iterations/neb0_image05_iter61_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 10:47:43
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 1.85 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 0.455 0.226- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.641 0.488- 52 1.10 53 1.11 13 1.87 12 1.87
5 0.559 0.581 0.511- 57 1.10 56 1.10 55 1.11 12 1.85
6 0.596 0.776 0.487- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.268 0.489 0.283- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.168 0.535 0.244- 20 1.67 19 1.68 1 1.85 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 0.346- 44 1.48 45 1.51 27 1.73 25 1.74
11 0.374 0.421 0.483- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.612 0.577 0.448- 22 1.65 21 1.65 5 1.85 4 1.87
13 0.645 0.727 0.442- 24 1.67 23 1.68 4 1.87 6 1.89
14 0.638 0.422 0.437- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.571 0.322 0.365- 66 1.48 65 1.49 30 1.74 28 1.77
16 0.567 0.366 0.561- 68 1.49 67 1.50 29 1.70 28 1.77
17 0.281 0.520 0.183- 33 0.98 7 1.65
18 0.307 0.512 0.355- 9 1.64 7 1.65
19 0.192 0.562 0.149- 40 0.97 8 1.68
20 0.132 0.595 0.273- 41 0.97 8 1.67
21 0.599 0.586 0.341- 54 0.97 12 1.65
22 0.631 0.501 0.465- 14 1.64 12 1.65
23 0.640 0.715 0.332- 61 0.97 13 1.68
24 0.692 0.771 0.455- 62 0.97 13 1.67
25 0.392 0.474 0.397- 10 1.74 9 1.75 11 1.75
26 0.345 0.459 0.569- 49 1.02 48 1.02 11 1.73
27 0.456 0.557 0.335- 50 1.02 51 1.03 10 1.73
28 0.591 0.371 0.454- 14 1.74 16 1.77 15 1.77
29 0.602 0.386 0.647- 69 1.03 70 1.04 16 1.70
30 0.606 0.258 0.327- 72 1.01 71 1.02 15 1.74
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 0.240 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 0.203- 3 1.10
40 0.173 0.585 0.107- 19 0.97
41 0.104 0.582 0.299- 20 0.97
42 0.374 0.559 0.269- 9 1.48
43 0.359 0.598 0.422- 9 1.50
44 0.473 0.432 0.404- 10 1.48
45 0.446 0.442 0.254- 10 1.51
46 0.342 0.371 0.446- 11 1.49
47 0.413 0.388 0.523- 11 1.49
48 0.313 0.476 0.558- 26 1.02
49 0.360 0.491 0.613- 26 1.02
50 0.487 0.565 0.312- 27 1.02
51 0.450 0.584 0.392- 27 1.03
52 0.647 0.642 0.560- 4 1.10
53 0.688 0.627 0.478- 4 1.11
54 0.613 0.624 0.311- 21 0.97
55 0.562 0.582 0.585- 5 1.11
56 0.542 0.535 0.490- 5 1.10
57 0.539 0.624 0.491- 5 1.10
58 0.595 0.827 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 0.292- 23 0.97
62 0.692 0.804 0.503- 24 0.97
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 0.563 0.365 0.286- 15 1.48
67 0.529 0.415 0.569- 16 1.50
68 0.550 0.297 0.572- 16 1.49
69 0.608 0.435 0.663- 29 1.03
70 0.629 0.356 0.661- 29 1.04
71 0.630 0.269 0.283- 30 1.02
72 0.615 0.219 0.366- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.214475870 0.526996610 0.323676010
0.266299320 0.396066120 0.277028180
0.136380790 0.455469290 0.225913470
0.652782940 0.640898710 0.487924650
0.559007610 0.581257940 0.511255570
0.596440860 0.775969520 0.487053640
0.268163020 0.489367000 0.282801660
0.167788240 0.535192270 0.243699690
0.358461390 0.539427650 0.358487710
0.443895100 0.472546950 0.346268410
0.373531870 0.421166430 0.482759250
0.611774020 0.577123990 0.447783790
0.645287450 0.727063860 0.441974200
0.637685800 0.422319280 0.436902470
0.571294680 0.321594240 0.365168350
0.566982150 0.366328540 0.561169370
0.280791290 0.519632610 0.183330210
0.306784660 0.512111120 0.354953500
0.191740930 0.562274390 0.149420380
0.132202240 0.595376480 0.273280410
0.599251940 0.586148100 0.341412750
0.630802150 0.501012980 0.465190850
0.639729100 0.715429010 0.331900350
0.691994150 0.771457190 0.455365890
0.391843630 0.474040870 0.397230720
0.344848840 0.459462340 0.569151820
0.455613630 0.556650120 0.334982330
0.591452420 0.371286110 0.454340730
0.601741450 0.385670670 0.646871340
0.605781740 0.257936770 0.327173380
0.203106530 0.498941280 0.382735090
0.222805830 0.577741370 0.347453540
0.256004410 0.542655830 0.153619760
0.260758140 0.372655550 0.342499740
0.297890320 0.376719550 0.249987290
0.239518120 0.379710490 0.231780480
0.109876070 0.462128080 0.176060680
0.120688910 0.438450330 0.288232220
0.158169210 0.414853530 0.202608810
0.172825150 0.585035140 0.106822130
0.103975710 0.581696160 0.298661270
0.374442670 0.559239710 0.269225750
0.358821370 0.597563960 0.421507240
0.473329170 0.431737650 0.403800120
0.446123590 0.441986360 0.254138200
0.341897740 0.370752170 0.445751430
0.413463080 0.387883650 0.522579130
0.313164620 0.476161840 0.558150220
0.360343680 0.490695480 0.612817420
0.487246410 0.564563110 0.312013590
0.450221960 0.584043750 0.392246510
0.646594740 0.642491340 0.560452490
0.688209460 0.627102880 0.477724460
0.613349080 0.623816750 0.311327270
0.562368330 0.582092450 0.584923760
0.542410110 0.534721510 0.489961800
0.538704010 0.624153480 0.490568760
0.595281680 0.826615120 0.457802000
0.598324380 0.782133690 0.559992690
0.564176370 0.752059860 0.472209080
0.647205600 0.752056260 0.292110990
0.692129290 0.804290860 0.503306200
0.648204160 0.417270370 0.340002420
0.676672000 0.400994280 0.491528240
0.529770800 0.289394380 0.399599580
0.563468970 0.364502160 0.286199400
0.529075620 0.414884300 0.568993110
0.549758600 0.296891660 0.571971700
0.607817730 0.434879530 0.663319820
0.629338900 0.356294910 0.661310660
0.630381150 0.268933090 0.282877220
0.614934840 0.219231820 0.366464840
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)
0.21447587 0.52699661 0.32367601
0.26629932 0.39606612 0.27702818
0.13638079 0.45546929 0.22591347
0.65278294 0.64089871 0.48792465
0.55900761 0.58125794 0.51125557
0.59644086 0.77596952 0.48705364
0.26816302 0.48936700 0.28280166
0.16778824 0.53519227 0.24369969
0.35846139 0.53942765 0.35848771
0.44389510 0.47254695 0.34626841
0.37353187 0.42116643 0.48275925
0.61177402 0.57712399 0.44778379
0.64528745 0.72706386 0.44197420
0.63768580 0.42231928 0.43690247
0.57129468 0.32159424 0.36516835
0.56698215 0.36632854 0.56116937
0.28079129 0.51963261 0.18333021
0.30678466 0.51211112 0.35495350
0.19174093 0.56227439 0.14942038
0.13220224 0.59537648 0.27328041
0.59925194 0.58614810 0.34141275
0.63080215 0.50101298 0.46519085
