iterations/neb0_image04_iter34_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:15:14
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.555 0.581 0.498- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.475 0.352- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.575 0.447- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.523 0.178- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.265- 41 0.97 8 1.67
21 0.607 0.583 0.338- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.563- 49 1.02 48 1.02 11 1.73
27 0.465 0.556 0.356- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 15 1.76 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.291- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.424 0.406- 10 1.50
45 0.447 0.457 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.490 0.569 0.313- 27 1.02
51 0.470 0.578 0.416- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.620 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.571- 5 1.10
56 0.534 0.542 0.466- 5 1.10
57 0.539 0.630 0.486- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.695 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.567 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.296 0.579- 16 1.49
69 0.612 0.434 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.02
72 0.620 0.220 0.376- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210470720 0.527769530 0.318321010
0.262361140 0.397434080 0.269802220
0.132197240 0.456521830 0.219791820
0.650309880 0.638409530 0.494142000
0.554527760 0.580727590 0.498255040
0.599830980 0.775296670 0.493912190
0.264296440 0.490594720 0.276564220
0.163793240 0.536190750 0.237433590
0.355715390 0.540132630 0.352833180
0.444296460 0.475098410 0.351984540
0.370120710 0.422740780 0.477341900
0.610953060 0.574594330 0.447182320
0.647515160 0.724926030 0.449140110
0.640691720 0.421634460 0.442912910
0.575699200 0.320335390 0.372220260
0.570569340 0.366066150 0.567329780
0.276759600 0.523085940 0.178313770
0.304231030 0.511207090 0.347429980
0.188188590 0.562147590 0.143117820
0.128429680 0.597106090 0.264867550
0.607288010 0.582834390 0.337523890
0.630490970 0.499637910 0.470726480
0.643488630 0.713845130 0.338688830
0.694981390 0.766482390 0.464837850
0.390299410 0.476975880 0.394381080
0.340945960 0.460528270 0.562686800
0.464844910 0.555723640 0.356017590
0.595245690 0.369619890 0.460897590
0.605820060 0.384903140 0.654314230
0.610637490 0.257589900 0.334788800
0.198835980 0.499172910 0.376787700
0.218384990 0.578603760 0.342403310
0.251416950 0.543943540 0.147875300
0.257157380 0.374323570 0.335524960
0.294061160 0.378344340 0.243057060
0.235588410 0.380497660 0.225009780
0.105696270 0.462846110 0.169722070
0.116611790 0.438893800 0.282014820
0.154524770 0.416601740 0.196197590
0.169645240 0.585258790 0.100047340
0.100021910 0.584674180 0.290686590
0.372190720 0.560041100 0.263107110
0.354665430 0.598857110 0.413955660
0.468988820 0.423660070 0.405505300
0.446785490 0.456923490 0.255738370
0.338713490 0.373592830 0.436845490
0.409705400 0.388543760 0.516259540
0.309341510 0.477041880 0.551511310
0.356902520 0.491094160 0.606527230
0.489538290 0.569281090 0.312917210
0.470105710 0.577701820 0.416291890
0.645835910 0.639664710 0.567124190
0.684391300 0.619874570 0.481742680
0.620109620 0.624657110 0.314889330
0.554271800 0.571394070 0.570506020
0.533767880 0.542257480 0.466448890
0.539329900 0.629886790 0.485575300
0.599070440 0.825753080 0.464529130
0.601901410 0.780842050 0.566877860
0.567708790 0.751231570 0.478871150
0.651189200 0.751381830 0.300687440
0.695377980 0.801336040 0.509711670
0.652153760 0.416695430 0.346107950
0.679891790 0.401270270 0.497735430
0.533944880 0.288387100 0.405019040
0.567497200 0.363157260 0.292613180
0.533293480 0.415303710 0.573892900
0.553514600 0.296499440 0.578954650
0.612349030 0.433514470 0.669025760
0.632860410 0.355897200 0.667498490
0.635242000 0.268598100 0.290425710
0.620094350 0.219642760 0.375826430
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)
0.21047072 0.52776953 0.31832101
0.26236114 0.39743408 0.26980222
0.13219724 0.45652183 0.21979182
0.65030988 0.63840953 0.49414200
0.55452776 0.58072759 0.49825504
0.59983098 0.77529667 0.49391219
0.26429644 0.49059472 0.27656422
0.16379324 0.53619075 0.23743359
0.35571539 0.54013263 0.35283318
0.44429646 0.47509841 0.35198454
0.37012071 0.42274078 0.47734190
0.61095306 0.57459433 0.44718232
0.64751516 0.72492603 0.44914011
0.64069172 0.42163446 0.44291291
0.57569920 0.32033539 0.37222026
0.57056934 0.36606615 0.56732978
0.27675960 0.52308594 0.17831377
0.30423103 0.51120709 0.34742998
0.18818859 0.56214759 0.14311782
0.12842968 0.59710609 0.26486755
0.60728801 0.58283439 0.33752389
0.63049097 0.49963791 0.47072648
0.64348863 0.71384513 0.33868883
0.69498139 0.76648239 0.46483785
0.39029941 0.47697588 0.39438108
0.34094596 0.46052827 0.56268680
0.46484491 0.55572364 0.35601759
0.59524569 0.36961989 0.46089759
0.60582006 0.38490314 0.65431423
0.61063749 0.25758990 0.33478880
0.19883598 0.49917291 0.37678770
0.21838499 0.57860376 0.34240331
0.25141695 0.54394354 0.14787530
0.25715738 0.37432357 0.33552496
0.29406116 0.37834434 0.24305706
0.23558841 0.38049766 0.22500978
0.10569627 0.46284611 0.16972207
0.11661179 0.43889380 0.28201482
0.15452477 0.41660174 0.19619759
0.16964524 0.58525879 0.10004734
0.10002191 0.58467418 0.29068659
0.37219072 0.56004110 0.26310711
0.35466543 0.59885711 0.41395566
0.46898882 0.42366007 0.40550530
0.44678549 0.45692349 0.25573837
0.33871349 0.37359283 0.43684549
0.40970540 0.38854376 0.51625954
0.30934151 0.47704188 0.55151131
0.35690252 0.49109416 0.60652723
0.48953829 0.56928109 0.31291721
0.47010571 0.57770182 0.41629189
0.64583591 0.63966471 0.56712419
0.68439130 0.61987457 0.48174268
0.62010962 0.62465711 0.31488933
0.55427180 0.57139407 0.57050602
0.53376788 0.54225748 0.46644889
0.53932990 0.62988679 0.48557530
0.59907044 0.82575308 0.46452913
0.60190141 0.78084205 0.56687786
0.56770879 0.75123157 0.47887115
0.65118920 0.75138183 0.30068744
0.69537798 0.80133604 0.50971167
0.65215376 0.41669543 0.34610795
0.67989179 0.40127027 0.49773543
0.53394488 0.28838710 0.40501904
0.56749720 0.36315726 0.29261318
0.53329348 0.41530371 0.57389290
0.55351460 0.29649944 0.57895465
0.61234903 0.43351447 0.66902576
0.63286041 0.35589720 0.66749849
0.63524200 0.26859810 0.29042571
0.62009435 0.21964276 0.37582643
position of ions in cartesian coordinates (Angst):
6.31412160 10.55539060 4.77481515
7.87083420 7.94868160 4.04703330
3.96591720 9.13043660 3.29687730
