iterations/neb0_image05_iter64_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 11:24:39
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 0.214 0.527 0.324- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.396 0.277- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.136 0.456 0.226- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.87
5 0.558 0.581 0.509- 57 1.09 55 1.10 56 1.10 12 1.85
6 0.597 0.776 0.487- 59 1.10 60 1.10 58 1.10 13 1.88
7 0.268 0.489 0.282- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.168 0.535 0.243- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.358 0.539 0.358- 42 1.48 43 1.50 18 1.64 25 1.75
10 0.444 0.473 0.347- 44 1.50 45 1.50 27 1.72 25 1.73
11 0.373 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.612 0.577 0.448- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.645 0.727 0.442- 24 1.67 23 1.68 4 1.87 6 1.88
14 0.638 0.422 0.437- 63 1.49 64 1.49 22 1.64 28 1.74
15 0.572 0.321 0.366- 65 1.49 66 1.49 30 1.73 28 1.78
16 0.567 0.367 0.560- 67 1.49 68 1.49 29 1.72 28 1.75
17 0.281 0.520 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.355- 9 1.64 7 1.66
19 0.192 0.562 0.149- 40 0.97 8 1.67
20 0.132 0.596 0.273- 41 0.97 8 1.67
21 0.600 0.586 0.340- 54 0.98 12 1.66
22 0.631 0.501 0.465- 12 1.64 14 1.64
23 0.640 0.715 0.332- 61 0.97 13 1.68
24 0.692 0.771 0.456- 62 0.96 13 1.67
25 0.392 0.474 0.397- 10 1.73 9 1.75 11 1.76
26 0.345 0.460 0.569- 48 1.01 49 1.02 11 1.73
27 0.457 0.556 0.338- 51 1.01 50 1.01 10 1.72
28 0.592 0.371 0.455- 14 1.74 16 1.75 15 1.78
29 0.602 0.385 0.647- 70 1.03 69 1.03 16 1.72
30 0.606 0.258 0.327- 71 1.01 72 1.02 15 1.73
31 0.203 0.499 0.383- 1 1.10
32 0.223 0.578 0.347- 1 1.10
33 0.256 0.543 0.154- 17 0.98
34 0.261 0.373 0.342- 2 1.10
35 0.298 0.377 0.250- 2 1.10
36 0.239 0.380 0.232- 2 1.10
37 0.110 0.462 0.176- 3 1.10
38 0.121 0.438 0.288- 3 1.10
39 0.158 0.415 0.202- 3 1.10
40 0.173 0.585 0.106- 19 0.97
41 0.104 0.582 0.298- 20 0.97
42 0.374 0.559 0.269- 9 1.48
43 0.359 0.598 0.421- 9 1.50
44 0.473 0.430 0.405- 10 1.50
45 0.446 0.444 0.255- 10 1.50
46 0.342 0.371 0.445- 11 1.49
47 0.413 0.388 0.522- 11 1.49
48 0.313 0.476 0.558- 26 1.01
49 0.360 0.491 0.613- 26 1.02
50 0.488 0.566 0.312- 27 1.01
51 0.453 0.583 0.395- 27 1.01
52 0.646 0.642 0.561- 4 1.10
53 0.687 0.626 0.478- 4 1.11
54 0.614 0.624 0.311- 21 0.98
55 0.561 0.581 0.582- 5 1.10
56 0.541 0.536 0.487- 5 1.10
57 0.538 0.625 0.489- 5 1.09
58 0.595 0.826 0.458- 6 1.10
59 0.598 0.782 0.560- 6 1.10
60 0.564 0.752 0.472- 6 1.10
61 0.647 0.752 0.293- 23 0.97
62 0.692 0.804 0.503- 24 0.96
63 0.648 0.417 0.340- 14 1.49
64 0.677 0.401 0.492- 14 1.49
65 0.530 0.289 0.400- 15 1.49
66 0.564 0.365 0.286- 15 1.49
67 0.529 0.415 0.569- 16 1.49
68 0.550 0.297 0.572- 16 1.49
69 0.608 0.435 0.664- 29 1.03
70 0.629 0.356 0.662- 29 1.03
71 0.630 0.269 0.283- 30 1.01
72 0.615 0.219 0.367- 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)
0.214378810 0.527011510 0.323695480
0.266184270 0.396211660 0.276714080
0.136197720 0.455513930 0.225718020
0.652074200 0.640902410 0.488120600
0.558134450 0.581432390 0.509464650
0.596575570 0.775900920 0.487365620
0.267881830 0.489342430 0.282450690
0.167637160 0.535312210 0.243436740
0.358251650 0.539257020 0.358373430
0.443956430 0.472642220 0.347442950
0.373324560 0.421250450 0.483056400
0.611510580 0.576644490 0.447576970
0.645265350 0.727096120 0.442298120
0.637681000 0.422230650 0.436896670
0.571593610 0.321198020 0.365877880
0.566808310 0.366541400 0.560451540
0.280616700 0.520124190 0.183364110
0.306758120 0.511988680 0.354771350
0.191692820 0.562141980 0.149407890
0.132108780 0.595524460 0.272699180
0.599837640 0.585584370 0.339806200
0.630500420 0.500844100 0.465298590
0.639878160 0.715248100 0.332126780
0.691893740 0.771153310 0.456143360
0.391983710 0.474280320 0.397277350
0.344660860 0.459651010 0.568646130
0.457349600 0.556210730 0.338351690
0.591589800 0.371291200 0.455022290
0.602061540 0.385415830 0.647380860
0.606142220 0.258129260 0.327272830
0.202919210 0.498865530 0.382632740
0.222606020 0.577796840 0.347379870
0.255847620 0.542674750 0.153555850
0.260696140 0.372843390 0.342198160
0.297774680 0.376861410 0.249758800
0.239396770 0.379710840 0.231539530
0.109679190 0.462123750 0.175783920
0.120528280 0.438410550 0.288100010
0.158117570 0.415041800 0.202373260
0.172753570 0.585052040 0.106451370
0.103778360 0.581993460 0.298307830
0.374358810 0.559348760 0.268706480
0.358716490 0.597554510 0.421061690
0.473436120 0.430488130 0.404906010
0.446432300 0.443843200 0.255191530
0.341884860 0.371034160 0.445331630
0.413326270 0.387991400 0.522209620
0.313144460 0.476080670 0.557875730
0.360379090 0.490585880 0.612531860
0.487936910 0.565833640 0.312473400
0.452975390 0.583255280 0.394906270
0.646410120 0.642355420 0.560791500
0.687209710 0.626275980 0.477644100
0.613864680 0.624298500 0.311173100
0.561142670 0.580679430 0.582278140
0.540769340 0.535678760 0.487383610
0.538337850 0.624836980 0.489471080
0.595446710 0.826394040 0.458037970
0.598427440 0.781981520 0.560216540
0.564369910 0.751943220 0.472421820
0.647320600 0.752044330 0.292714660
0.692196440 0.803865630 0.503216750
0.648374760 0.417215650 0.340099970
0.676728020 0.400885640 0.491684080
0.529989900 0.289460790 0.399613830
0.563566930 0.364502060 0.286261570
0.529323420 0.414953840 0.568993300
0.549906650 0.296826030 0.572335310
0.608069840 0.434819360 0.663581130
0.629388590 0.356483030 0.661549650
0.630475680 0.268951280 0.283426260
0.615140830 0.219386040 0.367129760
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)
0.21437881 0.52701151 0.32369548
0.26618427 0.39621166 0.27671408
0.13619772 0.45551393 0.22571802
0.65207420 0.64090241 0.48812060
0.55813445 0.58143239 0.50946465
0.59657557 0.77590092 0.48736562
0.26788183 0.48934243 0.28245069
0.16763716 0.53531221 0.24343674
0.35825165 0.53925702 0.35837343
0.44395643 0.47264222 0.34744295
0.37332456 0.42125045 0.48305640
0.61151058 0.57664449 0.44757697
0.64526535 0.72709612 0.44229812
0.63768100 0.42223065 0.43689667
0.57159361 0.32119802 0.36587788
0.56680831 0.36654140 0.56045154
0.28061670 0.52012419 0.18336411
0.30675812 0.51198868 0.35477135
0.19169282 0.56214198 0.14940789
0.13210878 0.59552446 0.27269918
0.59983764 0.58558437 0.33980620
0.63050042 0.50084410 0.46529859
0.63987816 0.71524810 0.33212678
0.69189374 0.77115331 0.45614336
0.39198371 0.47428032 0.39727735
0.34466086 0.45965101 0.56864613
0.45734960 0.55621073 0.33835169
0.59158980 0.37129120 0.45502229
