.245489910 0.378681920 0.241132690
0.115586300 0.461123130 0.185587270
0.126518900 0.437448130 0.297897010
0.164338910 0.414726310 0.212252920
0.179119920 0.583807150 0.115892590
0.109615800 0.582044520 0.307380280
0.380033670 0.557565240 0.277618740
0.365060320 0.596589100 0.429870200
0.478403530 0.433231420 0.411685500
0.452272330 0.439032630 0.260605300
0.347270270 0.368864630 0.455272510
0.419365110 0.386656620 0.532256330
0.319050350 0.475573170 0.568188910
0.366248480 0.489462330 0.622754190
0.487620420 0.563884390 0.318089430
0.444827530 0.584421490 0.393841700
0.639902000 0.642500500 0.550166330
0.684238810 0.628291320 0.469523120
0.607491920 0.624514090 0.301596320
0.559843970 0.585900510 0.581779520
0.546722500 0.533300170 0.485944750
0.535756740 0.622504900 0.483174330
0.589421670 0.827098580 0.448509680
0.592202470 0.782635350 0.550989290
0.558007380 0.752891900 0.462897620
0.641055120 0.753016980 0.283340650
0.685857800 0.805116400 0.494262660
0.642313900 0.417795850 0.329597280
0.670812280 0.401758630 0.482098580
0.524133410 0.289733500 0.389599990
0.557757070 0.365108050 0.276889210
0.524173220 0.417030500 0.561679710
0.543703180 0.297914710 0.563294920
0.602317910 0.434404410 0.653869460
0.623571840 0.357782510 0.652226300
0.625258420 0.270122120 0.274044580
0.610067180 0.220645800 0.358714460
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)
0.21999462 0.52614250 0.33383724
0.27222848 0.39549520 0.28607762
0.14212728 0.45487807 0.23557566
0.64879135 0.64196025 0.47875952
0.55737689 0.58326201 0.50833415
0.59036363 0.77646544 0.47801061
0.27357072 0.48886114 0.29204350
0.17344799 0.53463291 0.25329616
0.36413657 0.53783791 0.36740042
0.44705358 0.46999408 0.35007511
0.37900104 0.41996898 0.49322752
0.60816975 0.57877056 0.43924606
0.63946496 0.72782507 0.43251417
0.63185800 0.42291227 0.42766746
0.56607686 0.32206965 0.35655866
0.56126750 0.36743579 0.55254689
0.28638959 0.52022489 0.19315455
0.31210836 0.51156817 0.36427733
0.19788288 0.56144429 0.15967755
0.13801297 0.59504174 0.28163414
0.59448295 0.58706626 0.33420046
0.62535341 0.50157946 0.45486868
0.63360506 0.71621366 0.32256608
0.68622341 0.77246260 0.44665928
0.39648168 0.47145568 0.40609260
0.35037849 0.45805911 0.57964406
0.45395975 0.55853959 0.33242149
0.58548022 0.37112935 0.44416303
0.59736472 0.38657717 0.63805879
0.60021522 0.25901447 0.31791600
0.20869268 0.49752691 0.39253751
0.22843694 0.57677643 0.35801493
0.26131043 0.54216256 0.16314842
0.26697682 0.37230140 0.35176418
0.30396245 0.37646841 0.25931381
0.24548991 0.37868192 0.24113269
0.11558630 0.46112313 0.18558727
0.12651890 0.43744813 0.29789701
0.16433891 0.41472631 0.21225292
0.17911992 0.58380715 0.11589259
0.10961580 0.58204452 0.30738028
0.38003367 0.55756524 0.27761874
0.36506032 0.59658910 0.42987020
0.47840353 0.43323142 0.41168550
0.45227233 0.43903263 0.26060530
0.34727027 0.36886463 0.45527251
0.41936511 0.38665662 0.53225633
0.31905035 0.47557317 0.56818891
0.36624848 0.48946233 0.62275419
0.48762042 0.56388439 0.31808943
0.44482753 0.58442149 0.39384170
0.63990200 0.64250050 0.55016633
0.68423881 0.62829132 0.46952312
0.60749192 0.62451409 0.30159632
0.55984397 0.58590051 0.58177952
0.54672250 0.53330017 0.48594475
0.53575674 0.62250490 0.48317433
0.58942167 0.82709858 0.44850968
0.59220247 0.78263535 0.55098929
0.55800738 0.75289190 0.46289762
0.64105512 0.75301698 0.28334065
0.68585780 0.80511640 0.49426266
0.64231390 0.41779585 0.32959728
0.67081228 0.40175863 0.48209858
0.52413341 0.28973350 0.38959999
0.55775707 0.36510805 0.27688921
0.52417322 0.41703050 0.56167971
0.54370318 0.29791471 0.56329492
0.60231791 0.43440441 0.65386946
0.62357184 0.35778251 0.65222630
0.62525842 0.27012212 0.27404458
0.61006718 0.22064580 0.35871446
position of ions in cartesian coordinates (Angst):
6.59983860 10.52285000 5.00755860
8.16685440 7.90990400 4.29116430
4.26381840 9.09756140 3.53363490
19.46374050 12.83920500 7.18139280
16.72130670 11.66524020 7.62501225
17.71090890 15.52930880 7.17015915
8.20712160 9.77722280 4.38065250
5.20343970 10.69265820 3.79944240
10.92409710 10.75675820 5.51100630
13.41160740 9.39988160 5.25112665
11.37003120 8.39937960 7.39841280
18.24509250 11.57541120 6.58869090
19.18394880 14.55650140 6.48771255
18.95574000 8.45824540 6.41501190
16.98230580 6.44139300 5.34837990
16.83802500 7.34871580 8.28820335
8.59168770 10.40449780 2.89731825
9.36325080 10.23136340 5.46415995
5.93648640 11.22888580 2.39516325
4.14038910 11.90083480 4.22451210
17.83448850 11.74132520 5.01300690
18.76060230 10.03158920 6.82303020
19.00815180 14.32427320 4.83849120
20.58670230 15.44925200 6.69988920
11.89445040 9.42911360 6.09138900
10.51135470 9.16118220 8.69466090
13.61879250 11.17079180 4.98632235
17.56440660 7.42258700 6.66244545
17.92094160 7.73154340 9.57088185
18.00645660 5.18028940 4.76874000
6.26078040 9.95053820 5.88806265
6.85310820 11.53552860 5.37022395
7.83931290 10.84325120 2.44722630
8.00930460 7.44602800 5.27646270
9.11887350 7.52936820 3.88970715
7.36469730 7.57363840 3.61699035
3.46758900 9.22246260 2.78380905
3.79556700 8.74896260 4.46845515
4.93016730 8.29452620 3.18379380
5.37359760 11.67614300 1.73838885
3.28847400 11.64089040 4.61070420
11.40101010 11.15130480 4.16428110
10.95180960 11.93178200 6.44805300
14.35210590 8.66462840 6.17528250
13.56816990 8.78065260 3.90907950
10.41810810 7.37729260 6.82908765
12.58095330 7.73313240 7.98384495
9.57151050 9.51146340 8.52283365
10.98745440 9.78924660 9.34131285