19.50929640 12.76819060 7.41213000
16.63583280 11.61455180 7.47382560
17.99492940 15.50593340 7.40868285
7.92889320 9.81189440 4.14846330
4.91379720 10.72381500 3.56150385
10.67146170 10.80265260 5.29249770
13.32889380 9.50196820 5.27976810
11.10362130 8.45481560 7.16012850
18.32859180 11.49188660 6.70773480
19.42545480 14.49852060 6.73710165
19.22075160 8.43268920 6.64369365
17.27097600 6.40670780 5.58330390
17.11708020 7.32132300 8.50994670
8.30278800 10.46171880 2.67470655
9.12693090 10.22414180 5.21144970
5.64565770 11.24295180 2.14676730
3.85289040 11.94212180 3.97301325
18.21864030 11.65668780 5.06285835
18.91472910 9.99275820 7.06089720
19.30465890 14.27690260 5.08033245
20.84944170 15.32964780 6.97256775
11.70898230 9.53951760 5.91571620
10.22837880 9.21056540 8.44030200
13.94534730 11.11447280 5.34026385
17.85737070 7.39239780 6.91346385
18.17460180 7.69806280 9.81471345
18.31912470 5.15179800 5.02183200
5.96507940 9.98345820 5.65181550
6.55154970 11.57207520 5.13604965
7.54250850 10.87887080 2.21812950
7.71472140 7.48647140 5.03287440
8.82183480 7.56688680 3.64585590
7.06765230 7.60995320 3.37514670
3.17088810 9.25692220 2.54583105
3.49835370 8.77787600 4.23022230
4.63574310 8.33203480 2.94296385
5.08935720 11.70517580 1.50071010
3.00065730 11.69348360 4.36029885
11.16572160 11.20082200 3.94660665
10.63996290 11.97714220 6.20933490
14.06966460 8.47320140 6.08257950
13.40356470 9.13846980 3.83607555
10.16140470 7.47185660 6.55268235
12.29116200 7.77087520 7.74389310
9.28024530 9.54083760 8.27266965
10.70707560 9.82188320 9.09790845
14.68614870 11.38562180 4.69375815
14.10317130 11.55403640 6.24437835
19.37507730 12.79329420 8.50686285
20.53173900 12.39749140 7.22614020
18.60328860 12.49314220 4.72333995
16.62815400 11.42788140 8.55759030
16.01303640 10.84514960 6.99673335
16.17989700 12.59773580 7.28362950
17.97211320 16.51506160 6.96793695
18.05704230 15.61684100 8.50316790
17.03126370 15.02463140 7.18306725
19.53567600 15.02763660 4.51031160
20.86133940 16.02672080 7.64567505
19.56461280 8.33390860 5.19161925
20.39675370 8.02540540 7.46603145
16.01834640 5.76774200 6.07528560
17.02491600 7.26314520 4.38919770
15.99880440 8.30607420 8.60839350
16.60543800 5.92998880 8.68431975
18.37047090 8.67028940 10.03538640
18.98581230 7.11794400 10.01247735
19.05726000 5.37196200 4.35638565
18.60283050 4.39285520 5.63739645
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2394
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) : 0.1449393E+04 (-0.4420403E+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 = 14400.31890148
-Hartree energ DENC = -19917.86323356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94300275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01034126
eigenvalues EBANDS = -1102.86625470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.39270942 eV
energy without entropy = 1449.38236815 energy(sigma->0) = 1449.38926233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224542E+04 (-0.1149278E+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 = 14400.31890148
-Hartree energ DENC = -19917.86323356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94300275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05577701
eigenvalues EBANDS = -2327.45326622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.85113364 eV
energy without entropy = 224.79535663 energy(sigma->0) = 224.83254131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5874799E+03 (-0.5842569E+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 = 14400.31890148
-Hartree energ DENC = -19917.86323356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94300275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02313234
eigenvalues EBANDS = -2914.90055495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.62879976 eV
energy without entropy = -362.65193210 energy(sigma->0) = -362.63651054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7072146E+02 (-0.7047286E+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 = 14400.31890148
-Hartree energ DENC = -19917.86323356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94300275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03919489
eigenvalues EBANDS = -2985.63808092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35026317 eV
energy without entropy = -433.38945807 energy(sigma->0) = -433.36332814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1593971E+01 (-0.1591401E+01)
number of electron 184.0000078 magnetization
augmentation part 8.2835754 magnetization
Broyden mixing:
rms(total) = 0.42617E+01 rms(broyden)= 0.42593E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -19917.86323356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94300275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946961
eigenvalues EBANDS = -2987.23232669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94423423 eV
energy without entropy = -434.98370384 energy(sigma->0) = -434.95739077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4590264E+02 (-0.1477869E+02)
number of electron 184.0000067 magnetization
augmentation part 6.3895705 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20346.40122677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23088039
PAW double counting = 10127.08106743 -9981.59054755
entropy T*S EENTRO = 0.04829993
eigenvalues EBANDS = -2532.97067396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04159345 eV
energy without entropy = -389.08989338 energy(sigma->0) = -389.05769342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3459926E+01 (-0.1340173E+01)
number of electron 184.0000066 magnetization
augmentation part 6.0992835 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20489.32982883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42804816
PAW double counting = 15025.23712715 -14880.46948735
entropy T*S EENTRO = 0.03026851
eigenvalues EBANDS = -2394.03840211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58166741 eV
energy without entropy = -385.61193591 energy(sigma->0) = -385.59175691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463322E+01 (-0.2274123E+00)
number of electron 184.0000067 magnetization
augmentation part 6.1948161 magnetization
Broyden mixing:
rms(total) = 0.43467E+00 rms(broyden)= 0.43459E+00
rms(prec ) = 0.45393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2649 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20562.98792366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41623524
PAW double counting = 17249.27892960 -17104.72294616