0.60206154 0.38541583 0.64738086
0.60614222 0.25812926 0.32727283
0.20291921 0.49886553 0.38263274
0.22260602 0.57779684 0.34737987
0.25584762 0.54267475 0.15355585
0.26069614 0.37284339 0.34219816
0.29777468 0.37686141 0.24975880
0.23939677 0.37971084 0.23153953
0.10967919 0.46212375 0.17578392
0.12052828 0.43841055 0.28810001
0.15811757 0.41504180 0.20237326
0.17275357 0.58505204 0.10645137
0.10377836 0.58199346 0.29830783
0.37435881 0.55934876 0.26870648
0.35871649 0.59755451 0.42106169
0.47343612 0.43048813 0.40490601
0.44643230 0.44384320 0.25519153
0.34188486 0.37103416 0.44533163
0.41332627 0.38799140 0.52220962
0.31314446 0.47608067 0.55787573
0.36037909 0.49058588 0.61253186
0.48793691 0.56583364 0.31247340
0.45297539 0.58325528 0.39490627
0.64641012 0.64235542 0.56079150
0.68720971 0.62627598 0.47764410
0.61386468 0.62429850 0.31117310
0.56114267 0.58067943 0.58227814
0.54076934 0.53567876 0.48738361
0.53833785 0.62483698 0.48947108
0.59544671 0.82639404 0.45803797
0.59842744 0.78198152 0.56021654
0.56436991 0.75194322 0.47242182
0.64732060 0.75204433 0.29271466
0.69219644 0.80386563 0.50321675
0.64837476 0.41721565 0.34009997
0.67672802 0.40088564 0.49168408
0.52998990 0.28946079 0.39961383
0.56356693 0.36450206 0.28626157
0.52932342 0.41495384 0.56899330
0.54990665 0.29682603 0.57233531
0.60806984 0.43481936 0.66358113
0.62938859 0.35648303 0.66154965
0.63047568 0.26895128 0.28342626
0.61514083 0.21938604 0.36712976
position of ions in cartesian coordinates (Angst):
6.43136430 10.54023020 4.85543220
7.98552810 7.92423320 4.15071120
4.08593160 9.11027860 3.38577030
19.56222600 12.81804820 7.32180900
16.74403350 11.62864780 7.64196975
17.89726710 15.51801840 7.31048430
8.03645490 9.78684860 4.23676035
5.02911480 10.70624420 3.65155110
10.74754950 10.78514040 5.37560145
13.31869290 9.45284440 5.21164425
11.19973680 8.42500900 7.24584600
18.34531740 11.53288980 6.71365455
19.35796050 14.54192240 6.63447180
19.13043000 8.44461300 6.55345005
17.14780830 6.42396040 5.48816820
17.00424930 7.33082800 8.40677310
8.41850100 10.40248380 2.75046165
9.20274360 10.23977360 5.32157025
5.75078460 11.24283960 2.24111835
3.96326340 11.91048920 4.09048770
17.99512920 11.71168740 5.09709300
18.91501260 10.01688200 6.97947885
19.19634480 14.30496200 4.98190170
20.75681220 15.42306620 6.84215040
11.75951130 9.48560640 5.95916025
10.33982580 9.19302020 8.52969195
13.72048800 11.12421460 5.07527535
17.74769400 7.42582400 6.82533435
18.06184620 7.70831660 9.71071290
18.18426660 5.16258520 4.90909245
6.08757630 9.97731060 5.73949110
6.67818060 11.55593680 5.21069805
7.67542860 10.85349500 2.30333775
7.82088420 7.45686780 5.13297240
8.93324040 7.53722820 3.74638200
7.18190310 7.59421680 3.47309295
3.29037570 9.24247500 2.63675880
3.61584840 8.76821100 4.32150015
4.74352710 8.30083600 3.03559890
5.18260710 11.70104080 1.59677055
3.11335080 11.63986920 4.47461745
11.23076430 11.18697520 4.03059720
10.76149470 11.95109020 6.31592535
14.20308360 8.60976260 6.07359015
13.39296900 8.87686400 3.82787295
10.25654580 7.42068320 6.67997445
12.39978810 7.75982800 7.83314430
9.39433380 9.52161340 8.36813595
10.81137270 9.81171760 9.18797790
14.63810730 11.31667280 4.68710100
13.58926170 11.66510560 5.92359405
19.39230360 12.84710840 8.41187250
20.61629130 12.52551960 7.16466150
18.41594040 12.48597000 4.66759650
16.83428010 11.61358860 8.73417210
16.22308020 10.71357520 7.31075415
16.15013550 12.49673960 7.34206620
17.86340130 16.52788080 6.87056955
17.95282320 15.63963040 8.40324810
16.93109730 15.03886440 7.08632730
19.41961800 15.04088660 4.39071990
20.76589320 16.07731260 7.54825125
19.45124280 8.34431300 5.10149955
20.30184060 8.01771280 7.37526120
15.89969700 5.78921580 5.99420745
16.90700790 7.29004120 4.29392355
15.87970260 8.29907680 8.53489950
16.49719950 5.93652060 8.58502965
18.24209520 8.69638720 9.95371695
18.88165770 7.12966060 9.92324475
18.91427040 5.37902560 4.25139390
18.45422490 4.38772080 5.50694640
--------------------------------------------------------------------------------------------------------
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 563045. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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 2411
Maximum index for augmentation-charges 1423 (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) : 0.1448040E+04 (-0.4422643E+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 = 14576.75903994
-Hartree energ DENC = -20093.09263771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98847141
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03876903
eigenvalues EBANDS = -1105.50403487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.03955998 eV
energy without entropy = 1448.00079095 energy(sigma->0) = 1448.02663697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217709E+04 (-0.1140735E+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 = 14576.75903994
-Hartree energ DENC = -20093.09263771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98847141
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05950972
eigenvalues EBANDS = -2323.23386921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.33046634 eV
energy without entropy = 230.27095661 energy(sigma->0) = 230.31062976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5947620E+03 (-0.5916014E+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 = 14576.75903994
-Hartree energ DENC = -20093.09263771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98847141
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02719394
eigenvalues EBANDS = -2917.96357430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.43155454 eV
energy without entropy = -364.45874848 energy(sigma->0) = -364.44061918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6885991E+02 (-0.6860657E+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 = 14576.75903994
-Hartree energ DENC = -20093.09263771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98847141
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02839480
eigenvalues EBANDS = -2986.82468466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.29146405 eV
energy without entropy = -433.31985884 energy(sigma->0) = -433.30092898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1557019E+01 (-0.1554224E+01)
number of electron 184.0000127 magnetization
augmentation part 8.2884036 magnetization
Broyden mixing:
rms(total) = 0.42698E+01 rms(broyden)= 0.42674E+01