0.63972910 0.71542901 0.33190035
0.69199415 0.77145719 0.45536589
0.39184363 0.47404087 0.39723072
0.34484884 0.45946234 0.56915182
0.45561363 0.55665012 0.33498233
0.59145242 0.37128611 0.45434073
0.60174145 0.38567067 0.64687134
0.60578174 0.25793677 0.32717338
0.20310653 0.49894128 0.38273509
0.22280583 0.57774137 0.34745354
0.25600441 0.54265583 0.15361976
0.26075814 0.37265555 0.34249974
0.29789032 0.37671955 0.24998729
0.23951812 0.37971049 0.23178048
0.10987607 0.46212808 0.17606068
0.12068891 0.43845033 0.28823222
0.15816921 0.41485353 0.20260881
0.17282515 0.58503514 0.10682213
0.10397571 0.58169616 0.29866127
0.37444267 0.55923971 0.26922575
0.35882137 0.59756396 0.42150724
0.47332917 0.43173765 0.40380012
0.44612359 0.44198636 0.25413820
0.34189774 0.37075217 0.44575143
0.41346308 0.38788365 0.52257913
0.31316462 0.47616184 0.55815022
0.36034368 0.49069548 0.61281742
0.48724641 0.56456311 0.31201359
0.45022196 0.58404375 0.39224651
0.64659474 0.64249134 0.56045249
0.68820946 0.62710288 0.47772446
0.61334908 0.62381675 0.31132727
0.56236833 0.58209245 0.58492376
0.54241011 0.53472151 0.48996180
0.53870401 0.62415348 0.49056876
0.59528168 0.82661512 0.45780200
0.59832438 0.78213369 0.55999269
0.56417637 0.75205986 0.47220908
0.64720560 0.75205626 0.29211099
0.69212929 0.80429086 0.50330620
0.64820416 0.41727037 0.34000242
0.67667200 0.40099428 0.49152824
0.52977080 0.28939438 0.39959958
0.56346897 0.36450216 0.28619940
0.52907562 0.41488430 0.56899311
0.54975860 0.29689166 0.57197170
0.60781773 0.43487953 0.66331982
0.62933890 0.35629491 0.66131066
0.63038115 0.26893309 0.28287722
0.61493484 0.21923182 0.36646484
position of ions in cartesian coordinates (Angst):
6.43427610 10.53993220 4.85514015
7.98897960 7.92132240 4.15542270
4.09142370 9.10938580 3.38870205
19.58348820 12.81797420 7.31886975
16.77022830 11.62515880 7.66883355
17.89322580 15.51939040 7.30580460
8.04489060 9.78734000 4.24202490
5.03364720 10.70384540 3.65549535
10.75384170 10.78855300 5.37731565
13.31685300 9.45093900 5.19402615
11.20595610 8.42332860 7.24138875
18.35322060 11.54247980 6.71675685
19.35862350 14.54127720 6.62961300
19.13057400 8.44638560 6.55353705
17.13884040 6.43188480 5.47752525
17.00946450 7.32657080 8.41754055
8.42373870 10.39265220 2.74995315
9.20353980 10.24222240 5.32430250
5.75222790 11.24548780 2.24130570
3.96606720 11.90752960 4.09920615
17.97755820 11.72296200 5.12119125
18.92406450 10.02025960 6.97786275
19.19187300 14.30858020 4.97850525
20.75982450 15.42914380 6.83048835
11.75530890 9.48081740 5.95846080
10.34546520 9.18924680 8.53727730
13.66840890 11.13300240 5.02473495
17.74357260 7.42572220 6.81511095
18.05224350 7.71341340 9.70307010
18.17345220 5.15873540 4.90760070
6.09319590 9.97882560 5.74102635
6.68417490 11.55482740 5.21180310
7.68013230 10.85311660 2.30429640
7.82274420 7.45311100 5.13749610
8.93670960 7.53439100 3.74980935
7.18554360 7.59420980 3.47670720
3.29628210 9.24256160 2.64091020
3.62066730 8.76900660 4.32348330
4.74507630 8.29707060 3.03913215
5.18475450 11.70070280 1.60233195
3.11927130 11.63392320 4.47991905
11.23328010 11.18479420 4.03838625
10.76464110 11.95127920 6.32260860
14.19987510 8.63475300 6.05700180
13.38370770 8.83972720 3.81207300
10.25693220 7.41504340 6.68627145
12.40389240 7.75767300 7.83868695
9.39493860 9.52323680 8.37225330
10.81031040 9.81390960 9.19226130
14.61739230 11.29126220 4.68020385
13.50665880 11.68087500 5.88369765
19.39784220 12.84982680 8.40678735
20.64628380 12.54205760 7.16586690
18.40047240 12.47633500 4.66990905
16.87104990 11.64184900 8.77385640
16.27230330 10.69443020 7.34942700
16.16112030 12.48306960 7.35853140
17.85845040 16.53230240 6.86703000
17.94973140 15.64267380 8.39989035
16.92529110 15.04119720 7.08313620
19.41616800 15.04112520 4.38166485
20.76387870 16.08581720 7.54959300
19.44612480 8.34540740 5.10003630
20.30016000 8.01988560 7.37292360
15.89312400 5.78788760 5.99399370
16.90406910 7.29004320 4.29299100
15.87226860 8.29768600 8.53489665
16.49275800 5.93783320 8.57957550
18.23453190 8.69759060 9.94979730
18.88016700 7.12589820 9.91965990
18.91143450 5.37866180 4.24315830
18.44804520 4.38463640 5.49697260
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2392
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) : 0.1445946E+04 (-0.4421880E+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 = 14564.48257238
-Hartree energ DENC = -20083.43110860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87371107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04177116
eigenvalues EBANDS = -1104.87081668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.94608150 eV
energy without entropy = 1445.90431034 energy(sigma->0) = 1445.93215778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215863E+04 (-0.1139181E+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 = 14564.48257238
-Hartree energ DENC = -20083.43110860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87371107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05972842
eigenvalues EBANDS = -2320.75149934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.08335611 eV
energy without entropy = 230.02362768 energy(sigma->0) = 230.06344663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5942578E+03 (-0.5911184E+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 = 14564.48257238
-Hartree energ DENC = -20083.43110860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87371107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02481169
eigenvalues EBANDS = -2914.97442694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.17448822 eV
energy without entropy = -364.19929992 energy(sigma->0) = -364.18275879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6877923E+02 (-0.6852014E+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 = 14564.48257238
-Hartree energ DENC = -20083.43110860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87371107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02731228
eigenvalues EBANDS = -2983.75615608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.95371677 eV