entropy T*S EENTRO = 0.03754328
eigenvalues EBANDS = -2322.70079112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11834573 eV
energy without entropy = -384.15588901 energy(sigma->0) = -384.13086016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5407271E+00 (-0.1547128E+00)
number of electron 184.0000065 magnetization
augmentation part 6.1684953 magnetization
Broyden mixing:
rms(total) = 0.12913E+00 rms(broyden)= 0.12900E+00
rms(prec ) = 0.14775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
2.2912 1.1067 0.9404 0.9404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20645.01973750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55730437
PAW double counting = 18930.19231907 -18785.94012392
entropy T*S EENTRO = 0.02107179
eigenvalues EBANDS = -2243.94905949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57761860 eV
energy without entropy = -383.59869040 energy(sigma->0) = -383.58464253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7729847E-01 (-0.2020972E-01)
number of electron 184.0000066 magnetization
augmentation part 6.1588387 magnetization
Broyden mixing:
rms(total) = 0.94179E-01 rms(broyden)= 0.94065E-01
rms(prec ) = 0.11072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.3059 1.1369 0.9978 0.8596 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20662.99723415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03576320
PAW double counting = 19005.18106214 -18860.90167861
entropy T*S EENTRO = 0.03878434
eigenvalues EBANDS = -2226.41762413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50032013 eV
energy without entropy = -383.53910447 energy(sigma->0) = -383.51324824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2185911E-01 (-0.1863699E-01)
number of electron 184.0000065 magnetization
augmentation part 6.1540950 magnetization
Broyden mixing:
rms(total) = 0.96815E-01 rms(broyden)= 0.96654E-01
rms(prec ) = 0.11434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
2.2468 1.3104 1.0920 1.0920 0.9075 0.3939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20673.73262171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26161034
PAW double counting = 19026.67869248 -18882.36808181
entropy T*S EENTRO = 0.04743069
eigenvalues EBANDS = -2215.92609808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47846102 eV
energy without entropy = -383.52589171 energy(sigma->0) = -383.49427125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.9846401E-02 (-0.3561407E-01)
number of electron 184.0000066 magnetization
augmentation part 6.1585501 magnetization
Broyden mixing:
rms(total) = 0.10287E+00 rms(broyden)= 0.10259E+00
rms(prec ) = 0.11627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.0895 1.8203 1.0633 1.0633 0.7245 0.7245 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20685.71004898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43231572
PAW double counting = 19007.50300742 -18863.14600254
entropy T*S EENTRO = 0.04725989
eigenvalues EBANDS = -2204.15575321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46861462 eV
energy without entropy = -383.51587451 energy(sigma->0) = -383.48436792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2101700E-01 (-0.1841984E-01)
number of electron 184.0000066 magnetization
augmentation part 6.1533054 magnetization
Broyden mixing:
rms(total) = 0.77640E-01 rms(broyden)= 0.77339E-01
rms(prec ) = 0.90775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.1149 2.1149 1.0869 1.0869 0.8368 0.8368 0.3759 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20695.11592690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60460060
PAW double counting = 18998.89474250 -18854.51597899
entropy T*S EENTRO = 0.05107860
eigenvalues EBANDS = -2194.92672050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44759762 eV
energy without entropy = -383.49867621 energy(sigma->0) = -383.46462382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1338080E-01 (-0.8234318E-02)
number of electron 184.0000066 magnetization
augmentation part 6.1530254 magnetization
Broyden mixing:
rms(total) = 0.59920E-01 rms(broyden)= 0.59759E-01
rms(prec ) = 0.70424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.5289 2.5289 1.0720 1.0720 0.9476 0.9476 0.7605 0.3656 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20707.17530035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80367390
PAW double counting = 18994.25190092 -18849.84617868
entropy T*S EENTRO = 0.05198693
eigenvalues EBANDS = -2183.08090661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43421682 eV
energy without entropy = -383.48620375 energy(sigma->0) = -383.45154580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6717824E-02 (-0.2879622E-02)
number of electron 184.0000065 magnetization
augmentation part 6.1493288 magnetization
Broyden mixing:
rms(total) = 0.40801E-01 rms(broyden)= 0.40546E-01
rms(prec ) = 0.48309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1610
2.6800 2.6800 1.1203 1.1203 0.8969 0.8969 0.9991 0.3979 0.3979 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20723.48438507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04446551
PAW double counting = 18973.06580856 -18828.62789782
entropy T*S EENTRO = 0.05057760
eigenvalues EBANDS = -2167.03667485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42749900 eV
energy without entropy = -383.47807660 energy(sigma->0) = -383.44435820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2018223E-02 (-0.1865847E-02)
number of electron 184.0000066 magnetization
augmentation part 6.1487769 magnetization
Broyden mixing:
rms(total) = 0.16927E-01 rms(broyden)= 0.16879E-01
rms(prec ) = 0.23410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
3.1324 2.5551 0.9457 0.9457 1.1001 1.1001 0.9289 0.9289 0.4652 0.4040
0.4040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20730.71235149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13538999
PAW double counting = 18965.42545529 -18820.97871106
entropy T*S EENTRO = 0.05014410
eigenvalues EBANDS = -2159.91005113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42951722 eV
energy without entropy = -383.47966132 energy(sigma->0) = -383.44623192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6032978E-02 (-0.2682317E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1481546 magnetization
Broyden mixing:
rms(total) = 0.14722E-01 rms(broyden)= 0.14717E-01
rms(prec ) = 0.19711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
3.6915 2.4970 1.3369 1.3369 1.0210 0.9804 0.9804 0.9044 0.9044 0.4431