rms(prec ) = 0.44300E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20093.09263771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.98847141
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02883702
eigenvalues EBANDS = -2988.38214574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84848290 eV
energy without entropy = -434.87731992 energy(sigma->0) = -434.85809524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602507E+02 (-0.1496573E+02)
number of electron 184.0000110 magnetization
augmentation part 6.3864981 magnetization
Broyden mixing:
rms(total) = 0.20865E+01 rms(broyden)= 0.20857E+01
rms(prec ) = 0.21248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20522.36650128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.31356435
PAW double counting = 10140.46002147 -9994.97764418
entropy T*S EENTRO = 0.04399111
eigenvalues EBANDS = -2533.29759156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.82341454 eV
energy without entropy = -388.86740565 energy(sigma->0) = -388.83807825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464711E+01 (-0.1328139E+01)
number of electron 184.0000109 magnetization
augmentation part 6.0975335 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
1.2860 1.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20665.00397382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.49986543
PAW double counting = 15055.18636065 -14910.41971369
entropy T*S EENTRO = 0.02818028
eigenvalues EBANDS = -2394.65016814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.35870376 eV
energy without entropy = -385.38688403 energy(sigma->0) = -385.36809718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1466594E+01 (-0.2278663E+00)
number of electron 184.0000108 magnetization
augmentation part 6.1888393 magnetization
Broyden mixing:
rms(total) = 0.43726E+00 rms(broyden)= 0.43719E+00
rms(prec ) = 0.45716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.2477 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20738.72315147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50022168
PAW double counting = 17283.54708897 -17138.99578882
entropy T*S EENTRO = 0.04396900
eigenvalues EBANDS = -2323.26519454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89210964 eV
energy without entropy = -383.93607864 energy(sigma->0) = -383.90676597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5514914E+00 (-0.1404485E+00)
number of electron 184.0000109 magnetization
augmentation part 6.1726323 magnetization
Broyden mixing:
rms(total) = 0.13071E+00 rms(broyden)= 0.13055E+00
rms(prec ) = 0.14926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
2.3066 1.0507 1.0507 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20820.77612117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55971951
PAW double counting = 18941.30218709 -18797.04546995
entropy T*S EENTRO = 0.04136735
eigenvalues EBANDS = -2244.42304665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34061827 eV
energy without entropy = -383.38198562 energy(sigma->0) = -383.35440739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6628639E-01 (-0.2892980E-01)
number of electron 184.0000108 magnetization
augmentation part 6.1532505 magnetization
Broyden mixing:
rms(total) = 0.93996E-01 rms(broyden)= 0.93887E-01
rms(prec ) = 0.11030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
2.2820 1.2075 0.8736 0.8736 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20839.97577344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15298935
PAW double counting = 19059.93946389 -18915.67241714
entropy T*S EENTRO = 0.03656573
eigenvalues EBANDS = -2225.75590581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27433188 eV
energy without entropy = -383.31089761 energy(sigma->0) = -383.28652046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2720770E-01 (-0.6451819E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1541928 magnetization
Broyden mixing:
rms(total) = 0.70536E-01 rms(broyden)= 0.70458E-01
rms(prec ) = 0.87285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
2.2843 1.2732 1.0302 1.0302 0.9316 0.5233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20850.16366872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31609444
PAW double counting = 19055.28501360 -18910.97469386
entropy T*S EENTRO = 0.05150946
eigenvalues EBANDS = -2215.76212464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24712418 eV
energy without entropy = -383.29863364 energy(sigma->0) = -383.26429400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1934471E-01 (-0.1072138E-01)
number of electron 184.0000108 magnetization
augmentation part 6.1529959 magnetization
Broyden mixing:
rms(total) = 0.69709E-01 rms(broyden)= 0.69556E-01
rms(prec ) = 0.84170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
2.0705 2.0705 1.1195 1.1195 0.7716 0.7716 0.3582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20861.89676032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53549165
PAW double counting = 19062.90362678 -18918.55932236
entropy T*S EENTRO = 0.05062639
eigenvalues EBANDS = -2204.26218714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22777947 eV
energy without entropy = -383.27840586 energy(sigma->0) = -383.24465493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1701051E-01 (-0.5627559E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1502744 magnetization
Broyden mixing:
rms(total) = 0.89345E-01 rms(broyden)= 0.89120E-01
rms(prec ) = 0.10057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
2.1826 2.1826 1.0744 1.0744 0.7699 0.7699 0.4644 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20879.17392255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81148311
PAW double counting = 19046.36460764 -18901.96994427
entropy T*S EENTRO = 0.05024844
eigenvalues EBANDS = -2187.29398689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21076896 eV
energy without entropy = -383.26101741 energy(sigma->0) = -383.22751845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9018006E-02 (-0.7915588E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1497227 magnetization
Broyden mixing:
rms(total) = 0.40883E-01 rms(broyden)= 0.40561E-01
rms(prec ) = 0.52024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
2.3968 2.3968 1.0959 1.0959 0.8386 0.8386 0.7982 0.3234 0.3234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20883.63505164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87917829
PAW double counting = 19039.65313724 -18895.24992222
entropy T*S EENTRO = 0.05423803