energy without entropy = -432.98102905 energy(sigma->0) = -432.96282087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1560367E+01 (-0.1557601E+01)
number of electron 184.0000020 magnetization
augmentation part 8.2737875 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42595E+01
rms(prec ) = 0.44219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20083.43110860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87371107
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02760808
eigenvalues EBANDS = -2985.31681884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.51408373 eV
energy without entropy = -434.54169181 energy(sigma->0) = -434.52328643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581785E+02 (-0.1492987E+02)
number of electron 184.0000020 magnetization
augmentation part 6.3739352 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20512.00916079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14289286
PAW double counting = 10132.16991215 -9986.67405975
entropy T*S EENTRO = 0.03352536
eigenvalues EBANDS = -2531.08361945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.69623163 eV
energy without entropy = -388.72975700 energy(sigma->0) = -388.70740676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3460858E+01 (-0.1296729E+01)
number of electron 184.0000021 magnetization
augmentation part 6.0862123 magnetization
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10386E+01
rms(prec ) = 0.10639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20653.85806419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29325637
PAW double counting = 15034.12875309 -14889.34129576
entropy T*S EENTRO = 0.01862233
eigenvalues EBANDS = -2393.20092337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23537357 eV
energy without entropy = -385.25399590 energy(sigma->0) = -385.24158101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471919E+01 (-0.1889328E+00)
number of electron 184.0000020 magnetization
augmentation part 6.1790018 magnetization
Broyden mixing:
rms(total) = 0.42912E+00 rms(broyden)= 0.42906E+00
rms(prec ) = 0.44858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.2692 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20727.74052440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29754263
PAW double counting = 17264.29986653 -17119.72457214
entropy T*S EENTRO = 0.03870376
eigenvalues EBANDS = -2321.65874934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76345498 eV
energy without entropy = -383.80215874 energy(sigma->0) = -383.77635623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5389479E+00 (-0.1365547E+00)
number of electron 184.0000020 magnetization
augmentation part 6.1549700 magnetization
Broyden mixing:
rms(total) = 0.10352E+00 rms(broyden)= 0.10340E+00
rms(prec ) = 0.12353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
2.3259 1.0566 1.0566 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20810.93767299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41711845
PAW double counting = 18930.92683446 -18786.64762288
entropy T*S EENTRO = 0.01783603
eigenvalues EBANDS = -2241.72527817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22450711 eV
energy without entropy = -383.24234315 energy(sigma->0) = -383.23045246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6535998E-01 (-0.1095922E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1420770 magnetization
Broyden mixing:
rms(total) = 0.86459E-01 rms(broyden)= 0.86422E-01
rms(prec ) = 0.10331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
2.2761 1.2400 0.9242 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20830.80640932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99358122
PAW double counting = 19032.32341230 -18888.02488483
entropy T*S EENTRO = 0.03237604
eigenvalues EBANDS = -2222.40150052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15914713 eV
energy without entropy = -383.19152317 energy(sigma->0) = -383.16993914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3661911E-01 (-0.1246756E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1415160 magnetization
Broyden mixing:
rms(total) = 0.73746E-01 rms(broyden)= 0.73617E-01
rms(prec ) = 0.88427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.0330 1.9324 1.0700 1.0700 0.7505 0.7505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20845.12983122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20181147
PAW double counting = 19016.37063132 -18872.00589096
entropy T*S EENTRO = 0.04176689
eigenvalues EBANDS = -2208.32529349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12252802 eV
energy without entropy = -383.16429491 energy(sigma->0) = -383.13645032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2186230E-01 (-0.7935629E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1409894 magnetization
Broyden mixing:
rms(total) = 0.43639E-01 rms(broyden)= 0.43474E-01
rms(prec ) = 0.58279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
2.3550 2.3550 1.1207 1.1207 0.9215 0.6420 0.6420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20860.41170817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46368617
PAW double counting = 19005.05351727 -18860.64607532
entropy T*S EENTRO = 0.04621479
eigenvalues EBANDS = -2193.33057844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10066572 eV
energy without entropy = -383.14688052 energy(sigma->0) = -383.11607065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8296630E-02 (-0.1207294E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1356110 magnetization
Broyden mixing:
rms(total) = 0.67715E-01 rms(broyden)= 0.67542E-01
rms(prec ) = 0.78422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
2.5737 2.5737 1.1226 1.1226 0.9374 0.8077 0.8077 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20877.15847061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74770004
PAW double counting = 19003.39091448 -18858.94874057
entropy T*S EENTRO = 0.04352958