0.4013 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20737.28629090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19193123
PAW double counting = 18953.17427262 -18808.71954745
entropy T*S EENTRO = 0.05023076
eigenvalues EBANDS = -2153.40675353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43555020 eV
energy without entropy = -383.48578096 energy(sigma->0) = -383.45229379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1093394E-01 (-0.2470669E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1475811 magnetization
Broyden mixing:
rms(total) = 0.74919E-02 rms(broyden)= 0.74656E-02
rms(prec ) = 0.10954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
4.1625 2.4856 1.9967 1.1129 1.1129 1.0254 1.0254 0.8680 0.8680 0.9238
0.4440 0.4017 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20745.82172910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25434069
PAW double counting = 18940.87936451 -18796.42077396
entropy T*S EENTRO = 0.05015303
eigenvalues EBANDS = -2144.94844637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44648414 eV
energy without entropy = -383.49663716 energy(sigma->0) = -383.46320181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9581968E-02 (-0.1835736E-03)
number of electron 184.0000066 magnetization
augmentation part 6.1471892 magnetization
Broyden mixing:
rms(total) = 0.56912E-02 rms(broyden)= 0.56833E-02
rms(prec ) = 0.76696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
4.5674 2.4993 2.3080 1.2808 1.1714 1.1714 0.8876 0.8876 0.9321 0.9321
0.7613 0.4015 0.4015 0.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20751.18031516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28256235
PAW double counting = 18936.43914567 -18791.98062924
entropy T*S EENTRO = 0.04995276
eigenvalues EBANDS = -2139.62738956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45606610 eV
energy without entropy = -383.50601886 energy(sigma->0) = -383.47271702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8502885E-02 (-0.9073988E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1473377 magnetization
Broyden mixing:
rms(total) = 0.44254E-02 rms(broyden)= 0.44198E-02
rms(prec ) = 0.55337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
5.4608 2.5533 2.5533 1.2657 1.2657 1.1108 0.8899 0.8899 0.8477 0.8477
0.8528 0.8528 0.4014 0.4014 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20754.07241734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28481165
PAW double counting = 18937.68774974 -18793.22889339
entropy T*S EENTRO = 0.05021239
eigenvalues EBANDS = -2136.74663911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46456899 eV
energy without entropy = -383.51478138 energy(sigma->0) = -383.48130645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3590718E-02 (-0.2069127E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1470993 magnetization
Broyden mixing:
rms(total) = 0.40628E-02 rms(broyden)= 0.40573E-02
rms(prec ) = 0.48478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
6.2512 2.8638 2.4331 1.4436 1.4436 1.2276 1.0488 1.0488 0.8885 0.8885
0.8811 0.8811 0.4015 0.4015 0.4425 0.6861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20755.77432106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29085162
PAW double counting = 18938.68692897 -18794.22729121
entropy T*S EENTRO = 0.05019252
eigenvalues EBANDS = -2135.05512760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46815971 eV
energy without entropy = -383.51835223 energy(sigma->0) = -383.48489055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4968281E-02 (-0.2958790E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1472999 magnetization
Broyden mixing:
rms(total) = 0.23506E-02 rms(broyden)= 0.23443E-02
rms(prec ) = 0.28975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
6.7332 3.0239 2.4183 1.3990 1.3990 1.2616 1.1773 1.1773 0.8984 0.8984
0.8587 0.8587 0.7025 0.7025 0.4015 0.4015 0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20756.84912896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28556456
PAW double counting = 18941.80724026 -18797.34634472
entropy T*S EENTRO = 0.05023568
eigenvalues EBANDS = -2133.98130188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47312799 eV
energy without entropy = -383.52336367 energy(sigma->0) = -383.48987321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1950753E-02 (-0.5844365E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1471759 magnetization
Broyden mixing:
rms(total) = 0.20568E-02 rms(broyden)= 0.20565E-02
rms(prec ) = 0.24970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
7.0838 3.1973 2.1477 2.1477 1.4619 1.4619 1.0610 1.0610 1.0921 1.0921
0.8906 0.8906 0.4015 0.4015 0.4424 0.8306 0.7379 0.7379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.16458687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28372595
PAW double counting = 18943.21350068 -18798.75276172
entropy T*S EENTRO = 0.05025284
eigenvalues EBANDS = -2133.66581669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47507874 eV
energy without entropy = -383.52533158 energy(sigma->0) = -383.49182969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2680322E-02 (-0.1708375E-04)
number of electron 184.0000066 magnetization
augmentation part 6.1469940 magnetization
Broyden mixing:
rms(total) = 0.15187E-02 rms(broyden)= 0.15106E-02
rms(prec ) = 0.17855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5541
7.5021 3.9308 2.4258 2.4258 1.3271 1.3271 1.1364 1.0190 1.0190 0.9215
0.9215 0.9868 0.9868 0.9405 0.4015 0.4015 0.4424 0.7063 0.7063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.37336357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27799949
PAW double counting = 18944.60701609 -18800.14611596
entropy T*S EENTRO = 0.05012799
eigenvalues EBANDS = -2133.45403018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47775906 eV
energy without entropy = -383.52788706 energy(sigma->0) = -383.49446839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1190563E-02 (-0.5489122E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1469229 magnetization
Broyden mixing:
rms(total) = 0.15885E-02 rms(broyden)= 0.15868E-02
rms(prec ) = 0.17684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
7.7657 4.0667 2.4702 2.4702 1.4329 1.4329 0.9645 0.9645 1.1044 1.1044
0.8735 0.8735 0.9701 0.9524 0.9524 0.4015 0.4015 0.4424 0.6792 0.6792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.50493303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27602600
PAW double counting = 18945.73738916 -18801.27662155
entropy T*S EENTRO = 0.05019920