14.62861260 11.27768780 4.77134145
13.34482590 11.68842980 5.90762550
19.19706000 12.85001000 8.25249495
20.52716430 12.56582640 7.04284680
18.22475760 12.49028180 4.52394480
16.79531910 11.71801020 8.72669280
16.40167500 10.66600340 7.28917125
16.07270220 12.45009800 7.24761495
17.68265010 16.54197160 6.72764520
17.76607410 15.65270700 8.26483935
16.74022140 15.05783800 6.94346430
19.23165360 15.06033960 4.25010975
20.57573400 16.10232800 7.41393990
19.26941700 8.35591700 4.94395920
20.12436840 8.03517260 7.23147870
15.72400230 5.79467000 5.84399985
16.73271210 7.30216100 4.15333815
15.72519660 8.34061000 8.42519565
16.31109540 5.95829420 8.44942380
18.06953730 8.68808820 9.80804190
18.70715520 7.15565020 9.78339450
18.75775260 5.40244240 4.11066870
18.30201540 4.41291600 5.38071690
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2386
Maximum index for augmentation-charges 1425 (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) : 0.1446064E+04 (-0.4423032E+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 = 15009.97390296
-Hartree energ DENC = -20528.99640197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07618032
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03315658
eigenvalues EBANDS = -1104.87286835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.06392172 eV
energy without entropy = 1446.03076515 energy(sigma->0) = 1446.05286953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1214799E+04 (-0.1138818E+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 = 15009.97390296
-Hartree energ DENC = -20528.99640197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07618032
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03878870
eigenvalues EBANDS = -2319.67718113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.26524107 eV
energy without entropy = 231.22645237 energy(sigma->0) = 231.25231150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5985098E+03 (-0.5949788E+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 = 15009.97390296
-Hartree energ DENC = -20528.99640197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07618032
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03278011
eigenvalues EBANDS = -2918.18095822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.24454462 eV
energy without entropy = -367.27732473 energy(sigma->0) = -367.25547132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6493703E+02 (-0.6471552E+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 = 15009.97390296
-Hartree energ DENC = -20528.99640197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07618032
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01704899
eigenvalues EBANDS = -2983.10225934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.18157686 eV
energy without entropy = -432.19862585 energy(sigma->0) = -432.18725986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1415350E+01 (-0.1412746E+01)
number of electron 183.9999988 magnetization
augmentation part 8.2712408 magnetization
Broyden mixing:
rms(total) = 0.42576E+01 rms(broyden)= 0.42552E+01
rms(prec ) = 0.44175E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -20528.99640197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07618032
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01710351
eigenvalues EBANDS = -2984.51766375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.59692675 eV
energy without entropy = -433.61403026 energy(sigma->0) = -433.60262792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4569411E+02 (-0.1495629E+02)
number of electron 183.9999992 magnetization
augmentation part 6.3612573 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1457
1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -20956.57696745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.27623376
PAW double counting = 10115.34201443 -9969.83169399
entropy T*S EENTRO = 0.04398900
eigenvalues EBANDS = -2531.37200521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.90282091 eV
energy without entropy = -387.94680991 energy(sigma->0) = -387.91748391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3403329E+01 (-0.1301876E+01)
number of electron 183.9999994 magnetization
augmentation part 6.0790560 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
1.2824 1.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21097.31608910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30595562
PAW double counting = 14979.55170464 -14834.73459961
entropy T*S EENTRO = 0.03027769
eigenvalues EBANDS = -2394.55234943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.49949163 eV
energy without entropy = -384.52976932 energy(sigma->0) = -384.50958420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1464713E+01 (-0.2220198E+00)
number of electron 183.9999994 magnetization
augmentation part 6.1709222 magnetization
Broyden mixing:
rms(total) = 0.43195E+00 rms(broyden)= 0.43190E+00
rms(prec ) = 0.45057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2684 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21171.55670068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28660931
PAW double counting = 17199.37117012 -17054.76594446
entropy T*S EENTRO = 0.03623096
eigenvalues EBANDS = -2322.62175223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03477842 eV
energy without entropy = -383.07100938 energy(sigma->0) = -383.04685541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5698384E+00 (-0.6383719E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1495158 magnetization