eigenvalues EBANDS = -2176.89157998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09236909 eV
energy without entropy = -383.13589868 energy(sigma->0) = -383.10687895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8246134E-02 (-0.3162762E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1356992 magnetization
Broyden mixing:
rms(total) = 0.28456E-01 rms(broyden)= 0.28400E-01
rms(prec ) = 0.36049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
2.7317 2.7317 1.1392 1.1392 0.9271 0.9271 0.9419 0.5440 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20888.41344159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91182338
PAW double counting = 18994.23343648 -18849.77355058
entropy T*S EENTRO = 0.04502015
eigenvalues EBANDS = -2165.81168877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08412296 eV
energy without entropy = -383.12914311 energy(sigma->0) = -383.09912967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5284262E-02 (-0.6248752E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1341582 magnetization
Broyden mixing:
rms(total) = 0.15977E-01 rms(broyden)= 0.15941E-01
rms(prec ) = 0.22552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
3.4140 2.5305 1.3006 1.3006 0.9013 0.9013 1.1339 0.9356 0.5771 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20897.46537065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00268439
PAW double counting = 18974.36132153 -18829.89044219
entropy T*S EENTRO = 0.04585736
eigenvalues EBANDS = -2156.86773562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08940722 eV
energy without entropy = -383.13526457 energy(sigma->0) = -383.10469300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1172514E-01 (-0.5600215E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1339554 magnetization
Broyden mixing:
rms(total) = 0.16700E-01 rms(broyden)= 0.16645E-01
rms(prec ) = 0.20554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
3.5877 2.4894 1.8259 0.9324 0.9324 1.2148 1.0790 1.0790 0.6384 0.6384
0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20908.82067873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09962261
PAW double counting = 18953.59522138 -18809.11620652
entropy T*S EENTRO = 0.04960673
eigenvalues EBANDS = -2145.63297580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10113236 eV
energy without entropy = -383.15073908 energy(sigma->0) = -383.11766793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7483455E-02 (-0.3317615E-03)
number of electron 184.0000020 magnetization
augmentation part 6.1342916 magnetization
Broyden mixing:
rms(total) = 0.11384E-01 rms(broyden)= 0.11359E-01
rms(prec ) = 0.14359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
3.7055 2.4949 1.9574 0.9469 0.9469 1.2114 1.0747 1.0747 0.5817 0.5817
0.5892 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20913.28258181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12546865
PAW double counting = 18952.01929855 -18807.54063596
entropy T*S EENTRO = 0.05166786
eigenvalues EBANDS = -2141.20611108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10861581 eV
energy without entropy = -383.16028367 energy(sigma->0) = -383.12583843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4416511E-02 (-0.3608007E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1338623 magnetization
Broyden mixing:
rms(total) = 0.89377E-02 rms(broyden)= 0.89261E-02
rms(prec ) = 0.11521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
3.9645 2.5185 2.0632 1.1003 1.1003 0.9065 0.9065 1.1084 1.1084 0.9833
0.6620 0.6620 0.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20915.34748937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13078466
PAW double counting = 18952.70025478 -18808.22091097
entropy T*S EENTRO = 0.05223547
eigenvalues EBANDS = -2139.15218486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11303232 eV
energy without entropy = -383.16526779 energy(sigma->0) = -383.13044415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4653431E-02 (-0.4875224E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1336802 magnetization
Broyden mixing:
rms(total) = 0.74176E-02 rms(broyden)= 0.74105E-02
rms(prec ) = 0.90966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
4.4563 2.5645 2.2559 1.1273 1.1273 1.3066 1.0861 1.0861 0.9489 0.9489
0.6674 0.6674 0.6613 0.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20917.55838453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13859399
PAW double counting = 18953.88729557 -18809.40626543
entropy T*S EENTRO = 0.05157234
eigenvalues EBANDS = -2136.95477567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11768575 eV
energy without entropy = -383.16925810 energy(sigma->0) = -383.13487653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4242140E-02 (-0.4990308E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1334928 magnetization
Broyden mixing:
rms(total) = 0.59863E-02 rms(broyden)= 0.59749E-02
rms(prec ) = 0.71105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
4.6516 2.3630 2.3630 1.5764 1.2494 1.2494 1.0645 1.0645 0.8655 0.8655
0.7667 0.7667 0.7587 0.6664 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20919.53731529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14504039
PAW double counting = 18954.27476124 -18809.79238061
entropy T*S EENTRO = 0.05105288
eigenvalues EBANDS = -2134.98736446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12192789 eV
energy without entropy = -383.17298077 energy(sigma->0) = -383.13894552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2783841E-02 (-0.3305533E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1336857 magnetization
Broyden mixing:
rms(total) = 0.43819E-02 rms(broyden)= 0.43725E-02
rms(prec ) = 0.56888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
5.9484 2.8755 2.1609 2.1609 0.9495 0.9495 1.1620 1.1620 1.0451 1.0451
0.8925 0.8925 0.6935 0.6935 0.6513 0.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20920.33633029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14722096
PAW double counting = 18955.68105996 -18811.19820200
entropy T*S EENTRO = 0.05173861