eigenvalues EBANDS = -2182.90407620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20175096 eV
energy without entropy = -383.25598899 energy(sigma->0) = -383.21983030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2689107E-02 (-0.1150684E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1469988 magnetization
Broyden mixing:
rms(total) = 0.20087E-01 rms(broyden)= 0.20008E-01
rms(prec ) = 0.29931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.7146 2.7146 1.1489 1.1489 0.9948 0.9948 0.7760 0.7760 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20896.76136527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06838964
PAW double counting = 19022.60025745 -18878.17399752
entropy T*S EENTRO = 0.04955879
eigenvalues EBANDS = -2169.98265048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19906185 eV
energy without entropy = -383.24862064 energy(sigma->0) = -383.21558145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3624523E-02 (-0.8304501E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1453280 magnetization
Broyden mixing:
rms(total) = 0.14504E-01 rms(broyden)= 0.14482E-01
rms(prec ) = 0.20837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
3.3177 2.5253 1.1882 1.1882 0.9782 0.9741 0.9741 0.7359 0.7359 0.3176
0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20910.29358105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24805712
PAW double counting = 19006.12152938 -18861.67942392
entropy T*S EENTRO = 0.05112310
eigenvalues EBANDS = -2156.65113655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20268637 eV
energy without entropy = -383.25380948 energy(sigma->0) = -383.21972741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6616913E-02 (-0.3394949E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1447011 magnetization
Broyden mixing:
rms(total) = 0.19798E-01 rms(broyden)= 0.19762E-01
rms(prec ) = 0.24297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
3.7605 2.4526 1.4472 1.4472 1.0035 1.0035 1.0687 0.9592 0.7005 0.7005
0.3167 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20916.85784184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29632019
PAW double counting = 18991.25610857 -18846.80523452
entropy T*S EENTRO = 0.04892610
eigenvalues EBANDS = -2150.14832733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20930329 eV
energy without entropy = -383.25822939 energy(sigma->0) = -383.22561199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1382869E-01 (-0.3453231E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1459578 magnetization
Broyden mixing:
rms(total) = 0.13874E-01 rms(broyden)= 0.13809E-01
rms(prec ) = 0.16236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
4.7982 2.3778 2.3778 1.2198 1.2198 0.9362 0.9362 0.8053 0.8053 0.7551
0.7551 0.3167 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20926.09967517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35290620
PAW double counting = 18982.89590575 -18838.44211004
entropy T*S EENTRO = 0.05147958
eigenvalues EBANDS = -2140.98238383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22313197 eV
energy without entropy = -383.27461156 energy(sigma->0) = -383.24029183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7015095E-02 (-0.1615433E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1453455 magnetization
Broyden mixing:
rms(total) = 0.60751E-02 rms(broyden)= 0.60613E-02
rms(prec ) = 0.73337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
5.0424 2.4024 2.4024 1.1712 1.1712 1.0994 0.9454 0.9454 0.8763 0.8763
0.6684 0.6684 0.3167 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20930.79994103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37609463
PAW double counting = 18978.83037271 -18834.37500012
entropy T*S EENTRO = 0.05064330
eigenvalues EBANDS = -2136.31306208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23014707 eV
energy without entropy = -383.28079037 energy(sigma->0) = -383.24702817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4558805E-02 (-0.6794634E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1453704 magnetization
Broyden mixing:
rms(total) = 0.55688E-02 rms(broyden)= 0.55664E-02
rms(prec ) = 0.66908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
5.6245 2.5095 2.5095 1.3880 1.3880 1.1762 0.9908 0.9908 0.8111 0.8111
0.7036 0.7036 0.3167 0.3167 0.5936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20931.89064883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37530551
PAW double counting = 18980.65802299 -18836.20282740
entropy T*S EENTRO = 0.05081747
eigenvalues EBANDS = -2135.22612115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23470587 eV
energy without entropy = -383.28552335 energy(sigma->0) = -383.25164503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5755261E-02 (-0.3115815E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1446350 magnetization
Broyden mixing:
rms(total) = 0.35562E-02 rms(broyden)= 0.35508E-02
rms(prec ) = 0.43004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
6.2950 2.8210 2.4152 1.4184 1.4184 1.2369 0.9124 0.9124 0.8716 0.8716
0.7770 0.7770 0.6923 0.6923 0.3167 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20933.31658428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37454179
PAW double counting = 18986.07497286 -18841.62010066
entropy T*S EENTRO = 0.05067607
eigenvalues EBANDS = -2133.80471245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24046114 eV
energy without entropy = -383.29113721 energy(sigma->0) = -383.25735316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3010240E-02 (-0.9785885E-05)
number of electron 184.0000108 magnetization
augmentation part 6.1445952 magnetization
Broyden mixing:
rms(total) = 0.22704E-02 rms(broyden)= 0.22688E-02
rms(prec ) = 0.28439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
6.9983 3.2398 2.3561 1.6663 1.4487 1.4487 1.0325 1.0325 1.0417 1.0417
0.7998 0.7998 0.7224 0.7224 0.3167 0.3167 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.03845976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37103759
PAW double counting = 18986.82670659 -18842.37126714
entropy T*S EENTRO = 0.05054628
eigenvalues EBANDS = -2133.08278049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24347138 eV
energy without entropy = -383.29401766 energy(sigma->0) = -383.26032014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4442144E-02 (-0.3198637E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1448559 magnetization
Broyden mixing:
rms(total) = 0.12983E-02 rms(broyden)= 0.12965E-02