eigenvalues EBANDS = -2133.32161648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47894963 eV
energy without entropy = -383.52914882 energy(sigma->0) = -383.49568269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3501918E-03 (-0.1120386E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1469837 magnetization
Broyden mixing:
rms(total) = 0.62963E-03 rms(broyden)= 0.62756E-03
rms(prec ) = 0.74726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
8.0401 4.5024 2.5295 2.5295 1.6249 1.6249 1.0724 1.0724 1.1806 1.0873
1.0873 0.8878 0.8878 0.9530 0.9530 0.4015 0.4015 0.8372 0.4424 0.6913
0.6913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.53839316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27519689
PAW double counting = 18945.21890793 -18800.75803115
entropy T*S EENTRO = 0.05020308
eigenvalues EBANDS = -2133.28779048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47929982 eV
energy without entropy = -383.52950290 energy(sigma->0) = -383.49603418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4404751E-03 (-0.2206300E-05)
number of electron 184.0000066 magnetization
augmentation part 6.1470186 magnetization
Broyden mixing:
rms(total) = 0.53476E-03 rms(broyden)= 0.53251E-03
rms(prec ) = 0.60968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6108
8.2149 4.8903 2.6313 2.6313 1.6943 1.4792 1.0326 1.0326 1.2631 1.2631
0.8970 0.8970 0.9423 0.9423 1.0408 1.0408 0.9158 0.4015 0.4015 0.4424
0.6916 0.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.58559585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27486967
PAW double counting = 18944.77486145 -18800.31401634
entropy T*S EENTRO = 0.05020367
eigenvalues EBANDS = -2133.24066997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47974029 eV
energy without entropy = -383.52994396 energy(sigma->0) = -383.49647485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2050288E-03 (-0.4592040E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1470015 magnetization
Broyden mixing:
rms(total) = 0.29943E-03 rms(broyden)= 0.29892E-03
rms(prec ) = 0.34475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6459
8.4960 5.3016 2.9328 2.4922 1.9914 1.4229 1.4229 1.1207 1.1207 1.3426
1.0438 1.0438 0.8900 0.8900 1.0170 0.9477 0.9477 0.4015 0.4015 0.4424
0.8081 0.6894 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.60637956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27482883
PAW double counting = 18944.41290646 -18799.95209322
entropy T*S EENTRO = 0.05020742
eigenvalues EBANDS = -2133.22002231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47994532 eV
energy without entropy = -383.53015274 energy(sigma->0) = -383.49668113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1059263E-03 (-0.4891341E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1470158 magnetization
Broyden mixing:
rms(total) = 0.26474E-03 rms(broyden)= 0.26423E-03
rms(prec ) = 0.30476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
8.4709 5.4729 2.9422 2.4643 2.1462 1.5239 1.5239 1.1181 1.1181 1.0691
1.0691 0.9112 0.9112 0.8708 0.8708 0.9998 0.9998 0.9530 0.9530 0.4015
0.4015 0.4424 0.6950 0.6950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.62165913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27475508
PAW double counting = 18944.39067838 -18799.92987654
entropy T*S EENTRO = 0.05020882
eigenvalues EBANDS = -2133.20476494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48005125 eV
energy without entropy = -383.53026007 energy(sigma->0) = -383.49678752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3963502E-04 (-0.1524254E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1469982 magnetization
Broyden mixing:
rms(total) = 0.16081E-03 rms(broyden)= 0.16057E-03
rms(prec ) = 0.18836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
8.6311 5.8232 3.2649 2.5243 2.2064 1.6128 1.6128 1.1612 1.1612 1.2701
1.1510 1.1510 1.0060 1.0060 0.8815 0.8815 0.9534 0.9534 0.4015 0.4015
0.4424 0.8488 0.8488 0.6937 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.62942481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27491034
PAW double counting = 18944.42067764 -18799.95995494
entropy T*S EENTRO = 0.05019879
eigenvalues EBANDS = -2133.19710497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48009088 eV
energy without entropy = -383.53028967 energy(sigma->0) = -383.49682381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4182144E-04 (-0.1533709E-06)
number of electron 184.0000066 magnetization
augmentation part 6.1469862 magnetization
Broyden mixing:
rms(total) = 0.15989E-03 rms(broyden)= 0.15942E-03
rms(prec ) = 0.18240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
8.6577 6.1434 3.4604 2.4419 2.4419 1.7416 1.7416 1.1522 1.1522 1.2155
1.2155 1.0009 1.0009 1.0194 1.0194 0.8857 0.8857 0.9805 0.9805 0.4015
0.4015 0.4424 0.9344 0.8345 0.6924 0.6924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.63559430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27484125
PAW double counting = 18944.34441025 -18799.88370386
entropy T*S EENTRO = 0.05019357
eigenvalues EBANDS = -2133.19088669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48013270 eV
energy without entropy = -383.53032627 energy(sigma->0) = -383.49686389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2099918E-04 (-0.7565541E-07)
number of electron 184.0000066 magnetization
augmentation part 6.1469894 magnetization
Broyden mixing:
rms(total) = 0.71529E-04 rms(broyden)= 0.71247E-04
rms(prec ) = 0.82650E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7076
8.7052 6.5436 4.0424 2.6111 2.6111 1.8660 1.1877 1.1877 1.3506 1.3506
1.3790 1.1094 1.1094 1.0335 1.0335 0.8855 0.8855 0.4015 0.4015 0.9643
0.9643 0.4424 0.9771 0.8379 0.8379 0.6926 0.6926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.64104669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27482098
PAW double counting = 18944.42113703 -18799.96041585
entropy T*S EENTRO = 0.05020163
eigenvalues EBANDS = -2133.18545787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48015370 eV
energy without entropy = -383.53035533 energy(sigma->0) = -383.49688758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1345464E-04 (-0.5654407E-07)
number of electron 184.0000066 magnetization
augmentation part 6.1469909 magnetization
Broyden mixing:
rms(total) = 0.60930E-04 rms(broyden)= 0.60826E-04
rms(prec ) = 0.68972E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7242
8.7696 6.8129 4.3097 2.7669 2.4232 2.1124 1.6510 1.6510 1.1940 1.1940
1.0817 1.0817 1.1274 1.1274 1.0206 1.0206 0.8852 0.8852 0.4015 0.4015