eigenvalues EBANDS = -2134.19447695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12471173 eV
energy without entropy = -383.17645034 energy(sigma->0) = -383.14195794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.5844581E-02 (-0.3611802E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1331545 magnetization
Broyden mixing:
rms(total) = 0.72403E-02 rms(broyden)= 0.72142E-02
rms(prec ) = 0.79197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4399
6.0182 2.8513 2.4135 1.5427 1.5427 1.1376 1.1376 1.1022 1.0064 1.0064
0.8855 0.8855 0.3800 0.6689 0.6689 0.6158 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20922.20604307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14595267
PAW double counting = 18957.78982010 -18813.30611087
entropy T*S EENTRO = 0.05045043
eigenvalues EBANDS = -2132.32890356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13055631 eV
energy without entropy = -383.18100675 energy(sigma->0) = -383.14737313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9051381E-03 (-0.8606866E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1333338 magnetization
Broyden mixing:
rms(total) = 0.18736E-02 rms(broyden)= 0.18555E-02
rms(prec ) = 0.24421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
6.7269 3.2514 2.2950 1.9553 1.1812 1.1812 1.2918 1.2918 0.9162 0.9162
0.9543 0.9543 0.9812 0.6727 0.6727 0.3801 0.6405 0.5707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20922.41022699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14619059
PAW double counting = 18957.75987821 -18813.27649141
entropy T*S EENTRO = 0.05115164
eigenvalues EBANDS = -2132.12624146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13146145 eV
energy without entropy = -383.18261309 energy(sigma->0) = -383.14851200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 270
total energy-change (2. order) :-0.3301876E-02 (-0.2293893E-04)
number of electron 184.0000020 magnetization
augmentation part 6.1333374 magnetization
Broyden mixing:
rms(total) = 0.18207E-02 rms(broyden)= 0.18162E-02
rms(prec ) = 0.20884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
7.0984 3.3190 2.4118 2.4118 1.4795 1.4795 1.1057 1.1057 1.1405 1.1405
0.8905 0.8905 1.0070 0.3801 0.6791 0.6791 0.6563 0.6563 0.5997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.05114651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14227703
PAW double counting = 18959.22273777 -18814.73928152
entropy T*S EENTRO = 0.05121399
eigenvalues EBANDS = -2131.48484206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13476333 eV
energy without entropy = -383.18597731 energy(sigma->0) = -383.15183466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1396522E-02 (-0.6636423E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1332834 magnetization
Broyden mixing:
rms(total) = 0.15715E-02 rms(broyden)= 0.15692E-02
rms(prec ) = 0.18065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5794
7.7154 3.8231 2.5096 2.5096 1.9020 1.1927 1.1927 1.1393 1.1094 1.1094
0.8893 0.8893 0.9510 0.9510 0.3801 0.6559 0.6559 0.6905 0.6905 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.23350047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14082752
PAW double counting = 18959.19690111 -18814.71299373
entropy T*S EENTRO = 0.05103139
eigenvalues EBANDS = -2131.30270364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13615985 eV
energy without entropy = -383.18719124 energy(sigma->0) = -383.15317031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9353707E-03 (-0.4406075E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1333289 magnetization
Broyden mixing:
rms(total) = 0.13306E-02 rms(broyden)= 0.13261E-02
rms(prec ) = 0.15015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
7.8507 4.1127 2.4967 2.4967 1.3027 1.3027 1.5195 1.5195 0.9606 0.9606
1.0634 1.0634 0.9079 0.9079 0.9006 0.3801 0.6491 0.6692 0.6692 0.6216
0.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.36440886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13935405
PAW double counting = 18958.98496592 -18814.50114139
entropy T*S EENTRO = 0.05127773
eigenvalues EBANDS = -2131.17142065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13709522 eV
energy without entropy = -383.18837295 energy(sigma->0) = -383.15418780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2286815E-03 (-0.1056607E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1332952 magnetization
Broyden mixing:
rms(total) = 0.90030E-03 rms(broyden)= 0.90010E-03
rms(prec ) = 0.10119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
8.0761 4.4758 2.5314 2.5314 1.6584 1.6584 1.1211 1.1211 1.1373 1.1373
1.0958 1.0958 0.8997 0.8997 0.3801 0.8678 0.7513 0.7513 0.7568 0.6619
0.6341 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.39512928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13889705
PAW double counting = 18959.23017996 -18814.74641394
entropy T*S EENTRO = 0.05119683
eigenvalues EBANDS = -2131.14033250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13732390 eV
energy without entropy = -383.18852074 energy(sigma->0) = -383.15438951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3594996E-03 (-0.1847127E-05)
number of electron 184.0000020 magnetization
augmentation part 6.1332166 magnetization
Broyden mixing:
rms(total) = 0.99082E-03 rms(broyden)= 0.98537E-03
rms(prec ) = 0.10985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5955
8.1838 4.9082 2.4634 2.4634 1.9039 1.9039 1.2464 1.2464 1.1530 1.1530
0.9743 0.9743 1.0040 1.0040 0.8800 0.8800 0.3801 0.7123 0.7123 0.6309
0.6309 0.6441 0.6441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.42228211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13829981
PAW double counting = 18959.50877773 -18815.02502419
entropy T*S EENTRO = 0.05100678
eigenvalues EBANDS = -2131.11273940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13768340 eV
energy without entropy = -383.18869018 energy(sigma->0) = -383.15468566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1491551E-03 (-0.6694192E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1332114 magnetization