rms(prec ) = 0.16170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
7.4186 3.6571 2.3191 2.3191 1.2596 1.2596 1.0625 1.0625 1.0524 1.0524
0.8035 0.8035 0.3167 0.3167 0.8291 0.7326 0.7326 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.56888274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36147448
PAW double counting = 18989.38432417 -18844.92817644
entropy T*S EENTRO = 0.05051030
eigenvalues EBANDS = -2132.54790882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24791352 eV
energy without entropy = -383.29842382 energy(sigma->0) = -383.26475029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1372754E-02 (-0.4829725E-05)
number of electron 184.0000108 magnetization
augmentation part 6.1446823 magnetization
Broyden mixing:
rms(total) = 0.83067E-03 rms(broyden)= 0.82943E-03
rms(prec ) = 0.10561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
7.6382 3.9379 2.3841 2.3841 1.2298 1.2298 1.3346 1.3346 1.0327 1.0327
0.3167 0.3167 0.8034 0.8034 0.8846 0.8846 0.7318 0.7318 0.6318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.73800497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36046865
PAW double counting = 18990.92573059 -18846.46989767
entropy T*S EENTRO = 0.05046398
eigenvalues EBANDS = -2132.37879239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24928627 eV
energy without entropy = -383.29975025 energy(sigma->0) = -383.26610760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9495310E-03 (-0.5801094E-05)
number of electron 184.0000108 magnetization
augmentation part 6.1445153 magnetization
Broyden mixing:
rms(total) = 0.87411E-03 rms(broyden)= 0.87360E-03
rms(prec ) = 0.99341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6137
7.8910 4.5524 2.5511 2.5511 1.6715 1.3680 1.3680 1.0906 1.0906 0.9619
0.9619 0.9700 0.9700 0.7944 0.7944 0.3167 0.3167 0.7163 0.7163 0.6218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.80231191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35888826
PAW double counting = 18991.04309110 -18846.58740141
entropy T*S EENTRO = 0.05046990
eigenvalues EBANDS = -2132.31371728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25023580 eV
energy without entropy = -383.30070570 energy(sigma->0) = -383.26705910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6230951E-03 (-0.2419074E-05)
number of electron 184.0000108 magnetization
augmentation part 6.1445634 magnetization
Broyden mixing:
rms(total) = 0.57999E-03 rms(broyden)= 0.57943E-03
rms(prec ) = 0.67613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
8.3163 5.0634 2.6470 2.6470 1.5603 1.4376 1.4376 1.0918 1.0918 0.9816
0.9816 1.0309 1.0309 0.3167 0.3167 0.7994 0.7994 0.8741 0.7335 0.7335
0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.83525836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35764128
PAW double counting = 18990.36879631 -18845.91286364
entropy T*S EENTRO = 0.05042031
eigenvalues EBANDS = -2132.28034035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25085890 eV
energy without entropy = -383.30127921 energy(sigma->0) = -383.26766567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2054469E-03 (-0.1083300E-05)
number of electron 184.0000108 magnetization
augmentation part 6.1446251 magnetization
Broyden mixing:
rms(total) = 0.31034E-03 rms(broyden)= 0.30969E-03
rms(prec ) = 0.36983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
8.3581 5.3518 2.8426 2.6084 1.6664 1.6664 1.0608 1.0608 1.3576 1.1577
1.1577 0.3167 0.3167 0.9660 0.9660 0.7993 0.7993 0.8858 0.8858 0.7293
0.7293 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.86311905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35740760
PAW double counting = 18990.15077853 -18845.69485992
entropy T*S EENTRO = 0.05045779
eigenvalues EBANDS = -2132.25247485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25106435 eV
energy without entropy = -383.30152214 energy(sigma->0) = -383.26788361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1415277E-03 (-0.4152549E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1446276 magnetization
Broyden mixing:
rms(total) = 0.24545E-03 rms(broyden)= 0.24533E-03
rms(prec ) = 0.28245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
8.4886 5.7297 3.1602 2.5650 2.2442 1.8942 1.0763 1.0763 1.3699 1.3699
0.3167 0.3167 1.0185 1.0185 0.9312 0.9312 0.7988 0.7988 0.9114 0.9114
0.7279 0.7279 0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.87980192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35752995
PAW double counting = 18989.93133684 -18845.47548237
entropy T*S EENTRO = 0.05046246
eigenvalues EBANDS = -2132.23599638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25120587 eV
energy without entropy = -383.30166834 energy(sigma->0) = -383.26802669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9328883E-04 (-0.3729835E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1446112 magnetization
Broyden mixing:
rms(total) = 0.10448E-03 rms(broyden)= 0.10430E-03
rms(prec ) = 0.12813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
8.5626 6.0694 3.5759 2.5032 2.5032 1.6367 1.6367 1.0816 1.0816 1.2142
1.2142 0.3167 0.3167 1.0335 1.0335 0.9481 0.9481 0.7969 0.7969 0.8873
0.8873 0.7333 0.7333 0.6285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.89892546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35766730
PAW double counting = 18989.92794080 -18845.47221016
entropy T*S EENTRO = 0.05046956
eigenvalues EBANDS = -2132.21698673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25129916 eV
energy without entropy = -383.30176872 energy(sigma->0) = -383.26812235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3001562E-04 (-0.2575228E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1445914 magnetization
Broyden mixing:
rms(total) = 0.25318E-03 rms(broyden)= 0.25308E-03
rms(prec ) = 0.26500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7042
8.6003 6.2581 3.7566 2.5394 2.5394 1.6726 1.6726 1.0587 1.0587 1.2715
1.2715 0.3167 0.3167 1.0091 1.0091 1.0077 1.0077 1.0147 0.7989 0.7989
0.8306 0.7389 0.7389 0.6279 0.6906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.90967339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35782681
PAW double counting = 18989.92260885 -18845.46689297
entropy T*S EENTRO = 0.05047458
eigenvalues EBANDS = -2132.20641859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25132918 eV
energy without entropy = -383.30180375 energy(sigma->0) = -383.26815404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1344388E-04 (-0.7297757E-07)
number of electron 184.0000108 magnetization