0.4424 0.9181 0.9181 0.9256 0.9256 0.8453 0.6920 0.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.64482522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27483200
PAW double counting = 18944.41861778 -18799.95788473
entropy T*S EENTRO = 0.05019922
eigenvalues EBANDS = -2133.18171328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48016716 eV
energy without entropy = -383.53036637 energy(sigma->0) = -383.49690023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6801380E-05 (-0.2808248E-07)
number of electron 184.0000066 magnetization
augmentation part 6.1469909 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.31890148
-Hartree energ DENC = -20757.64477543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27472697
PAW double counting = 18944.39955258 -18799.93879661
entropy T*S EENTRO = 0.05020122
eigenvalues EBANDS = -2133.18168976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48017396 eV
energy without entropy = -383.53037518 energy(sigma->0) = -383.49690770
--------------------------------------------------------------------------------------------------------
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 -57.5746 2 -57.4128 3 -57.9603 4 -57.6505 5 -57.5572
6 -58.0361 7 -93.0546 8 -93.5105 9 -93.0367 10 -92.7657
11 -92.7713 12 -93.1728 13 -93.5862 14 -93.1380 15 -92.8290
16 -92.7953 17 -79.3578 18 -79.6965 19 -80.4274 20 -80.2369
21 -79.5384 22 -79.8178 23 -80.5101 24 -80.3013 25 -71.9691
26 -72.2275 27 -72.2184 28 -71.9444 29 -72.1579 30 -72.3348
31 -41.6964 32 -41.6010 33 -43.4065 34 -41.2121 35 -41.1688
36 -41.2718 37 -41.7573 38 -41.7919 39 -41.7248 40 -44.7561
41 -44.6894 42 -39.7371 43 -39.7405 44 -39.6802 45 -39.7660
46 -39.7128 47 -39.8045 48 -42.9177 49 -42.9398 50 -42.8570
51 -42.9333 52 -41.7887 53 -41.7000 54 -43.5624 55 -41.3985
56 -41.3513 57 -41.4922 58 -41.8236 59 -41.8536 60 -41.8005
61 -44.8278 62 -44.7441 63 -39.9156 64 -39.8415 65 -39.8507
66 -39.8323 67 -39.7378 68 -39.7961 69 -42.9219 70 -42.9225
71 -43.0335 72 -43.0578
E-fermi : -5.1891 XC(G=0): -1.0313 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0725 2.00000
2 -25.0040 2.00000
3 -24.5225 2.00000
4 -24.4481 2.00000
5 -24.1711 2.00000
6 -24.0471 2.00000
7 -23.6629 2.00000
8 -23.5182 2.00000
9 -20.5195 2.00000
10 -20.5177 2.00000
11 -20.3361 2.00000
12 -20.3233 2.00000
13 -19.5506 2.00000
14 -19.5288 2.00000
15 -17.3127 2.00000
16 -17.2221 2.00000
17 -16.8315 2.00000
18 -16.6938 2.00000
19 -16.4221 2.00000
20 -16.2704 2.00000
21 -13.7241 2.00000
22 -13.5898 2.00000
23 -13.3809 2.00000
24 -13.2204 2.00000
25 -12.8040 2.00000
26 -12.7631 2.00000
27 -12.5708 2.00000
28 -12.5100 2.00000
29 -12.2738 2.00000
30 -12.1216 2.00000
31 -11.7167 2.00000
32 -11.6078 2.00000
33 -11.4481 2.00000
34 -11.3368 2.00000
35 -11.3179 2.00000
36 -11.2591 2.00000
37 -10.5643 2.00000
38 -10.5180 2.00000
39 -10.2620 2.00000
40 -10.1712 2.00000
41 -10.0233 2.00000
42 -9.9194 2.00000
43 -9.8624 2.00000
44 -9.7777 2.00000
45 -9.6610 2.00000
46 -9.6451 2.00000
47 -9.5475 2.00000
48 -9.5034 2.00000
49 -9.4386 2.00000
50 -9.3803 2.00000
51 -9.3061 2.00000
52 -9.2098 2.00000
53 -9.1470 2.00000
54 -9.0911 2.00000
55 -9.0746 2.00000
56 -8.9318 2.00000
57 -8.8191 2.00000
58 -8.7059 2.00000
59 -8.6381 2.00000
60 -8.6326 2.00000
61 -8.4863 2.00000
62 -8.4434 2.00000
63 -8.2206 2.00000
64 -8.1812 2.00000
65 -8.1139 2.00000
66 -8.0646 2.00000
67 -7.9186 2.00000
68 -7.9149 2.00000
69 -7.8626 2.00000
70 -7.7840 2.00000
71 -7.5365 2.00000
72 -7.4650 2.00000
73 -7.4461 2.00000
74 -7.3461 2.00000
75 -7.2037 2.00000
76 -7.1154 2.00000
77 -7.0713 2.00000
78 -7.0225 2.00000
79 -6.8851 2.00000
80 -6.8402 2.00000
81 -6.7864 2.00000
82 -6.7205 2.00000
83 -6.7060 2.00000
84 -6.5528 2.00000
85 -6.1058 2.00000
86 -6.0529 2.00000
87 -5.9366 2.00000
88 -5.8835 2.00001
89 -5.4009 2.06047
90 -5.3950 2.05582
91 -5.3497 1.98165
92 -5.3242 1.90206
93 -0.8354 -0.00000
94 -0.7586 -0.00000
95 -0.3766 -0.00000
96 -0.3150 -0.00000
97 -0.1989 -0.00000
98 -0.1099 -0.00000
99 -0.0421 -0.00000
100 -0.0166 -0.00000
101 0.1519 0.00000
102 0.2503 0.00000
103 0.2833 0.00000
104 0.3404 0.00000
105 0.3870 0.00000
106 0.4053 0.00000
107 0.5219 0.00000
108 0.5333 0.00000
109 0.5570 0.00000
110 0.6156 0.00000
111 0.6442 0.00000
112 0.6705 0.00000
113 0.6809 0.00000
114 0.7052 0.00000
115 0.7555 0.00000
116 0.7835 0.00000
117 0.8058 0.00000
118 0.8217 0.00000
119 0.8406 0.00000
120 0.8582 0.00000
121 0.9104 0.00000
122 0.9227 0.00000
123 0.9383 0.00000
124 1.0517 0.00000
125 1.0692 0.00000
126 1.0845 0.00000
127 1.0942 0.00000
128 1.1180 0.00000
129 1.1603 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.445 -0.003 0.005 -18.661 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.003 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.258 -3.076 0.101 0.201 -0.037 0.015 0.031 -0.006
-3.076 1.331 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.002 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4979.13761 3989.93887 5431.22960 641.59789 -455.99374 1336.86268
Hartree 6958.91955 6120.98580 7677.74415 545.25809 -385.66511 1292.20494
E(xc) -723.88464 -724.17224 -723.98378 0.25758 -0.30191 -0.08441
Local -13928.95700-12099.96685-15077.12784 -1179.76431 820.38528 -2631.62667
n-local -65.32942 -62.77746 -64.44932 -0.12092 -0.06311 -1.51199
augment 10.93204 10.19257 10.06311 -0.34255 1.44368 -0.03519
Kinetic 2746.41164 2742.21953 2722.49849 -6.39749 20.28275 4.59394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0074688 -10.8170254 -11.2628539 0.4883064 0.0878421 0.4033033
in kB -1.7815266 -1.9256437 -2.0050099 0.0869282 0.0156376 0.0717959
external PRESSURE = -1.9040601 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
-----------------------------------------------------------------------------------------------
0.977E+02 -.313E+02 -.107E+03 -.966E+02 0.300E+02 0.103E+03 -.115E+01 0.135E+01 0.328E+01 -.118E-04 -.190E-04 0.294E-04
0.567E+02 0.183E+03 0.271E+02 -.564E+02 -.180E+03 -.269E+02 -.327E+00 -.304E+01 -.288E+00 0.141E-04 -.237E-04 0.173E-05
0.154E+03 0.112E+03 0.249E+02 -.152E+03 -.109E+03 -.246E+02 -.167E+01 -.258E+01 -.250E+00 0.101E-05 0.192E-04 0.865E-05
-.131E+03 -.303E+02 -.104E+03 0.129E+03 0.306E+02 0.102E+03 0.261E+01 -.227E+00 0.258E+01 -.210E-04 -.256E-05 -.295E-04
0.732E+02 -.608E+02 -.976E+02 -.702E+02 0.604E+02 0.965E+02 -.293E+01 0.390E+00 0.103E+01 -.661E-06 0.344E-04 0.700E-05
0.532E+02 -.150E+03 -.627E+02 -.510E+02 0.148E+03 0.614E+02 -.220E+01 0.167E+01 0.125E+01 -.458E-05 -.789E-04 0.515E-04