Broyden mixing:
rms(total) = 0.77392E-03 rms(broyden)= 0.77377E-03
rms(prec ) = 0.83863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6263
8.2958 5.3144 2.6846 2.6846 2.0355 2.0355 1.3138 1.3138 0.9755 0.9755
1.1474 1.1474 1.1013 0.9057 0.9057 0.9398 0.7779 0.7779 0.3801 0.6462
0.6462 0.6451 0.6909 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.43232659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13803030
PAW double counting = 18959.47711009 -18814.99341192
entropy T*S EENTRO = 0.05106196
eigenvalues EBANDS = -2131.10257436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13783256 eV
energy without entropy = -383.18889452 energy(sigma->0) = -383.15485321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1003635E-03 (-0.4781381E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1332373 magnetization
Broyden mixing:
rms(total) = 0.26087E-03 rms(broyden)= 0.25723E-03
rms(prec ) = 0.29122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
8.4399 5.7100 3.0260 2.7153 2.0083 2.0083 1.3252 1.3252 1.2744 0.9788
0.9788 1.1563 1.1563 0.9638 0.9638 0.8227 0.8227 0.8757 0.8757 0.3801
0.7044 0.7044 0.6421 0.6421 0.6421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.43795744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13766620
PAW double counting = 18959.23720895 -18814.75346152
entropy T*S EENTRO = 0.05111696
eigenvalues EBANDS = -2131.09678405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13793292 eV
energy without entropy = -383.18904988 energy(sigma->0) = -383.15497191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4697350E-04 (-0.2024569E-06)
number of electron 184.0000020 magnetization
augmentation part 6.1332412 magnetization
Broyden mixing:
rms(total) = 0.14153E-03 rms(broyden)= 0.14103E-03
rms(prec ) = 0.16582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
8.5578 5.9346 3.2492 2.6948 1.9849 1.9849 1.3043 1.3043 1.3878 1.3878
0.9772 0.9772 1.1167 1.1167 0.9105 0.9105 0.8153 0.8153 1.0151 0.3801
0.8548 0.6431 0.6431 0.7010 0.7010 0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.45099945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13771700
PAW double counting = 18959.12435715 -18814.64059852
entropy T*S EENTRO = 0.05112680
eigenvalues EBANDS = -2131.08386086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13797989 eV
energy without entropy = -383.18910670 energy(sigma->0) = -383.15502216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2303563E-04 (-0.7925889E-07)
number of electron 184.0000020 magnetization
augmentation part 6.1332489 magnetization
Broyden mixing:
rms(total) = 0.13519E-03 rms(broyden)= 0.13488E-03
rms(prec ) = 0.15611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6845
8.6867 6.1543 3.4104 2.4559 2.3705 2.3705 1.3067 1.3067 1.4815 1.4404
1.4404 0.9827 0.9827 1.1224 1.1224 0.9027 0.9027 0.8065 0.8065 0.9427
0.3801 0.7611 0.6448 0.7069 0.7069 0.6430 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.45971213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13769790
PAW double counting = 18959.03427965 -18814.55053019
entropy T*S EENTRO = 0.05113804
eigenvalues EBANDS = -2131.07515417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13800293 eV
energy without entropy = -383.18914097 energy(sigma->0) = -383.15504894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2317782E-04 (-0.6626062E-07)
number of electron 184.0000020 magnetization
augmentation part 6.1332472 magnetization
Broyden mixing:
rms(total) = 0.89351E-04 rms(broyden)= 0.88693E-04
rms(prec ) = 0.99080E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
8.7947 6.5337 3.9030 2.6311 2.6311 2.1711 1.3095 1.3095 1.5056 1.4358
1.4358 0.9863 0.9863 1.1450 1.1450 1.0564 0.9149 0.9149 0.8049 0.8049
0.3801 0.8755 0.8755 0.7029 0.7029 0.6445 0.6433 0.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.47373055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13791903
PAW double counting = 18959.05958189 -18814.57588072
entropy T*S EENTRO = 0.05112170
eigenvalues EBANDS = -2131.06131544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13802611 eV
energy without entropy = -383.18914781 energy(sigma->0) = -383.15506668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1022589E-04 (-0.4666836E-07)
number of electron 184.0000020 magnetization
augmentation part 6.1332437 magnetization
Broyden mixing:
rms(total) = 0.41877E-04 rms(broyden)= 0.41755E-04
rms(prec ) = 0.46972E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
8.8030 6.7062 4.0954 2.6157 2.6157 1.9835 1.9835 1.5369 1.5369 1.3157
1.3157 1.3507 0.9862 0.9862 1.0878 1.0878 0.9073 0.9073 0.8035 0.8035
0.3801 0.9334 0.7959 0.7959 0.6431 0.6431 0.6442 0.7057 0.7057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.47618562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13794174
PAW double counting = 18959.06897391 -18814.58528015
entropy T*S EENTRO = 0.05112220
eigenvalues EBANDS = -2131.05888639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13803633 eV
energy without entropy = -383.18915853 energy(sigma->0) = -383.15507707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3952342E-05 (-0.2068439E-07)
number of electron 184.0000020 magnetization
augmentation part 6.1332437 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14564.48257238
-Hartree energ DENC = -20923.47492750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13789617
PAW double counting = 18959.07797321 -18814.59426039
entropy T*S EENTRO = 0.05112915
eigenvalues EBANDS = -2131.06012890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13804029 eV
energy without entropy = -383.18916943 energy(sigma->0) = -383.15508334
--------------------------------------------------------------------------------------------------------
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 -57.5148 2 -57.4002 3 -57.9328 4 -57.7152 5 -57.4885
6 -58.0386 7 -93.0230 8 -93.4568 9 -93.0034 10 -92.7748
11 -92.8027 12 -93.1308 13 -93.6282 14 -93.1210 15 -92.9010