augmentation part 6.1445884 magnetization
Broyden mixing:
rms(total) = 0.21958E-03 rms(broyden)= 0.21957E-03
rms(prec ) = 0.23026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
8.7040 6.5754 4.2373 2.8002 2.5081 1.8876 1.4874 1.4874 1.0917 1.0917
1.3480 1.3480 0.3167 0.3167 1.0622 1.0622 0.9624 0.9624 0.7988 0.7988
0.8797 0.8797 0.7925 0.7299 0.7299 0.6285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.91525732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35786244
PAW double counting = 18989.93350260 -18845.47777757
entropy T*S EENTRO = 0.05047556
eigenvalues EBANDS = -2132.20089387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25134262 eV
energy without entropy = -383.30181818 energy(sigma->0) = -383.26816781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1419615E-04 (-0.1410700E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1446175 magnetization
Broyden mixing:
rms(total) = 0.70301E-04 rms(broyden)= 0.70091E-04
rms(prec ) = 0.75930E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7382
8.7977 6.7091 4.3536 2.7146 2.6197 1.9073 1.9073 1.0934 1.0934 1.2491
1.2491 1.1921 1.1921 0.3167 0.3167 0.9409 0.9409 0.7981 0.7981 1.0576
1.0576 0.9390 0.9390 0.7309 0.7309 0.6280 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.91851377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35770311
PAW double counting = 18989.85172708 -18845.39593368
entropy T*S EENTRO = 0.05047088
eigenvalues EBANDS = -2132.19755598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25135682 eV
energy without entropy = -383.30182770 energy(sigma->0) = -383.26818045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3681049E-05 (-0.4831805E-07)
number of electron 184.0000108 magnetization
augmentation part 6.1446175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14576.75903994
-Hartree energ DENC = -20934.91920506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35768547
PAW double counting = 18989.86409631 -18845.40831279
entropy T*S EENTRO = 0.05046835
eigenvalues EBANDS = -2132.19683832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25136050 eV
energy without entropy = -383.30182885 energy(sigma->0) = -383.26818328
--------------------------------------------------------------------------------------------------------
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 -57.5389 2 -57.4285 3 -57.9494 4 -57.6952 5 -57.4626
6 -58.0255 7 -93.0520 8 -93.4750 9 -92.9956 10 -92.7486
11 -92.7904 12 -93.1333 13 -93.6164 14 -93.1282 15 -92.8826
16 -92.7648 17 -79.3919 18 -79.6972 19 -80.4140 20 -80.2149
21 -79.5387 22 -79.8132 23 -80.4572 24 -80.3041 25 -71.9666
26 -72.2258 27 -72.2045 28 -71.9458 29 -72.2004 30 -72.3117
31 -41.6929 32 -41.5918 33 -43.4791 34 -41.2188 35 -41.1806
36 -41.2768 37 -41.7526 38 -41.7886 39 -41.7192 40 -44.7006
41 -44.6404 42 -39.6754 43 -39.7812 44 -39.6601 45 -39.7503
46 -39.7087 47 -39.7967 48 -42.9492 49 -42.9183 50 -42.8935
51 -43.0024 52 -41.8306 53 -41.6980 54 -43.5881 55 -41.3923
56 -41.2595 57 -41.4023 58 -41.7966 59 -41.8266 60 -41.7526
61 -44.7918 62 -44.8265 63 -39.9328 64 -39.7720 65 -39.9147
66 -39.8324 67 -39.7144 68 -39.7713 69 -42.7787 70 -42.8536
71 -43.1390 72 -43.0609
E-fermi : -5.1904 XC(G=0): -1.0303 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0428 2.00000
2 -24.9753 2.00000
3 -24.5323 2.00000
4 -24.4205 2.00000
5 -24.1611 2.00000
6 -24.0845 2.00000
7 -23.6553 2.00000
8 -23.5677 2.00000
9 -20.6551 2.00000
10 -20.5137 2.00000
11 -20.3538 2.00000
12 -20.2896 2.00000
13 -19.5312 2.00000
14 -19.5187 2.00000
15 -17.2930 2.00000
16 -17.2190 2.00000
17 -16.8197 2.00000
18 -16.7003 2.00000
19 -16.3804 2.00000
20 -16.2792 2.00000
21 -13.7128 2.00000
22 -13.5665 2.00000
23 -13.3999 2.00000
24 -13.1911 2.00000
25 -12.8452 2.00000
26 -12.7435 2.00000
27 -12.5525 2.00000
28 -12.4707 2.00000
29 -12.2934 2.00000
30 -12.1242 2.00000
31 -11.7352 2.00000
32 -11.6104 2.00000
33 -11.4779 2.00000
34 -11.3392 2.00000
35 -11.2881 2.00000
36 -11.2537 2.00000
37 -10.5418 2.00000
38 -10.5214 2.00000
39 -10.2639 2.00000
40 -10.1769 2.00000
41 -10.0018 2.00000
42 -9.9239 2.00000
43 -9.8255 2.00000
44 -9.7703 2.00000
45 -9.6617 2.00000
46 -9.6018 2.00000
47 -9.5538 2.00000
48 -9.4827 2.00000
49 -9.3996 2.00000
50 -9.3286 2.00000
51 -9.2852 2.00000
52 -9.1764 2.00000
53 -9.1147 2.00000
54 -9.0661 2.00000
55 -9.0371 2.00000
56 -8.9367 2.00000
57 -8.7725 2.00000
58 -8.7136 2.00000
59 -8.6474 2.00000
60 -8.6185 2.00000
61 -8.5069 2.00000
62 -8.4121 2.00000
63 -8.2185 2.00000
64 -8.1887 2.00000
65 -8.1163 2.00000
66 -8.0550 2.00000
67 -7.9153 2.00000
68 -7.8881 2.00000
69 -7.8627 2.00000
70 -7.7822 2.00000
71 -7.5509 2.00000
72 -7.5372 2.00000
73 -7.4466 2.00000
74 -7.3609 2.00000
75 -7.1836 2.00000
76 -7.1686 2.00000
77 -7.1233 2.00000
78 -7.0222 2.00000
79 -6.8777 2.00000
80 -6.8365 2.00000
81 -6.7658 2.00000
82 -6.7006 2.00000
83 -6.6388 2.00000
84 -6.5595 2.00000
85 -6.0951 2.00000
86 -6.0057 2.00000
87 -5.9415 2.00000
88 -5.8015 2.00014
89 -5.4498 2.06946
90 -5.3792 2.03662
91 -5.3601 2.00275
92 -5.3226 1.89103
93 -0.8218 -0.00000
94 -0.7583 -0.00000
95 -0.3884 -0.00000
96 -0.3132 -0.00000
97 -0.2026 -0.00000
98 -0.1088 -0.00000
99 -0.0515 -0.00000
100 -0.0358 -0.00000
101 0.1519 0.00000
102 0.2351 0.00000
103 0.2540 0.00000
104 0.3270 0.00000
105 0.3901 0.00000
106 0.4017 0.00000
107 0.5189 0.00000
108 0.5263 0.00000
109 0.5481 0.00000
110 0.6005 0.00000
111 0.6231 0.00000
112 0.6789 0.00000
113 0.6920 0.00000
114 0.7047 0.00000
115 0.7546 0.00000
116 0.7922 0.00000
117 0.7997 0.00000
118 0.8243 0.00000
119 0.8539 0.00000
120 0.8711 0.00000
121 0.9035 0.00000
122 0.9195 0.00000
123 0.9607 0.00000
124 1.0416 0.00000
125 1.0602 0.00000
126 1.0800 0.00000
127 1.0986 0.00000
128 1.1122 0.00000
129 1.1508 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.995 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.441 -0.003 0.005 -18.651 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.300 -3.100 0.099 0.198 -0.033 0.015 0.031 -0.005
-3.100 1.344 -0.074 -0.157 0.033 -0.008 -0.017 0.003
0.099 -0.074 1.593 -0.000 -0.007 0.138 -0.003 0.005
0.198 -0.157 -0.000 1.590 0.004 -0.003 0.132 -0.002
-0.033 0.033 -0.007 0.004 1.612 0.005 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4842.03625 4165.42346 5569.28673 620.65605 -476.87014 1251.46218
Hartree 6820.72271 6287.53619 7826.66201 545.16134 -410.17100 1231.74170
E(xc) -723.92737 -724.28149 -724.15351 0.17188 -0.27469 -0.16549