0.830E+02 0.547E+02 -.146E+01 -.852E+02 -.565E+02 -.904E-01 0.224E+01 0.183E+01 0.155E+01 -.218E-04 -.446E-04 0.693E-05
0.116E+03 0.230E+02 -.210E+02 -.116E+03 -.258E+02 0.228E+02 0.153E+00 0.285E+01 -.171E+01 -.277E-04 0.209E-04 0.304E-04
-.227E+02 -.160E+03 0.255E+02 0.243E+02 0.162E+03 -.268E+02 -.165E+01 -.245E+01 0.128E+01 0.854E-04 0.324E-04 0.189E-04
-.493E+02 0.980E+02 0.767E+02 0.509E+02 -.986E+02 -.775E+02 -.153E+01 0.604E+00 0.844E+00 0.400E-05 -.260E-04 0.565E-05
0.163E+02 0.163E+03 -.768E+02 -.165E+02 -.165E+03 0.781E+02 0.209E+00 0.218E+01 -.132E+01 -.623E-05 0.811E-05 0.212E-04
-.379E+02 -.500E+02 -.463E+02 0.361E+02 0.529E+02 0.471E+02 0.183E+01 -.295E+01 -.818E+00 0.123E-04 0.528E-04 0.881E-04
-.404E+02 -.894E+02 -.556E+02 0.385E+02 0.890E+02 0.583E+02 0.190E+01 0.413E+00 -.263E+01 0.555E-04 -.363E-04 -.116E-04
-.208E+03 0.103E+03 0.503E+02 0.210E+03 -.105E+03 -.518E+02 -.198E+01 0.219E+01 0.150E+01 0.123E-03 -.210E-04 -.369E-04
0.527E+02 0.101E+03 0.881E+02 -.546E+02 -.101E+03 -.898E+02 0.191E+01 0.452E+00 0.166E+01 -.783E-04 0.429E-04 0.489E-05
0.747E+02 0.111E+03 -.101E+03 -.761E+02 -.112E+03 0.103E+03 0.141E+01 0.183E+00 -.190E+01 -.202E-04 -.352E-05 0.290E-04
-.861E+02 -.620E+02 0.262E+03 0.122E+03 0.584E+02 -.273E+03 -.357E+02 0.352E+01 0.107E+02 0.513E-05 -.425E-04 0.600E-06
0.752E+02 -.568E+02 -.103E+03 -.822E+02 0.541E+02 0.121E+03 0.690E+01 0.279E+01 -.175E+02 0.783E-04 -.854E-05 -.233E-04
0.642E+02 -.112E+03 0.243E+03 -.304E+02 0.103E+03 -.241E+03 -.338E+02 0.873E+01 -.160E+01 0.327E-04 -.788E-04 -.860E-05
0.233E+03 -.228E+03 -.528E+02 -.217E+03 0.261E+03 0.445E+02 -.159E+02 -.332E+02 0.827E+01 0.414E-04 0.405E-05 0.809E-04
-.284E+02 0.203E+02 0.291E+03 0.120E+02 -.487E+02 -.310E+03 0.164E+02 0.284E+02 0.181E+02 0.790E-04 0.104E-03 0.493E-05
-.208E+03 0.464E+02 -.823E+02 0.214E+03 -.447E+02 0.968E+02 -.546E+01 -.169E+01 -.146E+02 0.944E-05 -.146E-04 -.107E-03
-.869E+02 -.118E+03 0.251E+03 0.768E+02 0.847E+02 -.257E+03 0.101E+02 0.330E+02 0.559E+01 0.118E-04 -.162E-03 -.719E-04
-.308E+03 -.173E+03 -.276E+02 0.335E+03 0.159E+03 0.414E+01 -.263E+02 0.137E+02 0.235E+02 0.233E-04 -.186E-03 -.754E-04
-.539E+01 0.507E+02 -.828E+01 0.517E+01 -.522E+02 0.892E+01 0.178E+00 0.150E+01 -.638E+00 0.454E-04 0.116E-04 0.155E-04
0.969E+02 0.415E+02 -.203E+03 -.958E+02 -.568E+02 0.206E+03 -.111E+01 0.153E+02 -.324E+01 0.977E-05 0.391E-04 0.229E-04
0.109E+02 -.124E+03 0.733E+02 -.257E+02 0.126E+03 -.794E+02 0.149E+02 -.118E+01 0.604E+01 -.935E-04 0.541E-04 -.233E-04
-.392E+02 0.129E+03 0.384E+00 0.381E+02 -.129E+03 -.177E-01 0.113E+01 0.616E+00 -.407E+00 0.323E-04 0.321E-04 0.182E-04
-.675E+02 0.792E+02 -.211E+03 0.542E+02 -.846E+02 0.217E+03 0.133E+02 0.533E+01 -.606E+01 0.693E-04 0.118E-04 -.780E-04
-.728E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.138E+02 0.110E+01 0.588E+01 0.874E-04 0.678E-04 0.833E-04
0.439E+02 0.277E+02 -.719E+02 -.455E+02 -.304E+02 0.761E+02 0.163E+01 0.270E+01 -.421E+01 -.847E-05 -.112E-05 0.190E-04
0.890E+01 -.738E+02 -.426E+02 -.776E+01 0.787E+02 0.444E+02 -.114E+01 -.485E+01 -.177E+01 -.494E-05 -.786E-07 0.148E-04
0.449E+02 -.476E+02 0.771E+02 -.510E+02 0.510E+02 -.810E+02 0.611E+01 -.347E+01 0.391E+01 -.186E-04 0.367E-05 -.157E-04
0.265E+02 0.633E+02 -.495E+02 -.272E+02 -.656E+02 0.543E+02 0.724E+00 0.231E+01 -.482E+01 0.646E-05 -.983E-05 0.300E-05
-.363E+02 0.600E+02 0.337E+02 0.410E+02 -.619E+02 -.357E+02 -.466E+01 0.190E+01 0.197E+01 0.937E-05 -.151E-04 0.478E-06
0.493E+02 0.582E+02 0.412E+02 -.532E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.328E+01 0.665E-05 -.890E-05 -.248E-05
0.717E+02 0.142E+02 0.469E+02 -.756E+02 -.137E+02 -.506E+02 0.388E+01 -.563E+00 0.367E+01 0.113E-05 0.260E-05 -.171E-05
0.565E+02 0.405E+02 -.475E+02 -.588E+02 -.422E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.933E-06 0.674E-05 0.124E-04
0.296E+01 0.678E+02 0.277E+02 0.275E+00 -.717E+02 -.294E+02 -.324E+01 0.394E+01 0.175E+01 0.293E-05 0.468E-05 -.714E-06
0.644E+02 -.603E+02 0.931E+02 -.690E+02 0.643E+02 -.988E+02 0.460E+01 -.402E+01 0.565E+01 0.743E-05 -.145E-04 -.121E-05
0.113E+03 0.471E+00 -.448E+02 -.120E+03 -.237E+01 0.481E+02 0.738E+01 0.188E+01 -.334E+01 0.366E-04 0.673E-05 0.350E-05
-.118E+02 -.345E+02 0.488E+02 0.129E+02 0.354E+02 -.517E+02 -.104E+01 -.868E+00 0.287E+01 0.168E-04 0.257E-05 0.103E-04
0.836E+01 -.627E+02 -.273E+02 -.842E+01 0.652E+02 0.292E+02 0.544E-01 -.245E+01 -.190E+01 0.148E-04 -.122E-05 0.691E-05
-.127E+02 0.406E+02 -.876E+01 0.142E+02 -.426E+02 0.103E+02 -.150E+01 0.207E+01 -.161E+01 -.139E-04 0.756E-06 -.736E-05
-.654E+01 0.235E+02 0.566E+02 0.666E+01 -.243E+02 -.597E+02 -.153E+00 0.758E+00 0.300E+01 0.433E-06 0.997E-06 0.864E-05
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.388E+00 0.194E+01 0.205E+01 0.126E+01 0.837E-05 -.692E-05 -.319E-05
-.165E+02 0.439E+02 -.317E+02 0.190E+02 -.454E+02 0.330E+02 -.248E+01 0.146E+01 -.123E+01 -.194E-05 0.413E-05 -.138E-04
0.861E+02 -.192E+02 -.261E+02 -.928E+02 0.214E+02 0.249E+02 0.673E+01 -.224E+01 0.114E+01 0.203E-04 -.962E-06 0.124E-04
-.184E+02 -.434E+02 -.786E+02 0.218E+02 0.477E+02 0.833E+02 -.337E+01 -.423E+01 -.472E+01 -.989E-05 -.342E-05 -.134E-04
-.434E+02 -.366E+02 0.671E+02 0.485E+02 0.385E+02 -.717E+02 -.513E+01 -.196E+01 0.459E+01 0.146E-04 0.137E-04 -.272E-04
0.119E+01 -.547E+02 -.597E+02 -.187E+00 0.579E+02 0.661E+02 -.104E+01 -.318E+01 -.637E+01 -.651E-05 0.158E-04 0.289E-04
-.206E+02 -.105E+02 -.859E+02 0.201E+02 0.106E+02 0.911E+02 0.605E+00 -.763E-01 -.523E+01 -.654E-05 0.493E-05 0.400E-05
-.942E+02 0.159E+02 -.766E+01 0.992E+02 -.177E+02 0.682E+01 -.492E+01 0.181E+01 0.848E+00 -.847E-05 0.835E-06 -.848E-05
-.375E+02 -.620E+02 0.756E+02 0.405E+02 0.688E+02 -.785E+02 -.308E+01 -.677E+01 0.297E+01 0.525E-04 0.103E-03 -.447E-04
0.138E+02 -.509E+01 -.822E+02 -.139E+02 0.417E+01 0.875E+02 0.943E-01 0.942E+00 -.530E+01 -.753E-05 0.870E-05 0.199E-04
0.393E+02 0.260E+02 0.407E+01 -.425E+02 -.298E+02 -.639E+01 0.307E+01 0.383E+01 0.235E+01 -.167E-04 -.189E-05 -.498E-05
0.405E+02 -.656E+02 -.991E+01 -.427E+02 0.704E+02 0.901E+01 0.224E+01 -.476E+01 0.908E+00 -.934E-05 0.755E-05 0.484E-05
0.109E+02 -.820E+02 0.140E+02 -.111E+02 0.869E+02 -.161E+02 0.170E+00 -.492E+01 0.213E+01 -.244E-05 -.292E-04 0.134E-04
0.403E+01 -.356E+02 -.735E+02 -.379E+01 0.362E+02 0.788E+02 -.229E+00 -.559E+00 -.532E+01 -.366E-05 -.155E-04 0.237E-04
0.619E+02 -.152E+02 -.391E+00 -.666E+02 0.128E+02 -.706E+00 0.475E+01 0.231E+01 0.109E+01 0.304E-05 -.149E-04 0.113E-04