Broyden mixing:
rms(total) = 0.10545E+00 rms(broyden)= 0.10535E+00
rms(prec ) = 0.12559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
2.2901 1.0075 1.0075 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21255.02549042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41191375
PAW double counting = 18887.52839071 -18743.22004071
entropy T*S EENTRO = 0.05287062
eigenvalues EBANDS = -2242.42819250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46494000 eV
energy without entropy = -382.51781062 energy(sigma->0) = -382.48256354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4261374E-01 (-0.3987801E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1306748 magnetization
Broyden mixing:
rms(total) = 0.10418E+00 rms(broyden)= 0.10403E+00
rms(prec ) = 0.12089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
2.2560 1.3066 1.0106 1.0106 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21275.69010453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97208384
PAW double counting = 18959.39515337 -18815.05795403
entropy T*S EENTRO = 0.04663387
eigenvalues EBANDS = -2222.30374734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42232626 eV
energy without entropy = -382.46896013 energy(sigma->0) = -382.43787088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2814635E-01 (-0.1677295E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1329287 magnetization
Broyden mixing:
rms(total) = 0.86695E-01 rms(broyden)= 0.86492E-01
rms(prec ) = 0.10237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
2.2854 1.2607 0.9090 0.9090 0.7915 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21284.89496226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11571110
PAW double counting = 18951.12420035 -18806.74796989
entropy T*S EENTRO = 0.05857497
eigenvalues EBANDS = -2213.26534272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39417991 eV
energy without entropy = -382.45275488 energy(sigma->0) = -382.41370490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1188191E-01 (-0.1123578E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1329658 magnetization
Broyden mixing:
rms(total) = 0.56394E-01 rms(broyden)= 0.56238E-01
rms(prec ) = 0.71911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.0911 2.0911 1.0947 1.0947 0.6989 0.5951 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21290.13468487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22194532
PAW double counting = 18965.81096291 -18821.42276926
entropy T*S EENTRO = 0.05248574
eigenvalues EBANDS = -2208.12584639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38229800 eV
energy without entropy = -382.43478374 energy(sigma->0) = -382.39979324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2396414E-01 (-0.2157563E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1320385 magnetization
Broyden mixing:
rms(total) = 0.39954E-01 rms(broyden)= 0.39893E-01
rms(prec ) = 0.52363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
2.2843 2.2843 1.1042 1.1042 0.7851 0.5661 0.5661 0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21310.98181824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55939096
PAW double counting = 18958.12192941 -18813.66895809
entropy T*S EENTRO = 0.05132875
eigenvalues EBANDS = -2187.65581519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35833386 eV
energy without entropy = -382.40966260 energy(sigma->0) = -382.37544344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5231897E-02 (-0.1069539E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1317156 magnetization
Broyden mixing:
rms(total) = 0.25772E-01 rms(broyden)= 0.25707E-01
rms(prec ) = 0.37188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.6835 2.6835 1.0963 1.0963 0.9886 0.6828 0.6828 0.3812 0.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21320.49180183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70481365
PAW double counting = 18950.13171446 -18805.66068037
entropy T*S EENTRO = 0.05446973
eigenvalues EBANDS = -2178.30722616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35310196 eV
energy without entropy = -382.40757169 energy(sigma->0) = -382.37125854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2589223E-02 (-0.7717266E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1286776 magnetization
Broyden mixing:
rms(total) = 0.15580E-01 rms(broyden)= 0.15559E-01
rms(prec ) = 0.24165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
2.9771 2.5368 1.2158 1.2158 1.0185 1.0185 0.7136 0.7136 0.3800 0.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21336.20494356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92705722
PAW double counting = 18929.54775931 -18785.04816782
entropy T*S EENTRO = 0.05320628
eigenvalues EBANDS = -2162.84103272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35051274 eV
energy without entropy = -382.40371902 energy(sigma->0) = -382.36824816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1056180E-01 (-0.8166938E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1261844 magnetization
Broyden mixing:
rms(total) = 0.19259E-01 rms(broyden)= 0.19227E-01
rms(prec ) = 0.23907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
3.5877 2.5089 1.3451 1.3451 0.9743 0.9743 0.9335 0.6441 0.6441 0.3754
0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21347.17712260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04248537
PAW double counting = 18916.67570576 -18772.17660749
entropy T*S EENTRO = 0.05346309