Local -13647.86604-12443.14695-15368.91239 -1162.83252 867.88940 -2490.17458
n-local -65.24397 -61.87057 -64.41192 -0.69659 0.49843 -2.02832
augment 10.79886 10.24325 9.98275 -0.27942 1.37865 0.06253
Kinetic 2743.52670 2741.98309 2727.46631 -1.48734 16.72817 8.62207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1901233 -11.3502605 -11.3172742 0.6934028 -0.8211751 -0.4799072
in kB -1.2799836 -2.0205700 -2.0146978 0.1234394 -0.1461853 -0.0854329
external PRESSURE = -1.7717505 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.320E+02 -.105E+03 -.100E+03 0.306E+02 0.102E+03 -.110E+01 0.132E+01 0.330E+01 -.313E-05 -.241E-04 0.950E-05
0.592E+02 0.184E+03 0.254E+02 -.589E+02 -.181E+03 -.250E+02 -.397E+00 -.301E+01 -.395E+00 0.358E-04 -.168E-04 0.512E-05
0.155E+03 0.113E+03 0.260E+02 -.153E+03 -.110E+03 -.258E+02 -.182E+01 -.255E+01 -.210E+00 0.554E-04 0.511E-04 0.159E-04
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0.731E+02 -.609E+02 -.113E+03 -.703E+02 0.610E+02 0.112E+03 -.287E+01 -.341E+00 0.986E+00 -.316E-04 -.776E-07 -.191E-04
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0.850E+02 0.566E+02 0.364E+00 -.874E+02 -.583E+02 -.162E+01 0.251E+01 0.173E+01 0.134E+01 -.104E-03 -.972E-04 -.182E-03
0.118E+03 0.230E+02 -.186E+02 -.118E+03 -.258E+02 0.204E+02 -.415E-01 0.278E+01 -.179E+01 -.166E-05 -.132E-04 0.564E-05
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0.492E+02 0.990E+02 0.864E+02 -.512E+02 -.996E+02 -.884E+02 0.222E+01 0.779E+00 0.205E+01 0.403E-04 0.341E-04 0.696E-04
0.726E+02 0.114E+03 -.100E+03 -.740E+02 -.114E+03 0.102E+03 0.134E+01 0.345E-01 -.165E+01 0.460E-04 -.355E-04 -.103E-03
-.799E+02 -.532E+02 0.267E+03 0.115E+03 0.475E+02 -.278E+03 -.355E+02 0.570E+01 0.113E+02 0.252E-04 -.460E-04 0.883E-05
0.873E+02 -.648E+02 -.111E+03 -.957E+02 0.631E+02 0.130E+03 0.804E+01 0.163E+01 -.183E+02 0.112E-03 -.401E-04 -.103E-03
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0.238E+03 -.228E+03 -.562E+02 -.222E+03 0.261E+03 0.487E+02 -.156E+02 -.337E+02 0.744E+01 0.107E-03 -.100E-03 0.778E-04
0.256E+01 0.891E+01 0.275E+03 -.251E+02 -.349E+02 -.289E+03 0.227E+02 0.260E+02 0.134E+02 0.333E-04 -.484E-04 -.109E-03
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0.944E+02 0.410E+02 -.205E+03 -.930E+02 -.563E+02 0.209E+03 -.134E+01 0.154E+02 -.332E+01 0.477E-04 -.538E-05 -.978E-04
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0.445E+02 0.273E+02 -.724E+02 -.461E+02 -.299E+02 0.767E+02 0.160E+01 0.265E+01 -.425E+01 -.953E-05 -.380E-05 0.168E-04
0.935E+01 -.745E+02 -.421E+02 -.816E+01 0.793E+02 0.438E+02 -.119E+01 -.486E+01 -.176E+01 -.393E-05 0.733E-06 0.110E-04
0.454E+02 -.505E+02 0.771E+02 -.515E+02 0.543E+02 -.811E+02 0.605E+01 -.378E+01 0.389E+01 0.440E-04 -.348E-04 0.241E-04
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0.500E+02 0.582E+02 0.413E+02 -.538E+02 -.599E+02 -.446E+02 0.385E+01 0.165E+01 0.329E+01 0.345E-04 0.491E-05 0.205E-04
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0.389E+01 0.682E+02 0.276E+02 -.685E+00 -.722E+02 -.293E+02 -.319E+01 0.400E+01 0.173E+01 0.889E-05 0.786E-05 -.562E-06
0.656E+02 -.599E+02 0.923E+02 -.701E+02 0.637E+02 -.978E+02 0.461E+01 -.392E+01 0.554E+01 0.145E-04 -.233E-04 0.933E-05
0.113E+03 0.251E+01 -.447E+02 -.120E+03 -.452E+01 0.479E+02 0.727E+01 0.205E+01 -.328E+01 0.129E-04 -.956E-05 0.164E-04
-.845E+01 -.354E+02 0.497E+02 0.940E+01 0.363E+02 -.527E+02 -.108E+01 -.897E+00 0.290E+01 0.195E-04 -.732E-05 0.173E-04
0.866E+01 -.627E+02 -.292E+02 -.863E+01 0.650E+02 0.311E+02 -.894E-02 -.238E+01 -.190E+01 0.188E-04 -.895E-05 0.113E-05
-.150E+02 0.346E+02 -.100E+02 0.168E+02 -.363E+02 0.118E+02 -.180E+01 0.170E+01 -.176E+01 -.102E-04 -.583E-06 -.115E-05
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0.269E+02 0.605E+02 -.317E+01 -.288E+02 -.626E+02 0.199E+01 0.195E+01 0.210E+01 0.117E+01 0.150E-04 -.473E-06 -.128E-04
-.169E+02 0.429E+02 -.322E+02 0.194E+02 -.442E+02 0.334E+02 -.248E+01 0.141E+01 -.124E+01 -.946E-06 0.695E-05 -.265E-04
0.865E+02 -.192E+02 -.269E+02 -.935E+02 0.215E+02 0.258E+02 0.682E+01 -.228E+01 0.111E+01 -.582E-04 0.256E-04 -.140E-04
-.182E+02 -.439E+02 -.787E+02 0.215E+02 0.481E+02 0.833E+02 -.329E+01 -.426E+01 -.470E+01 0.345E-04 0.494E-04 0.318E-04
-.570E+02 -.314E+02 0.502E+02 0.638E+02 0.331E+02 -.533E+02 -.653E+01 -.141E+01 0.286E+01 -.531E-04 -.822E-05 0.137E-04
0.104E+02 -.677E+02 -.548E+02 -.114E+02 0.718E+02 0.610E+02 0.104E+01 -.394E+01 -.598E+01 -.270E-05 -.349E-04 -.492E-04
-.220E+02 -.113E+02 -.849E+02 0.214E+02 0.115E+02 0.902E+02 0.783E+00 -.958E-01 -.520E+01 -.108E-05 0.569E-05 -.444E-05
-.957E+02 0.134E+02 -.730E+01 0.101E+03 -.148E+02 0.654E+01 -.506E+01 0.142E+01 0.705E+00 -.169E-04 -.110E-05 -.884E-05
-.381E+02 -.583E+02 0.817E+02 0.414E+02 0.646E+02 -.853E+02 -.335E+01 -.632E+01 0.370E+01 -.335E-04 -.747E-04 0.266E-04
0.701E+01 -.130E+02 -.847E+02 -.659E+01 0.128E+02 0.902E+02 -.392E+00 0.777E-01 -.542E+01 -.109E-04 0.693E-05 -.316E-04
0.402E+02 0.312E+02 -.585E+01 -.429E+02 -.356E+02 0.446E+01 0.252E+01 0.445E+01 0.159E+01 0.130E-04 0.327E-04 0.735E-05
0.473E+02 -.597E+02 -.677E+01 -.504E+02 0.641E+02 0.527E+01 0.299E+01 -.430E+01 0.150E+01 0.166E-04 -.317E-04 0.114E-04
0.119E+02 -.818E+02 0.141E+02 -.120E+02 0.867E+02 -.162E+02 0.231E+00 -.492E+01 0.211E+01 -.224E-05 0.160E-04 -.879E-05
0.439E+01 -.361E+02 -.731E+02 -.417E+01 0.367E+02 0.785E+02 -.195E+00 -.615E+00 -.533E+01 0.340E-05 -.123E-04 0.742E-04
0.621E+02 -.147E+02 0.465E-01 -.668E+02 0.124E+02 -.115E+01 0.475E+01 0.229E+01 0.108E+01 -.420E-04 -.421E-04 -.333E-05
-.338E+02 -.871E+02 0.890E+02 0.357E+02 0.933E+02 -.943E+02 -.190E+01 -.617E+01 0.524E+01 -.156E-04 -.791E-04 0.185E-04
-.372E+02 -.879E+02 -.750E+02 0.375E+02 0.939E+02 0.814E+02 -.324E+00 -.584E+01 -.618E+01 -.131E-04 0.227E-04 0.712E-04
-.462E+02 0.149E+02 0.522E+02 0.470E+02 -.151E+02 -.553E+02 -.679E+00 0.158E+00 0.302E+01 0.881E-05 -.120E-04 0.691E-05
-.716E+02 0.270E+02 -.189E+02 0.740E+02 -.280E+02 0.205E+02 -.241E+01 0.852E+00 -.171E+01 0.123E-05 -.224E-04 -.190E-04
0.362E+02 0.446E+02 -.142E+00 -.389E+02 -.459E+02 0.117E+01 0.263E+01 0.134E+01 -.102E+01 0.970E-05 0.689E-05 0.401E-05
0.554E+01 0.121E+01 0.526E+02 -.607E+01 0.533E+00 -.549E+02 0.519E+00 -.178E+01 0.247E+01 0.109E-04 -.368E-05 0.212E-04
0.357E+02 -.194E+01 -.287E+02 -.381E+02 0.397E+01 0.289E+02 0.236E+01 -.199E+01 -.281E+00 0.798E-05 -.842E-05 -.159E-04
0.172E+02 0.580E+02 -.251E+02 -.182E+02 -.608E+02 0.254E+02 0.108E+01 0.285E+01 -.403E+00 0.112E-04 0.574E-05 -.310E-04