16 -92.7553 17 -79.3640 18 -79.6889 19 -80.3829 20 -80.1900
21 -79.6337 22 -79.7816 23 -80.4572 24 -80.2765 25 -71.9770
26 -72.2455 27 -72.2025 28 -71.9459 29 -72.2114 30 -72.3617
31 -41.6766 32 -41.5692 33 -43.4079 34 -41.1848 35 -41.1473
36 -41.2481 37 -41.7477 38 -41.7846 39 -41.7082 40 -44.7350
41 -44.6554 42 -39.7109 43 -39.8149 44 -39.7660 45 -39.7191
46 -39.6947 47 -39.7921 48 -42.8787 49 -42.9370 50 -42.8356
51 -42.8554 52 -41.8402 53 -41.6837 54 -43.7424 55 -41.3102
56 -41.2989 57 -41.3784 58 -41.7798 59 -41.8121 60 -41.7474
61 -44.7815 62 -44.6655 63 -39.9235 64 -39.7990 65 -39.8914
66 -39.9546 67 -39.6430 68 -39.7961 69 -42.8314 70 -42.7657
71 -43.0548 72 -43.1424
E-fermi : -5.2043 XC(G=0): -1.0310 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0086 2.00000
2 -24.9591 2.00000
3 -24.4754 2.00000
4 -24.4105 2.00000
5 -24.2282 2.00000
6 -24.0617 2.00000
7 -23.6913 2.00000
8 -23.5374 2.00000
9 -20.6310 2.00000
10 -20.5171 2.00000
11 -20.3247 2.00000
12 -20.3117 2.00000
13 -19.5145 2.00000
14 -19.4847 2.00000
15 -17.2817 2.00000
16 -17.2090 2.00000
17 -16.8119 2.00000
18 -16.6785 2.00000
19 -16.3669 2.00000
20 -16.2516 2.00000
21 -13.6928 2.00000
22 -13.5545 2.00000
23 -13.3787 2.00000
24 -13.1892 2.00000
25 -12.8322 2.00000
26 -12.7519 2.00000
27 -12.5258 2.00000
28 -12.4477 2.00000
29 -12.3380 2.00000
30 -12.1046 2.00000
31 -11.7994 2.00000
32 -11.5888 2.00000
33 -11.4684 2.00000
34 -11.3049 2.00000
35 -11.2633 2.00000
36 -11.2491 2.00000
37 -10.5418 2.00000
38 -10.5030 2.00000
39 -10.2716 2.00000
40 -10.1634 2.00000
41 -10.0151 2.00000
42 -9.9040 2.00000
43 -9.8083 2.00000
44 -9.7538 2.00000
45 -9.6666 2.00000
46 -9.6034 2.00000
47 -9.5375 2.00000
48 -9.4806 2.00000
49 -9.3766 2.00000
50 -9.3429 2.00000
51 -9.2543 2.00000
52 -9.1783 2.00000
53 -9.0854 2.00000
54 -9.0421 2.00000
55 -9.0270 2.00000
56 -8.9203 2.00000
57 -8.7657 2.00000
58 -8.7020 2.00000
59 -8.6254 2.00000
60 -8.6131 2.00000
61 -8.5182 2.00000
62 -8.4201 2.00000
63 -8.2100 2.00000
64 -8.1900 2.00000
65 -8.0980 2.00000
66 -8.0397 2.00000
67 -7.8950 2.00000
68 -7.8719 2.00000
69 -7.8601 2.00000
70 -7.7576 2.00000
71 -7.5770 2.00000
72 -7.5329 2.00000
73 -7.4511 2.00000
74 -7.3414 2.00000
75 -7.2086 2.00000
76 -7.1703 2.00000
77 -7.1476 2.00000
78 -6.9961 2.00000
79 -6.9158 2.00000
80 -6.8413 2.00000
81 -6.7798 2.00000
82 -6.6998 2.00000
83 -6.6251 2.00000
84 -6.5411 2.00000
85 -6.1095 2.00000
86 -6.0130 2.00000
87 -5.9193 2.00001
88 -5.7836 2.00033
89 -5.4672 2.06873
90 -5.4147 2.05939
91 -5.3628 1.97596
92 -5.3377 1.89558
93 -0.8363 -0.00000
94 -0.7383 -0.00000
95 -0.4041 -0.00000
96 -0.3306 -0.00000
97 -0.2188 -0.00000
98 -0.1268 -0.00000
99 -0.0717 -0.00000
100 -0.0127 -0.00000
101 0.1536 0.00000
102 0.2115 0.00000
103 0.2435 0.00000
104 0.3225 0.00000
105 0.3820 0.00000
106 0.3930 0.00000
107 0.5152 0.00000
108 0.5183 0.00000
109 0.5449 0.00000
110 0.5966 0.00000
111 0.6032 0.00000
112 0.6748 0.00000
113 0.6889 0.00000
114 0.7017 0.00000
115 0.7513 0.00000
116 0.7892 0.00000
117 0.7906 0.00000
118 0.8237 0.00000
119 0.8524 0.00000
120 0.8739 0.00000
121 0.8939 0.00000
122 0.9164 0.00000
123 0.9580 0.00000
124 1.0328 0.00000
125 1.0535 0.00000
126 1.0790 0.00000
127 1.0935 0.00000
128 1.1090 0.00000
129 1.1506 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.014 -0.003 8.434 -0.002 0.005 -18.637 0.003
0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.306 -3.104 0.100 0.198 -0.037 0.015 0.031 -0.006
-3.104 1.347 -0.075 -0.158 0.035 -0.008 -0.018 0.004
0.100 -0.075 1.592 -0.001 -0.007 0.138 -0.003 0.005
0.198 -0.158 -0.001 1.592 0.006 -0.003 0.132 -0.001
-0.037 0.035 -0.007 0.006 1.614 0.005 -0.001 0.125
0.015 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4823.27749 4164.53369 5576.65880 615.98658 -485.21057 1251.77155
Hartree 6805.61661 6287.20594 7830.65395 543.05814 -415.21449 1226.52681
E(xc) -723.64667 -724.05726 -723.95615 0.13515 -0.25098 -0.22408
Local -13613.58853-12442.63942-15381.18766 -1156.81461 880.81245 -2484.55354
n-local -64.98680 -61.07985 -63.04615 -0.58076 0.24295 -0.96496
augment 10.77237 10.24363 9.89753 -0.26722 1.42192 0.00862
Kinetic 2741.73665 2740.83219 2726.34347 -0.01745 16.21432 8.36394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0561301 -12.1983306 -11.8734698 1.4998401 -1.9843883 0.9283325
in kB -1.4341499 -2.1715432 -2.1137116 0.2670011 -0.3532602 0.1652615
external PRESSURE = -1.9064682 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 -.999E+02 0.306E+02 0.101E+03 -.104E+01 0.134E+01 0.337E+01 0.679E-04 -.100E-04 0.301E-04
0.595E+02 0.184E+03 0.249E+02 -.591E+02 -.181E+03 -.245E+02 -.370E+00 -.301E+01 -.394E+00 0.953E-04 0.161E-04 0.159E-04
0.155E+03 0.113E+03 0.262E+02 -.153E+03 -.110E+03 -.260E+02 -.185E+01 -.255E+01 -.201E+00 0.344E-04 0.171E-04 0.908E-05
-.150E+03 -.262E+02 -.925E+02 0.148E+03 0.260E+02 0.896E+02 0.182E+01 0.395E+00 0.287E+01 -.170E-04 0.644E-04 -.342E-04
0.740E+02 -.601E+02 -.117E+03 -.713E+02 0.603E+02 0.116E+03 -.283E+01 -.250E+00 0.110E+01 -.145E-03 0.136E-03 -.108E-03
0.535E+02 -.147E+03 -.610E+02 -.513E+02 0.145E+03 0.597E+02 -.212E+01 0.175E+01 0.132E+01 -.326E-04 -.466E-04 0.307E-04
0.857E+02 0.564E+02 0.750E+00 -.881E+02 -.581E+02 -.196E+01 0.225E+01 0.161E+01 0.117E+01 0.106E-03 -.991E-05 0.949E-05
0.118E+03 0.227E+02 -.178E+02 -.118E+03 -.255E+02 0.197E+02 -.105E+00 0.292E+01 -.198E+01 0.491E-04 -.168E-05 0.278E-04
-.154E+02 -.161E+03 0.174E+02 0.167E+02 0.163E+03 -.196E+02 -.151E+01 -.183E+01 0.221E+01 0.201E-03 -.337E-04 -.209E-04
-.627E+02 0.105E+03 0.797E+02 0.641E+02 -.105E+03 -.788E+02 -.168E+01 -.484E+00 -.894E+00 -.777E-04 0.232E-03 -.222E-04
0.147E+02 0.162E+03 -.822E+02 -.150E+02 -.165E+03 0.834E+02 0.151E+00 0.226E+01 -.102E+01 0.195E-04 0.113E-03 -.128E-03
-.597E+02 -.516E+02 -.488E+02 0.572E+02 0.543E+02 0.503E+02 0.259E+01 -.283E+01 -.137E+01 -.330E-04 0.115E-03 -.864E-04
-.417E+02 -.882E+02 -.543E+02 0.403E+02 0.879E+02 0.567E+02 0.137E+01 0.441E+00 -.240E+01 -.464E-04 -.382E-04 0.837E-05
-.203E+03 0.106E+03 0.533E+02 0.205E+03 -.108E+03 -.549E+02 -.242E+01 0.210E+01 0.166E+01 0.201E-03 0.587E-04 -.380E-03