eigenvalues EBANDS = -2151.99460722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36107453 eV
energy without entropy = -382.41453762 energy(sigma->0) = -382.37889556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6284009E-02 (-0.4167085E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1259403 magnetization
Broyden mixing:
rms(total) = 0.13249E-01 rms(broyden)= 0.13194E-01
rms(prec ) = 0.16513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
4.3710 2.4880 2.0510 1.1767 1.1767 0.9727 0.9208 0.9208 0.6238 0.6238
0.3739 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21354.74393356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08887198
PAW double counting = 18895.03581657 -18750.52495096
entropy T*S EENTRO = 0.05324660
eigenvalues EBANDS = -2144.49201773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36735854 eV
energy without entropy = -382.42060514 energy(sigma->0) = -382.38510741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1044067E-01 (-0.2961144E-03)
number of electron 183.9999994 magnetization
augmentation part 6.1264427 magnetization
Broyden mixing:
rms(total) = 0.10093E-01 rms(broyden)= 0.10067E-01
rms(prec ) = 0.12027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
4.9101 2.4307 2.4307 1.1878 1.1878 0.9726 0.9726 1.0470 0.6290 0.6290
0.6664 0.3728 0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21361.97366897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13273588
PAW double counting = 18887.70497776 -18743.19293249
entropy T*S EENTRO = 0.05441657
eigenvalues EBANDS = -2137.31893653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.37779922 eV
energy without entropy = -382.43221578 energy(sigma->0) = -382.39593807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6516553E-02 (-0.8123405E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1263405 magnetization
Broyden mixing:
rms(total) = 0.64882E-02 rms(broyden)= 0.64866E-02
rms(prec ) = 0.77634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
5.3982 2.4868 2.4868 1.1571 1.1571 1.1521 1.0083 1.0083 0.7984 0.7984
0.6351 0.6351 0.3731 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21364.44736909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13886359
PAW double counting = 18890.11836887 -18745.60598354
entropy T*S EENTRO = 0.05393250
eigenvalues EBANDS = -2134.85773666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38431577 eV
energy without entropy = -382.43824827 energy(sigma->0) = -382.40229327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5777061E-02 (-0.3466462E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1265802 magnetization
Broyden mixing:
rms(total) = 0.31444E-02 rms(broyden)= 0.31372E-02
rms(prec ) = 0.41955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
6.1680 2.9238 2.4025 1.6400 1.4679 0.9839 0.9839 0.9939 0.9524 0.9524
0.7948 0.6327 0.6327 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21365.73601602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13248692
PAW double counting = 18894.51700353 -18750.00375595
entropy T*S EENTRO = 0.05354901
eigenvalues EBANDS = -2133.56896889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39009283 eV
energy without entropy = -382.44364184 energy(sigma->0) = -382.40794250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7192486E-02 (-0.3881468E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1261722 magnetization
Broyden mixing:
rms(total) = 0.18893E-02 rms(broyden)= 0.18859E-02
rms(prec ) = 0.24798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
6.7286 3.1893 2.3879 1.8432 1.2741 1.2741 1.0001 1.0001 0.9218 0.9218
0.8104 0.8104 0.6340 0.6340 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21367.08895208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12552401
PAW double counting = 18901.46278725 -18756.94932591
entropy T*S EENTRO = 0.05341532
eigenvalues EBANDS = -2132.21634248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39728532 eV
energy without entropy = -382.45070064 energy(sigma->0) = -382.41509042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2516096E-02 (-0.9441555E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1261681 magnetization
Broyden mixing:
rms(total) = 0.20684E-02 rms(broyden)= 0.20665E-02
rms(prec ) = 0.24588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
7.2019 3.6000 2.2300 2.2300 1.4445 1.4445 1.0646 1.0646 0.9011 0.9011
0.9883 0.8624 0.8624 0.6328 0.6328 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21367.53495355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12220498
PAW double counting = 18902.14507410 -18757.63122396
entropy T*S EENTRO = 0.05332143
eigenvalues EBANDS = -2131.76983298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39980141 eV
energy without entropy = -382.45312284 energy(sigma->0) = -382.41757522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.3021411E-02 (-0.1749720E-04)
number of electron 183.9999994 magnetization
augmentation part 6.1261902 magnetization
Broyden mixing:
rms(total) = 0.11395E-02 rms(broyden)= 0.11383E-02
rms(prec ) = 0.13498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
7.6587 4.0684 2.4307 2.4307 1.4669 1.4669 1.0537 1.0537 1.0342 1.0342
0.9593 0.8358 0.8358 0.6334 0.6334 0.7318 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21367.81131050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11644645
PAW double counting = 18902.10472360 -18757.59063934
entropy T*S EENTRO = 0.05340587