-.349E+02 -.891E+02 0.869E+02 0.369E+02 0.954E+02 -.919E+02 -.197E+01 -.629E+01 0.504E+01 -.111E-05 -.346E-04 -.111E-04
-.375E+02 -.901E+02 -.714E+02 0.378E+02 0.961E+02 0.771E+02 -.350E+00 -.602E+01 -.571E+01 -.369E-05 -.700E-04 -.343E-04
-.468E+02 0.151E+02 0.514E+02 0.476E+02 -.152E+02 -.544E+02 -.719E+00 0.151E+00 0.298E+01 0.208E-04 0.298E-05 -.414E-05
-.716E+02 0.258E+02 -.192E+02 0.740E+02 -.266E+02 0.209E+02 -.243E+01 0.836E+00 -.171E+01 0.166E-04 -.972E-05 -.786E-05
0.369E+02 0.443E+02 0.156E-01 -.396E+02 -.457E+02 0.978E+00 0.263E+01 0.134E+01 -.983E+00 -.280E-04 0.758E-06 0.774E-05
0.648E+01 0.166E+01 0.526E+02 -.702E+01 0.131E+00 -.551E+02 0.542E+00 -.178E+01 0.249E+01 -.897E-05 0.173E-04 -.531E-05
0.364E+02 -.228E+01 -.283E+02 -.387E+02 0.428E+01 0.285E+02 0.232E+01 -.200E+01 -.206E+00 -.785E-05 0.408E-05 -.630E-05
0.180E+02 0.575E+02 -.251E+02 -.190E+02 -.603E+02 0.255E+02 0.109E+01 0.286E+01 -.388E+00 -.138E-06 -.870E-06 -.163E-04
-.286E+02 -.579E+02 -.551E+02 0.300E+02 0.648E+02 0.568E+02 -.132E+01 -.689E+01 -.165E+01 0.146E-05 -.307E-05 -.106E-04
-.761E+02 0.573E+02 -.450E+02 0.818E+02 -.614E+02 0.465E+02 -.568E+01 0.414E+01 -.149E+01 0.156E-06 0.855E-05 -.228E-04
-.704E+02 0.118E+02 0.649E+02 0.755E+02 -.103E+02 -.697E+02 -.513E+01 -.152E+01 0.478E+01 0.479E-04 0.283E-04 -.168E-04
-.350E+02 0.835E+02 -.328E+02 0.370E+02 -.889E+02 0.371E+02 -.193E+01 0.541E+01 -.429E+01 0.195E-04 -.154E-04 0.401E-04
-----------------------------------------------------------------------------------------------
0.375E+02 -.576E+02 -.320E+02 -.142E-12 0.426E-13 0.327E-12 -.375E+02 0.575E+02 0.320E+02 0.674E-03 -.220E-03 0.288E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31412 10.55539 4.77482 0.003739 -0.005077 0.000402
7.87083 7.94868 4.04703 -0.005635 -0.007680 0.001966
3.96592 9.13044 3.29688 0.001385 -0.005129 0.000772
19.50930 12.76819 7.41213 0.035392 0.015111 -0.001367
16.63583 11.61455 7.47383 -0.024280 -0.055569 -0.007162
17.99493 15.50593 7.40868 0.001677 0.001060 -0.010680
7.92889 9.81189 4.14846 0.022206 0.002237 0.000846
4.91380 10.72382 3.56150 -0.006593 -0.014471 0.003645
10.67146 10.80265 5.29250 -0.013486 -0.034305 -0.018603
13.32889 9.50197 5.27977 0.049854 -0.023628 0.048137
11.10362 8.45482 7.16013 -0.002776 0.007408 -0.037141
18.32859 11.49189 6.70773 0.011081 -0.024426 -0.001331
19.42545 14.49852 6.73710 -0.012814 -0.003176 0.003673
19.22075 8.43269 6.64369 0.024544 0.003940 0.000956
17.27098 6.40671 5.58330 0.014077 0.035939 0.008639
17.11708 7.32132 8.50995 0.021460 -0.009672 0.046436
8.30279 10.46172 2.67471 0.012078 -0.005896 0.002427
9.12693 10.22414 5.21145 -0.008070 0.012533 0.000092
5.64566 11.24295 2.14677 0.005089 -0.004789 0.012725
3.85289 11.94212 3.97301 0.006412 0.026476 -0.006935
18.21864 11.65669 5.06286 0.007503 0.022533 0.033375
18.91473 9.99276 7.06090 0.013407 0.019989 0.000517
19.30466 14.27690 5.08033 0.001487 0.012597 -0.002267
20.84944 15.32965 6.97257 0.034832 0.042383 0.005902
11.70898 9.53952 5.91572 -0.044257 -0.019123 0.001913
10.22838 9.21057 8.44030 -0.015320 0.001587 -0.007286
13.94535 11.11447 5.34026 0.088598 0.044748 -0.026725
17.85737 7.39240 6.91346 -0.002539 -0.012435 -0.040847
18.17460 7.69806 9.81471 -0.041767 -0.026576 -0.034350
18.31912 5.15180 5.02183 0.020643 0.010169 -0.015610
5.96508 9.98346 5.65182 0.000127 0.006799 0.003889
6.55155 11.57208 5.13605 -0.002012 -0.003794 -0.001986
7.54251 10.87887 2.21813 -0.009112 -0.008027 0.000216
7.71472 7.48647 5.03287 -0.006670 -0.001428 0.012449
8.82183 7.56689 3.64586 0.002733 -0.001116 -0.004453
7.06765 7.60995 3.37515 -0.003729 -0.007579 -0.003859
3.17089 9.25692 2.54583 0.000062 -0.003055 0.001208
3.49835 8.77788 4.23022 0.003912 0.005846 -0.009900
4.63574 8.33203 2.94296 -0.007185 -0.000205 0.001066
5.08936 11.70518 1.50071 -0.015336 0.013005 -0.015671
3.00066 11.69348 4.36030 -0.018122 -0.013857 0.008832
11.16572 11.20082 3.94661 -0.007052 0.008971 -0.018717
10.63996 11.97714 6.20933 -0.006700 0.015147 0.018726
14.06966 8.47320 6.08258 -0.012316 0.031734 -0.036030
13.40356 9.13847 3.83608 -0.039310 -0.053198 -0.051133
10.16140 7.47186 6.55268 -0.005164 -0.008339 0.011662
12.29116 7.77088 7.74389 -0.005222 0.003449 0.006385
9.28025 9.54084 8.27267 0.009157 -0.010206 -0.000297
10.70708 9.82188 9.09791 0.003106 0.005065 0.007862
14.68615 11.38562 4.69376 -0.042101 -0.018442 -0.015478
14.10317 11.55404 6.24438 -0.040497 0.030920 0.014951
19.37508 12.79329 8.50686 0.034745 0.017030 0.012496
20.53174 12.39749 7.22614 0.049062 0.018495 0.010643
18.60329 12.49314 4.72334 -0.025810 -0.025680 0.020946
16.62815 11.42788 8.55759 0.059058 0.020838 -0.001636
16.01304 10.84515 6.99673 -0.104294 -0.012631 0.036691
16.17990 12.59774 7.28363 -0.021584 0.005888 0.009543
17.97211 16.51506 6.96794 0.003273 -0.011258 0.003923
18.05704 15.61684 8.50317 0.008549 -0.000354 -0.013242
17.03126 15.02463 7.18307 0.005640 -0.001958 -0.004591
19.53568 15.02764 4.51031 -0.000672 -0.008451 0.002247
20.86134 16.02672 7.64568 -0.000514 0.003203 -0.000723
19.56461 8.33391 5.19162 0.003243 -0.007977 0.003454
20.39675 8.02541 7.46603 -0.006612 -0.014067 -0.005461
16.01835 5.76774 6.07529 -0.013594 -0.004206 0.010273
17.02492 7.26315 4.38920 0.003957 0.005718 0.004771
15.99880 8.30607 8.60839 0.001719 -0.008407 -0.002308
16.60544 5.92999 8.68432 0.007544 0.010508 -0.001631
18.37047 8.67029 10.03539 0.007634 0.032621 0.010710
18.98581 7.11794 10.01248 0.013717 -0.007922 0.001618
19.05726 5.37196 4.35639 -0.019318 -0.006225 0.014202
18.60283 4.39286 5.63740 -0.002241 -0.003613 -0.003763
-----------------------------------------------------------------------------------
total drift: 0.011901 -0.021937 0.000955
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4801739590 eV
energy without entropy= -383.5303751821 energy(sigma->0) = -383.49690770
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.496 0.013 2.182
5 0.673 1.509 0.017 2.199
6 0.671 1.503 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.949
9 0.678 0.961 0.266 1.905
10 0.679 0.986 0.239 1.904
11 0.679 0.981 0.235 1.895
12 0.666 0.964 0.337 1.967
13 0.672 0.960 0.318 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.235 1.895
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.211
27 0.967 2.231 0.014 3.212
28 0.975 2.194 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 730.050
User time (sec): 657.305
System time (sec): 72.745
Elapsed time (sec): 732.273
Maximum memory used (kb): 1303388.
Average memory used (kb): N/A
Minor page faults: 376756
Major page faults: 0
Voluntary context switches: 12758