-.273E+02 -.560E+02 -.561E+02 0.283E+02 0.618E+02 0.577E+02 -.112E+01 -.652E+01 -.168E+01 -.735E-06 -.172E-04 -.203E-04
-.759E+02 0.567E+02 -.456E+02 0.812E+02 -.605E+02 0.470E+02 -.554E+01 0.398E+01 -.153E+01 -.580E-05 0.706E-05 -.343E-04
-.711E+02 0.116E+02 0.656E+02 0.767E+02 -.995E+01 -.709E+02 -.534E+01 -.157E+01 0.496E+01 -.149E-05 0.281E-04 0.236E-04
-.341E+02 0.846E+02 -.316E+02 0.359E+02 -.903E+02 0.358E+02 -.185E+01 0.557E+01 -.421E+01 -.604E-05 0.374E-04 0.129E-04
-----------------------------------------------------------------------------------------------
0.301E+02 -.536E+02 -.340E+02 0.135E-12 -.327E-12 0.206E-12 -.301E+02 0.536E+02 0.340E+02 0.461E-03 -.129E-02 -.936E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43136 10.54023 4.85543 -0.053049 -0.017321 0.007090
7.98553 7.92423 4.15071 -0.029724 -0.047937 -0.021490
4.08593 9.11028 3.38577 -0.029332 0.012570 -0.001309
19.56223 12.81805 7.32181 -0.042380 0.113342 0.030292
16.74403 11.62865 7.64197 -0.091951 -0.238672 -0.172089
17.89727 15.51802 7.31048 0.030398 -0.035611 -0.003203
8.03645 9.78685 4.23676 0.033541 0.032468 0.078069
5.02911 10.70624 3.65155 -0.026375 -0.040277 0.046641
10.74755 10.78514 5.37560 0.051460 0.022353 -0.033200
13.31869 9.45284 5.21164 0.158301 -0.255398 0.116736
11.19974 8.42501 7.24585 0.023511 0.011823 -0.005156
18.34532 11.53289 6.71365 -0.142256 0.055829 -0.279824
19.35796 14.54192 6.63447 -0.067433 -0.000514 -0.072952
19.13043 8.44461 6.55345 0.094156 -0.048040 0.137212
17.14781 6.42396 5.48817 0.218358 0.192660 0.071920
17.00425 7.33083 8.40677 -0.019414 -0.044184 0.223455
8.41850 10.40248 2.75046 0.064063 -0.013732 0.053226
9.20274 10.23977 5.32157 -0.334822 -0.098884 -0.064540
5.75078 11.24284 2.24112 -0.076900 0.100853 -0.149999
3.96326 11.91049 4.09049 -0.134200 -0.015104 0.024362
17.99513 11.71169 5.09709 0.168854 0.028144 0.062698
18.91501 10.01688 6.97948 0.115721 -0.093622 0.007404
19.19634 14.30496 4.98190 0.070868 -0.024645 0.062287
20.75681 15.42307 6.84215 -0.009875 -0.162220 -0.258994
11.75951 9.48561 5.95916 -0.203362 -0.065973 0.062724
10.33983 9.19302 8.52969 0.149122 0.046947 0.041661
13.72049 11.12421 5.07528 0.313335 -0.105958 -0.047420
17.74769 7.42582 6.82533 -0.032011 -0.132634 -0.423265
18.06185 7.70832 9.71071 0.402115 0.440124 0.291434
18.18427 5.16259 4.90909 -0.445742 0.062701 0.342295
6.08758 9.97731 5.73949 -0.015292 -0.010594 0.014740
6.67818 11.55594 5.21070 0.003523 0.015759 -0.007390
7.67543 10.85350 2.30334 -0.073550 0.032211 -0.050775
7.82088 7.45687 5.13297 0.007361 0.021422 0.004517
8.93324 7.53723 3.74638 0.005764 0.006136 0.011255
7.18190 7.59422 3.47309 0.014716 -0.012560 0.013945
3.29038 9.24248 2.63676 -0.017054 -0.016117 -0.010183
3.61585 8.76821 4.32150 -0.009283 -0.005242 -0.001466
4.74353 8.30084 3.03560 0.019869 0.019264 -0.006317
5.18261 11.70104 1.59677 0.099695 -0.074465 0.101591
3.11335 11.63987 4.47462 0.080491 0.036113 -0.041469
11.23076 11.18698 4.03060 -0.130654 0.016166 -0.045394
10.76149 11.95109 6.31593 0.024959 -0.053990 -0.038303
14.20308 8.60976 6.07359 0.069600 -0.067029 0.037386
13.39297 8.87686 3.82787 -0.110044 0.055378 0.057091
10.25655 7.42068 6.67997 -0.021720 -0.029722 -0.003182
12.39979 7.75983 7.83314 -0.010075 0.039744 -0.056722
9.39433 9.52161 8.36814 -0.178464 0.020888 -0.053480
10.81137 9.81172 9.18798 0.042654 -0.068580 -0.058208
14.63811 11.31667 4.68710 0.234170 0.299907 -0.214080
13.58926 11.66511 5.92359 0.101452 0.174276 0.223163
19.39230 12.84711 8.41187 0.143327 0.081072 0.063144
20.61629 12.52552 7.16466 -0.123908 -0.034908 -0.052856
18.41594 12.48597 4.66760 -0.052754 -0.025778 0.097104
16.83428 11.61359 8.73417 0.026275 -0.057390 0.067890
16.22308 10.71358 7.31075 -0.268372 0.115050 0.201781
16.15014 12.49674 7.34207 -0.139604 0.132051 -0.007953
17.86340 16.52788 6.87057 0.043804 -0.024590 -0.023225
17.95282 15.63963 8.40325 0.025915 -0.020226 0.028237
16.93110 15.03886 7.08633 0.077256 -0.055818 -0.015248
19.41962 15.04089 4.39072 -0.003222 0.026273 0.022897
20.76589 16.07731 7.54825 0.026803 0.259350 0.233279
19.45124 8.34431 5.10150 0.030805 -0.022923 -0.077894
20.30184 8.01771 7.37526 -0.021255 -0.086288 -0.057251
15.89970 5.78922 5.99421 -0.014217 0.007829 0.010138
16.90701 7.29004 4.29392 -0.005425 -0.043866 0.082261
15.87970 8.29908 8.53490 -0.044474 0.042814 -0.032814
16.49720 5.93652 8.58503 0.035274 0.016454 -0.031224
18.24210 8.69639 9.95372 -0.104637 -0.660315 -0.153990
18.88166 7.12966 9.92324 -0.283260 0.225660 -0.091589
18.91427 5.37903 4.25139 0.349963 0.115999 -0.326045
18.45422 4.38772 5.50695 0.008616 -0.068503 0.060571
-----------------------------------------------------------------------------------
total drift: 0.010971 -0.020311 0.004877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2513604998 eV
energy without entropy= -383.3018288470 energy(sigma->0) = -383.26818328
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.514 0.017 2.205
6 0.671 1.500 0.017 2.188
7 0.668 0.962 0.334 1.964
8 0.673 0.962 0.320 1.955
9 0.679 0.969 0.273 1.921
10 0.683 0.993 0.242 1.918
11 0.678 0.979 0.234 1.892
12 0.668 0.968 0.339 1.975
13 0.671 0.953 0.315 1.939
14 0.673 0.964 0.275 1.912
15 0.678 0.971 0.229 1.877
16 0.680 0.983 0.240 1.903
17 1.243 2.951 0.010 4.205
18 1.237 2.973 0.005 4.216
19 1.242 2.951 0.010 4.203
20 1.245 2.943 0.010 4.198
21 1.243 2.946 0.010 4.199
22 1.234 2.981 0.005 4.220
23 1.242 2.952 0.010 4.203
24 1.245 2.948 0.011 4.204
25 0.973 2.202 0.006 3.181
26 0.964 2.235 0.014 3.213
27 0.973 2.230 0.015 3.219
28 0.974 2.190 0.006 3.170
29 0.960 2.227 0.013 3.201
30 0.964 2.239 0.014 3.217
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.152 0.001 0.000 0.153
45 0.150 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.162 0.004 0.000 0.166
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.160 0.002 0.000 0.163
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.157 0.006 0.000 0.163
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.157 0.004 0.000 0.161
70 0.159 0.004 0.000 0.163
71 0.164 0.004 0.000 0.168
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.80 3.04 91.96
total amount of memory used by VASP MPI-rank0 563045. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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): 694.884
User time (sec): 615.706
System time (sec): 79.179
Elapsed time (sec): 696.785
Maximum memory used (kb): 1305608.
Average memory used (kb): N/A
Minor page faults: 373541
Major page faults: 0
Voluntary context switches: 12732