eigenvalues EBANDS = -2131.49105746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40282282 eV
energy without entropy = -382.45622869 energy(sigma->0) = -382.42062478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8660061E-03 (-0.3033867E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1261247 magnetization
Broyden mixing:
rms(total) = 0.80883E-03 rms(broyden)= 0.80782E-03
rms(prec ) = 0.96288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
7.8860 4.2445 2.5176 2.5176 1.4552 1.4552 1.2352 1.2352 0.9965 0.9965
0.9075 0.9075 0.9434 0.6333 0.6333 0.8023 0.8023 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21367.91653987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11549541
PAW double counting = 18902.29731365 -18757.78326345
entropy T*S EENTRO = 0.05338159
eigenvalues EBANDS = -2131.38568471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40368883 eV
energy without entropy = -382.45707042 energy(sigma->0) = -382.42148269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4758688E-03 (-0.2187129E-05)
number of electron 183.9999994 magnetization
augmentation part 6.1260962 magnetization
Broyden mixing:
rms(total) = 0.42245E-03 rms(broyden)= 0.42148E-03
rms(prec ) = 0.53730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
8.0676 4.8692 2.5530 2.5530 1.5994 1.5994 1.1243 1.1243 1.2256 0.9423
0.9423 0.9874 0.9874 0.8766 0.8766 0.6333 0.6333 0.7518 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21367.94325796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11467462
PAW double counting = 18902.03685709 -18757.52287281
entropy T*S EENTRO = 0.05342535
eigenvalues EBANDS = -2131.35859955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40416470 eV
energy without entropy = -382.45759005 energy(sigma->0) = -382.42197315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2907627E-03 (-0.7331746E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1260733 magnetization
Broyden mixing:
rms(total) = 0.37048E-03 rms(broyden)= 0.37015E-03
rms(prec ) = 0.44608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
8.2983 4.9081 2.6261 2.6261 1.7939 1.7939 1.2160 1.2160 0.9880 0.9880
1.0642 1.0642 1.0621 0.3730 0.3730 0.6332 0.6332 0.8567 0.8567 0.7788
0.7788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21367.96581150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11431981
PAW double counting = 18902.14338757 -18757.62949378
entropy T*S EENTRO = 0.05344234
eigenvalues EBANDS = -2131.33590846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40445546 eV
energy without entropy = -382.45789780 energy(sigma->0) = -382.42226957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1653700E-03 (-0.6421654E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1261226 magnetization
Broyden mixing:
rms(total) = 0.35836E-03 rms(broyden)= 0.35812E-03
rms(prec ) = 0.41107E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
8.3898 5.3222 2.9785 2.6191 1.8163 1.5780 1.5780 1.1012 1.1012 1.2049
1.2049 0.9775 0.9775 0.3730 0.3730 0.6333 0.6333 0.8932 0.8932 0.8809
0.7987 0.7987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21367.97923605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11397549
PAW double counting = 18901.57828843 -18757.06426847
entropy T*S EENTRO = 0.05345605
eigenvalues EBANDS = -2131.32244485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40462083 eV
energy without entropy = -382.45807688 energy(sigma->0) = -382.42243951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1346535E-03 (-0.3985031E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1261226 magnetization
Broyden mixing:
rms(total) = 0.21249E-03 rms(broyden)= 0.21218E-03
rms(prec ) = 0.24806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
8.5254 5.7114 3.3420 2.6027 2.2524 1.6444 1.6444 1.1636 1.1636 1.2228
0.3730 0.3730 1.0873 1.0873 0.9738 0.9738 0.6333 0.6333 0.8882 0.8882
0.8405 0.8405 0.7786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21367.99514931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11414099
PAW double counting = 18901.40462994 -18756.89071747
entropy T*S EENTRO = 0.05345438
eigenvalues EBANDS = -2131.30672258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40475548 eV
energy without entropy = -382.45820987 energy(sigma->0) = -382.42257361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5676831E-04 (-0.2752074E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1260938 magnetization
Broyden mixing:
rms(total) = 0.14465E-03 rms(broyden)= 0.14444E-03
rms(prec ) = 0.16533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
8.5690 6.0994 3.7902 2.6614 2.3089 1.7129 1.7129 1.4477 1.0976 1.0976
1.1958 1.1958 0.9945 0.9945 0.3730 0.3730 0.6333 0.6333 0.9006 0.9006
0.9163 0.9163 0.8058 0.8058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21368.01192756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11433379
PAW double counting = 18901.51274540 -18756.99890946
entropy T*S EENTRO = 0.05344301
eigenvalues EBANDS = -2131.29010600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40481225 eV
energy without entropy = -382.45825526 energy(sigma->0) = -382.42262659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3062972E-04 (-0.1295398E-06)
number of electron 183.9999994 magnetization
augmentation part 6.1260982 magnetization
Broyden mixing:
rms(total) = 0.79251E-04 rms(broyden)= 0.79177E-04
rms(prec ) = 0.92052E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7524
8.6981 6.2977 3.7427 2.4949 2.4949 1.8694 1.8694 1.1084 1.1084 1.3525
1.3525 1.1954 0.3730 0.3730 0.9842 0.9842 0.6333 0.6333 1.0132 1.0132
0.8837 0.8837 0.8344 0.8344 0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21368.01828355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11424658
PAW double counting = 18901.39016036 -18756.87628217
entropy T*S EENTRO = 0.05344083
eigenvalues EBANDS = -2131.28373350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40484288 eV
energy without entropy = -382.45828371 energy(sigma->0) = -382.42265649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1087343E-04 (-0.6567015E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1261066 magnetization
Broyden mixing:
rms(total) = 0.63310E-04 rms(broyden)= 0.63221E-04
rms(prec ) = 0.72574E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7180
8.6846 6.3376 3.8185 2.5256 2.5256 1.8193 1.8193 1.0874 1.0874 1.3494
1.3494 1.2378 0.3730 0.3730 1.0001 1.0001 0.6333 0.6333 1.0138 1.0138
0.8781 0.8781 0.8488 0.8488 0.7661 0.7661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21368.02423291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11430148
PAW double counting = 18901.47791528 -18756.96403661
entropy T*S EENTRO = 0.05343780
eigenvalues EBANDS = -2131.27784736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40485375 eV
energy without entropy = -382.45829155 energy(sigma->0) = -382.42266635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7089082E-05 (-0.2776293E-07)
number of electron 183.9999994 magnetization
augmentation part 6.1261066 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15009.97390296
-Hartree energ DENC = -21368.02823975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11439793
PAW double counting = 18901.52826162 -18757.01440341
entropy T*S EENTRO = 0.05343754
eigenvalues EBANDS = -2131.27392334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40486084 eV
energy without entropy = -382.45829839 energy(sigma->0) = -382.42267336
--------------------------------------------------------------------------------------------------------
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 -57.4812 2 -57.3722 3 -57.9191 4 -57.6958 5 -57.4640
6 -58.0818 7 -92.9723 8 -93.4267 9 -92.9945 10 -92.9481
11 -92.7944 12 -93.1197 13 -93.6752 14 -93.1716 15 -92.8094
16 -92.8640 17 -79.3092 18 -79.6025 19 -80.3879 20 -80.1832
21 -79.7433 22 -79.8346 23 -80.5116 24 -80.2530 25 -71.9620
26 -72.2469 27 -72.2753 28 -71.9906 29 -72.2003 30 -72.3538
31 -41.6340 32 -41.5284 33 -43.3624 34 -41.1568 35 -41.1234
36 -41.2296 37 -41.7232 38 -41.7572 39 -41.6888 40 -44.6714
41 -44.6154 42 -39.6668 43 -39.8594 44 -39.7829 45 -40.0471
46 -39.5240 47 -39.7665 48 -42.9124 49 -42.9185 50 -42.6849
51 -42.4206 52 -41.8667 53 -41.6933 54 -43.8326 55 -41.4029
56 -41.4539 57 -41.4768 58 -41.8065 59 -41.8303 60 -41.7663
61 -44.8600 62 -44.7185 63 -39.8313 64 -39.8495 65 -39.7904
66 -39.7831 67 -39.7588 68 -39.8357 69 -43.1838 70 -43.1778
71 -42.9879 72 -42.9923
E-fermi : -5.2260 XC(G=0): -1.0261 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0567 2.00000
2 -24.9514 2.00000
3 -24.5115 2.00000
4 -24.3918 2.00000
5 -24.3398 2.00000
6 -23.9972 2.00000
7 -23.7685 2.00000
8 -23.4694 2.00000
9 -20.5695 2.00000
10 -20.5400 2.00000
11 -20.4129 2.00000
12 -20.2592 2.00000
13 -19.5556 2.00000
14 -19.4356 2.00000
15 -17.3319 2.00000
16 -17.1802 2.00000
17 -16.8842 2.00000
18 -16.6439 2.00000
19 -16.4024 2.00000
20 -16.2178 2.00000
21 -13.7409 2.00000
22 -13.5385 2.00000
23 -13.4202 2.00000
24 -13.1802 2.00000
25 -12.8122 2.00000
26 -12.7825 2.00000
27 -12.5687 2.00000
28 -12.4460 2.00000
29 -12.3806 2.00000
30 -12.0797 2.00000
31 -11.8495 2.00000
32 -11.5891 2.00000
33 -11.4918 2.00000
34 -11.3720 2.00000
35 -11.2731 2.00000
36 -11.2156 2.00000
37 -10.5488 2.00000
38 -10.3672 2.00000
39 -10.3471 2.00000
40 -10.1261 2.00000
41 -10.0926 2.00000
42 -9.8830 2.00000
43 -9.8647 2.00000
44 -9.7878 2.00000
45 -9.7374 2.00000
46 -9.6173 2.00000
47 -9.5475 2.00000
48 -9.5285 2.00000
49 -9.5050 2.00000
50 -9.3504 2.00000
51 -9.2238 2.00000
52 -9.1695 2.00000
53 -9.0621 2.00000
54 -9.0590 2.00000
55 -8.9865 2.00000
56 -8.8990 2.00000
57 -8.8175 2.00000
58 -8.6790 2.00000
59 -8.6598 2.00000
60 -8.5688 2.00000
61 -8.4867 2.00000
62 -8.3015 2.00000
63 -8.1748 2.00000
64 -8.1488 2.00000
65 -8.1024 2.00000
66 -8.0280 2.00000
67 -7.9096 2.00000
68 -7.8762 2.00000
69 -7.8055 2.00000
70 -7.7424 2.00000
71 -7.5872 2.00000
72 -7.4836 2.00000
73 -7.4560 2.00000
74 -7.3255 2.00000
75 -7.2135 2.00000
76 -7.1530 2.00000
77 -7.0933 2.00000
78 -6.9661 2.00000
79 -6.9615 2.00000
80 -6.8585 2.00000
81 -6.8022 2.00000
82 -6.6741 2.00000
83 -6.5846 2.00000
84 -6.4858 2.00000
85 -6.1173 2.00000
86 -5.9769 2.00000
87 -5.8799 2.00004
88 -5.6954 2.00446
89 -5.4694 2.07090
90 -5.4378 2.06040
91 -5.3896 1.98887
92 -5.3543 1.87533
93 -0.8412 -0.00000
94 -0.7324 -0.00000
95 -0.4415 -0.00000
96 -0.3247 -0.00000
97 -0.2437 -0.00000
98 -0.1250 -0.00000
99 -0.1096 -0.00000
100 -0.0172 -0.00000
101 0.1277 0.00000
102 0.1763 0.00000
103 0.2438 0.00000
104 0.3044 0.00000
105 0.3761 0.00000
106 0.3938 0.00000
107 0.4941 0.00000
108 0.5095 0.00000
109 0.5369 0.00000
110 0.5875 0.00000
111 0.5948 0.00000
112 0.6736 0.00000
113 0.6921 0.00000
114 0.7080 0.00000
115 0.7573 0.00000
116 0.7933 0.00000
117 0.8001 0.00000
118 0.8269 0.00000
119 0.8430 0.00000
120 0.8831 0.00000
121 0.8942 0.00000
122 0.9163 0.00000
123 0.9721 0.00000
124 1.0187 0.00000
125 1.0541 0.00000
126 1.0793 0.00000
127 1.0906 0.00000
128 1.1136 0.00000
129 1.1361 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.989 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.013 -0.003 8.430 -0.002 0.005 -18.631 0.003
0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.617
total augmentation occupancy for first ion, spin component: 1
7.295 -3.098 0.094 0.196 -0.029 0.014 0.031 -0.005
-3.098 1.343 -0.071 -0.156 0.030 -0.008 -0.017 0.003
0.094 -0.071 1.591 -0.001 -0.006 0.138 -0.003 0.006
0.196 -0.156 -0.001 1.589 0.006 -0.003 0.132 -0.001
-0.029 0.030 -0.006 0.006 1.613 0.006 -0.001 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 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 4675.21785 4500.71262 5834.03096 598.08711 -511.65957 1179.90177
Hartree 6653.01585 6624.73675 8090.27864 551.64303 -439.95632 1160.48307
E(xc) -723.42015 -723.95780 -723.89009 0.08244 -0.32439 -0.23212
Local -13310.92788-13116.69141-15899.43785 -1152.57536 931.42411 -2345.40430
n-local -65.60771 -61.58499 -61.23771 -1.96725 1.27487 -1.40813
augment 10.75937 10.30686 9.75150 -0.11512 1.36989 -0.00944
Kinetic 2742.92588 2741.61174 2723.40419 6.87797 16.74632 9.01778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2740488 -12.1034964 -14.3376165 2.0328237 -1.1250848 2.3486386
in kB -0.9388846 -2.1546608 -2.5523782 0.3618827 -0.2002873 0.4181040
external PRESSURE = -1.8819746 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.314E+02 -.106E+03 -.105E+03 0.302E+02 0.103E+03 -.105E+01 0.128E+01 0.328E+01 -.115E-04 -.284E-04 0.614E-04
0.633E+02 0.185E+03 0.267E+02 -.629E+02 -.182E+03 -.263E+02 -.351E+00 -.299E+01 -.355E+00 0.436E-04 -.523E-04 -.846E-05
0.159E+03 0.113E+03 0.260E+02 -.157E+03 -.110E+03 -.258E+02 -.178E+01 -.263E+01 -.241E+00 0.205E-04 0.276E-04 0.199E-05
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0.687E+02 -.661E+02 -.130E+03 -.660E+02 0.671E+02 0.130E+03 -.243E+01 -.123E+01 0.111E+00 0.233E-04 -.257E-04 0.438E-04
0.524E+02 -.148E+03 -.607E+02 -.503E+02 0.147E+03 0.595E+02 -.199E+01 0.174E+01 0.119E+01 -.617E-06 -.151E-03 0.830E-04
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0.659E+02 -.589E+02 0.936E+02 -.703E+02 0.626E+02 -.991E+02 0.456E+01 -.383E+01 0.564E+01 -.432E-05 -.105E-04 -.339E-04
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0.278E+02 0.607E+02 -.398E+01 -.295E+02 -.625E+02 0.302E+01 0.187E+01 0.203E+01 0.114E+01 0.788E-05 -.250E-04 -.960E-06
-.157E+02 0.425E+02 -.331E+02 0.181E+02 -.438E+02 0.342E+02 -.244E+01 0.139E+01 -.121E+01 0.103E-04 -.950E-05 -.303E-05
0.863E+02 -.206E+02 -.268E+02 -.931E+02 0.229E+02 0.256E+02 0.668E+01 -.240E+01 0.116E+01 -.801E-04 0.481E-04 0.544E-05
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-.360E+02 -.575E+02 0.874E+02 0.392E+02 0.639E+02 -.916E+02 -.317E+01 -.623E+01 0.427E+01 0.921E-05 -.693E-05 -.347E-04
0.558E+01 -.166E+02 -.855E+02 -.519E+01 0.167E+02 0.904E+02 -.283E+00 -.269E+00 -.530E+01 -.249E-05 -.305E-05 0.127E-04
0.330E+02 0.345E+02 -.891E+01 -.355E+02 -.394E+02 0.775E+01 0.151E+01 0.490E+01 0.160E+01 0.158E-04 0.679E-05 0.136E-04
0.494E+02 -.571E+02 -.470E+01 -.532E+02 0.613E+02 0.272E+01 0.331E+01 -.404E+01 0.195E+01 0.218E-05 -.147E-04 0.147E-04
0.114E+02 -.819E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.207E+00 -.487E+01 0.210E+01 -.575E-05 -.260E-04 0.123E-04
0.415E+01 -.366E+02 -.729E+02 -.393E+01 0.372E+02 0.781E+02 -.193E+00 -.619E+00 -.530E+01 -.148E-05 -.239E-04 0.634E-04
0.620E+02 -.155E+02 0.446E+00 -.666E+02 0.132E+02 -.155E+01 0.476E+01 0.224E+01 0.109E+01 -.196E-04 -.376E-04 0.105E-04
-.340E+02 -.876E+02 0.893E+02 0.359E+02 0.939E+02 -.945E+02 -.191E+01 -.622E+01 0.525E+01 0.140E-05 -.328E-04 -.381E-04
-.357E+02 -.875E+02 -.750E+02 0.359E+02 0.933E+02 0.811E+02 -.148E+00 -.569E+01 -.610E+01 -.113E-04 -.382E-04 0.217E-04
-.467E+02 0.149E+02 0.525E+02 0.473E+02 -.151E+02 -.553E+02 -.629E+00 0.148E+00 0.292E+01 0.122E-04 0.948E-05 0.747E-05
-.727E+02 0.275E+02 -.187E+02 0.751E+02 -.285E+02 0.205E+02 -.245E+01 0.846E+00 -.172E+01 -.210E-04 -.513E-05 0.408E-05
0.354E+02 0.460E+02 0.618E+00 -.379E+02 -.473E+02 0.313E+00 0.258E+01 0.133E+01 -.965E+00 -.711E-05 0.780E-05 0.128E-04
0.480E+01 0.176E+01 0.536E+02 -.534E+01 -.248E-01 -.561E+02 0.538E+00 -.177E+01 0.246E+01 0.290E-05 0.185E-04 0.943E-05
0.327E+02 -.186E+01 -.302E+02 -.349E+02 0.381E+01 0.305E+02 0.230E+01 -.200E+01 -.297E+00 0.478E-04 -.109E-04 0.174E-04
0.164E+02 0.586E+02 -.252E+02 -.175E+02 -.614E+02 0.256E+02 0.112E+01 0.284E+01 -.351E+00 0.385E-04 0.317E-04 -.620E-05
-.273E+02 -.585E+02 -.575E+02 0.286E+02 0.667E+02 0.597E+02 -.106E+01 -.737E+01 -.189E+01 -.261E-04 -.140E-03 -.467E-04
-.780E+02 0.593E+02 -.467E+02 0.846E+02 -.642E+02 0.486E+02 -.597E+01 0.447E+01 -.170E+01 -.120E-03 0.890E-04 -.592E-04
-.714E+02 0.121E+02 0.644E+02 0.763E+02 -.107E+02 -.689E+02 -.512E+01 -.149E+01 0.462E+01 0.375E-04 0.538E-04 -.329E-05
-.361E+02 0.836E+02 -.315E+02 0.379E+02 -.887E+02 0.355E+02 -.196E+01 0.531E+01 -.413E+01 0.795E-05 0.150E-04 0.543E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.500E+02 -.362E+02 0.568E-13 0.171E-12 -.426E-12 -.307E+02 0.500E+02 0.362E+02 0.888E-03 -.954E-03 0.658E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.59984 10.52285 5.00756 -0.030588 -0.008726 0.006953
8.16685 7.90990 4.29116 -0.000560 0.032523 0.011929
4.26382 9.09756 3.53363 -0.047982 -0.042531 -0.015846
19.46374 12.83920 7.18139 -0.058469 0.241217 -0.103782
16.72131 11.66524 7.62501 0.199183 -0.252572 -0.129009
17.71091 15.52931 7.17016 0.107682 -0.051244 -0.016835
8.20712 9.77722 4.38065 -0.041780 -0.036521 -0.046963
5.20344 10.69266 3.79944 -0.001437 -0.020766 0.079467
10.92410 10.75676 5.51101 -0.650593 -0.119800 -0.104707
13.41161 9.39988 5.25113 0.162469 0.920235 0.695700
11.37003 8.39938 7.39841 -0.285631 -0.451062 0.046905
18.24509 11.57541 6.58869 0.256070 -0.088541 0.463203
19.18395 14.55650 6.48771 0.221419 0.131533 0.130451
18.95574 8.45825 6.41501 0.007062 -0.251246 -0.322915
16.98231 6.44139 5.34838 -0.321588 -0.038332 -0.199811
16.83802 7.34872 8.28820 0.075108 -0.011656 -0.187392
8.59169 10.40450 2.89732 -0.041338 -0.002228 0.035217
9.36325 10.23136 5.46416 -0.062493 0.070369 0.116746
5.93649 11.22889 2.39516 -0.093158 0.104211 -0.199629
4.14039 11.90083 4.22451 -0.183254 0.040824 0.043902
17.83449 11.74133 5.01301 -0.177906 -0.064638 -0.531809
18.76060 10.03159 6.82303 0.156877 -0.036350 0.039808
19.00815 14.32427 4.83849 0.070323 -0.078474 0.052784
20.58670 15.44925 6.69989 -0.235298 -0.040037 -0.145503
11.89445 9.42911 6.09139 0.000275 0.054027 -0.294760
10.51135 9.16118 8.69466 0.107487 0.117473 -0.093727
13.61879 11.17079 4.98632 0.696881 -0.559067 1.764411
17.56441 7.42259 6.66245 0.217570 0.466965 0.650274
17.92094 7.73154 9.57088 -0.936455 -0.438057 -0.560602
18.00646 5.18029 4.76874 0.418663 -0.279971 -0.001188
6.26078 9.95054 5.88806 -0.016440 0.005068 -0.003839
6.85311 11.53553 5.37022 -0.019013 -0.017673 -0.020678
7.83931 10.84325 2.44723 0.012746 -0.018678 0.006523
8.00930 7.44603 5.27646 -0.004000 0.019376 -0.001487
9.11887 7.52937 3.88971 -0.013074 0.013291 0.001112
7.36470 7.57364 3.61699 -0.003731 -0.034560 -0.009746
3.46759 9.22246 2.78381 -0.007074 -0.014306 -0.008067
3.79557 8.74896 4.46846 0.004009 0.009861 -0.011985
4.93017 8.29453 3.18379 0.001926 0.014551 -0.005510
5.37360 11.67614 1.73839 0.099242 -0.076257 0.115799
3.28847 11.64089 4.61070 0.076624 0.026108 -0.035897
11.40101 11.15130 4.16428 -0.333042 -0.009586 -0.051967
10.95181 11.93178 6.44805 0.066958 -0.117280 -0.048607
14.35211 8.66463 6.17528 0.064153 0.170436 -0.183884
13.56817 8.78065 3.90908 -0.237745 -0.085039 -0.134739
10.41811 7.37729 6.82909 0.151050 0.134707 0.189724
12.58095 7.73313 7.98384 -0.103407 0.122058 -0.110695
9.57151 9.51146 8.52283 -0.065829 -0.047769 -0.052348
10.98745 9.78925 9.34131 0.071127 -0.081599 -0.041837
14.62861 11.27769 4.77134 -0.380962 0.758362 0.159752
13.34483 11.68843 5.90763 1.130217 -0.881400 -1.831455
19.19706 12.85001 8.25249 0.435446 0.129566 0.108035
20.52716 12.56583 7.04285 -0.210892 0.091497 0.080004
18.22476 12.49028 4.52394 0.002331 0.123166 0.102648
16.79532 11.71801 8.72669 0.105066 -0.146585 -0.363138
16.40168 10.66600 7.28917 -0.965666 0.039901 0.443118
16.07270 12.45010 7.24761 -0.506145 0.119671 -0.030557
17.68265 16.54197 6.72765 0.062060 -0.120306 0.014195
17.76607 15.65271 8.26484 0.025459 -0.030735 -0.041824
16.74022 15.05784 6.94346 0.126098 -0.059197 -0.009711
19.23165 15.06034 4.25011 0.009320 0.090522 -0.032649
20.57573 16.10233 7.41394 0.034297 0.109489 0.047046
19.26942 8.35592 4.94396 0.009055 -0.022970 0.181284
20.12437 8.03517 7.23148 0.028215 -0.160013 0.000093
15.72400 5.79467 5.84400 0.101625 0.070618 -0.033400
16.73271 7.30216 4.15334 -0.001231 -0.037092 0.038789
15.72520 8.34061 8.42520 0.073983 -0.049771 -0.064241
16.31110 5.95829 8.44942 0.063091 0.057568 0.011308
18.06954 8.68809 9.80804 0.201840 0.815364 0.270935
18.70716 7.15565 9.78339 0.701952 -0.419551 0.201496
18.75775 5.40244 4.11067 -0.181093 -0.011256 0.115299
18.30202 4.41292 5.38072 -0.137081 0.212886 -0.142171
-----------------------------------------------------------------------------------
total drift: -0.008673 -0.015978 -0.004271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.4048608441 eV
energy without entropy= -382.4582983856 energy(sigma->0) = -382.42267336
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.193
4 0.672 1.496 0.013 2.181
5 0.672 1.520 0.017 2.209
6 0.670 1.494 0.017 2.181
7 0.668 0.963 0.335 1.967
8 0.673 0.964 0.322 1.959
9 0.681 0.967 0.272 1.920
10 0.684 0.967 0.219 1.871
11 0.677 0.974 0.234 1.885
12 0.670 0.985 0.357 2.012
13 0.671 0.946 0.309 1.925
14 0.672 0.959 0.274 1.904
15 0.679 0.983 0.241 1.903
16 0.678 0.971 0.229 1.878
17 1.244 2.948 0.010 4.203
18 1.237 2.973 0.005 4.216
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.241 2.962 0.010 4.214
22 1.234 2.984 0.004 4.222
23 1.242 2.953 0.010 4.205
24 1.246 2.940 0.011 4.197
25 0.973 2.207 0.006 3.186
26 0.965 2.228 0.014 3.207
27 0.986 2.137 0.014 3.137
28 0.975 2.185 0.006 3.166
29 0.960 2.264 0.015 3.239
30 0.966 2.225 0.014 3.204
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.150 0.001 0.000 0.150
45 0.151 0.001 0.000 0.152
46 0.150 0.001 0.000 0.151
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.156 0.004 0.000 0.160
51 0.145 0.003 0.000 0.148
52 0.159 0.002 0.000 0.162
53 0.157 0.002 0.000 0.159
54 0.149 0.006 0.000 0.155
55 0.160 0.002 0.000 0.162
56 0.161 0.002 0.000 0.163
57 0.165 0.002 0.000 0.167
58 0.160 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.166 0.004 0.000 0.171
70 0.166 0.004 0.000 0.171
71 0.159 0.004 0.000 0.164
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.11 55.71 3.03 91.85
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 681.217
User time (sec): 615.061
System time (sec): 66.156
Elapsed time (sec): 683.811
Maximum memory used (kb): 1305076.
Average memory used (kb): N/A
Minor page faults: 361792
Major page faults: 0
Voluntary context switches: 11956