0.493E+02 0.985E+02 0.874E+02 -.513E+02 -.990E+02 -.891E+02 0.220E+01 0.353E+00 0.212E+01 0.114E-03 -.441E-03 -.351E-03
0.723E+02 0.115E+03 -.969E+02 -.737E+02 -.115E+03 0.992E+02 0.929E+00 0.614E-01 -.270E+01 -.612E-03 -.146E-03 -.662E-03
-.785E+02 -.515E+02 0.268E+03 0.114E+03 0.454E+02 -.280E+03 -.352E+02 0.620E+01 0.116E+02 0.153E-03 -.452E-04 0.587E-04
0.872E+02 -.659E+02 -.113E+03 -.951E+02 0.644E+02 0.131E+03 0.776E+01 0.150E+01 -.185E+02 0.259E-03 -.283E-04 0.185E-04
0.665E+02 -.116E+03 0.243E+03 -.322E+02 0.108E+03 -.241E+03 -.342E+02 0.813E+01 -.144E+01 0.851E-04 -.632E-04 -.206E-05
0.237E+03 -.227E+03 -.566E+02 -.222E+03 0.261E+03 0.492E+02 -.157E+02 -.338E+02 0.730E+01 0.601E-04 -.424E-04 0.794E-04
0.824E+01 0.730E+01 0.273E+03 -.319E+02 -.329E+02 -.286E+03 0.236E+02 0.255E+02 0.125E+02 -.793E-04 0.416E-04 -.492E-04
-.227E+03 0.504E+02 -.682E+02 0.234E+03 -.489E+02 0.813E+02 -.706E+01 -.147E+01 -.131E+02 0.915E-04 0.287E-03 -.378E-03
-.814E+02 -.112E+03 0.253E+03 0.705E+02 0.787E+02 -.258E+03 0.110E+02 0.328E+02 0.469E+01 -.275E-04 -.312E-04 -.191E-04
-.304E+03 -.183E+03 -.168E+02 0.330E+03 0.173E+03 -.868E+01 -.260E+02 0.109E+02 0.256E+02 -.137E-03 -.103E-03 0.368E-04
-.474E+01 0.648E+02 -.182E+02 0.425E+01 -.665E+02 0.192E+02 0.465E+00 0.165E+01 -.112E+01 0.137E-03 0.141E-03 -.740E-04
0.939E+02 0.419E+02 -.205E+03 -.925E+02 -.575E+02 0.208E+03 -.148E+01 0.157E+02 -.342E+01 0.244E-04 0.638E-04 -.140E-03
-.125E+02 -.139E+03 0.105E+03 -.245E+01 0.141E+03 -.119E+03 0.155E+02 -.194E+01 0.146E+02 -.376E-03 -.856E-05 -.185E-03
-.407E+02 0.125E+03 0.530E+01 0.393E+02 -.126E+03 -.523E+01 0.125E+01 0.306E+00 -.243E+00 -.793E-04 -.144E-03 -.802E-03
-.726E+02 0.808E+02 -.212E+03 0.608E+02 -.859E+02 0.218E+03 0.129E+02 0.520E+01 -.514E+01 0.256E-03 0.108E-03 -.270E-03
-.717E+02 0.180E+03 0.998E+02 0.577E+02 -.181E+03 -.105E+03 0.139E+02 0.737E+00 0.553E+01 -.784E-04 -.133E-03 -.148E-03
0.444E+02 0.272E+02 -.725E+02 -.460E+02 -.298E+02 0.768E+02 0.159E+01 0.264E+01 -.427E+01 0.118E-04 0.450E-05 0.108E-04
0.928E+01 -.744E+02 -.420E+02 -.809E+01 0.793E+02 0.438E+02 -.120E+01 -.484E+01 -.176E+01 0.126E-04 -.990E-05 0.101E-04
0.450E+02 -.509E+02 0.766E+02 -.508E+02 0.546E+02 -.804E+02 0.594E+01 -.378E+01 0.381E+01 0.325E-04 -.143E-04 0.814E-05
0.276E+02 0.636E+02 -.495E+02 -.283E+02 -.659E+02 0.543E+02 0.776E+00 0.233E+01 -.479E+01 0.252E-04 0.747E-05 -.839E-05
-.352E+02 0.607E+02 0.336E+02 0.399E+02 -.626E+02 -.356E+02 -.463E+01 0.192E+01 0.199E+01 0.957E-05 0.624E-05 0.134E-04
0.501E+02 0.581E+02 0.414E+02 -.539E+02 -.598E+02 -.447E+02 0.385E+01 0.164E+01 0.330E+01 0.299E-04 0.117E-05 0.732E-05
0.723E+02 0.140E+02 0.471E+02 -.762E+02 -.134E+02 -.508E+02 0.390E+01 -.599E+00 0.367E+01 -.187E-05 0.378E-05 -.108E-04
0.574E+02 0.402E+02 -.477E+02 -.597E+02 -.420E+02 0.522E+02 0.230E+01 0.173E+01 -.452E+01 0.389E-06 0.264E-05 0.200E-04
0.402E+01 0.683E+02 0.275E+02 -.813E+00 -.723E+02 -.293E+02 -.317E+01 0.402E+01 0.173E+01 0.160E-04 -.418E-05 -.563E-05
0.662E+02 -.602E+02 0.925E+02 -.710E+02 0.642E+02 -.983E+02 0.473E+01 -.399E+01 0.563E+01 0.102E-04 -.618E-05 -.967E-05
0.114E+03 0.296E+01 -.447E+02 -.121E+03 -.507E+01 0.480E+02 0.736E+01 0.211E+01 -.330E+01 -.889E-06 -.403E-05 0.202E-04
-.785E+01 -.354E+02 0.500E+02 0.883E+01 0.364E+02 -.531E+02 -.111E+01 -.902E+00 0.295E+01 0.413E-04 -.185E-04 0.469E-04
0.882E+01 -.626E+02 -.296E+02 -.878E+01 0.649E+02 0.315E+02 0.624E-02 -.237E+01 -.191E+01 0.299E-04 -.341E-04 -.183E-04
-.157E+02 0.339E+02 -.103E+02 0.178E+02 -.358E+02 0.123E+02 -.185E+01 0.172E+01 -.183E+01 -.697E-04 0.388E-04 -.444E-04
-.638E+01 0.303E+02 0.535E+02 0.641E+01 -.313E+02 -.560E+02 -.139E+00 0.121E+01 0.272E+01 -.230E-04 0.412E-04 0.568E-04
0.269E+02 0.604E+02 -.345E+01 -.288E+02 -.625E+02 0.232E+01 0.195E+01 0.209E+01 0.114E+01 0.197E-04 0.234E-04 -.154E-04
-.169E+02 0.427E+02 -.323E+02 0.193E+02 -.440E+02 0.335E+02 -.246E+01 0.140E+01 -.126E+01 -.239E-04 0.315E-04 -.506E-04
0.859E+02 -.192E+02 -.269E+02 -.924E+02 0.214E+02 0.257E+02 0.666E+01 -.225E+01 0.110E+01 0.154E-04 0.761E-05 -.121E-04
-.179E+02 -.444E+02 -.785E+02 0.213E+02 0.487E+02 0.832E+02 -.326E+01 -.433E+01 -.471E+01 -.650E-05 0.107E-04 -.302E-04
-.587E+02 -.291E+02 0.469E+02 0.653E+02 0.306E+02 -.495E+02 -.654E+01 -.112E+01 0.249E+01 -.181E-03 -.264E-04 0.439E-04
0.108E+02 -.678E+02 -.533E+02 -.117E+02 0.713E+02 0.586E+02 0.119E+01 -.372E+01 -.563E+01 -.144E-04 -.935E-04 -.137E-03
-.217E+02 -.116E+02 -.847E+02 0.210E+02 0.118E+02 0.900E+02 0.864E+00 -.110E+00 -.518E+01 -.386E-05 0.261E-04 -.108E-04
-.957E+02 0.128E+02 -.733E+01 0.100E+03 -.141E+02 0.662E+01 -.504E+01 0.132E+01 0.680E+00 -.108E-04 0.107E-04 -.102E-04
-.385E+02 -.577E+02 0.839E+02 0.420E+02 0.642E+02 -.879E+02 -.345E+01 -.632E+01 0.397E+01 -.538E-05 0.706E-05 -.115E-04
0.637E+01 -.143E+02 -.842E+02 -.596E+01 0.143E+02 0.890E+02 -.420E+00 -.905E-01 -.522E+01 -.345E-04 0.532E-04 -.117E-04
0.400E+02 0.320E+02 -.675E+01 -.427E+02 -.364E+02 0.546E+01 0.242E+01 0.455E+01 0.155E+01 -.570E-04 0.398E-04 -.420E-04
0.481E+02 -.587E+02 -.665E+01 -.512E+02 0.629E+02 0.513E+01 0.302E+01 -.421E+01 0.153E+01 -.348E-04 0.884E-05 -.141E-04
0.119E+02 -.816E+02 0.139E+02 -.121E+02 0.864E+02 -.160E+02 0.235E+00 -.489E+01 0.209E+01 -.816E-05 -.175E-04 0.749E-05
0.434E+01 -.361E+02 -.729E+02 -.412E+01 0.367E+02 0.782E+02 -.200E+00 -.621E+00 -.530E+01 -.814E-05 -.695E-05 0.188E-04
0.621E+02 -.147E+02 0.252E-01 -.668E+02 0.123E+02 -.111E+01 0.475E+01 0.228E+01 0.107E+01 -.119E-04 -.107E-04 0.501E-05
-.337E+02 -.865E+02 0.894E+02 0.356E+02 0.926E+02 -.946E+02 -.190E+01 -.610E+01 0.526E+01 -.493E-05 -.470E-05 -.172E-04
-.365E+02 -.866E+02 -.744E+02 0.368E+02 0.920E+02 0.802E+02 -.274E+00 -.556E+01 -.596E+01 -.141E-04 -.397E-05 0.263E-04
-.461E+02 0.149E+02 0.522E+02 0.468E+02 -.150E+02 -.553E+02 -.664E+00 0.159E+00 0.301E+01 0.215E-04 -.175E-04 -.334E-04
-.716E+02 0.271E+02 -.188E+02 0.740E+02 -.281E+02 0.205E+02 -.243E+01 0.852E+00 -.171E+01 0.770E-04 -.240E-05 -.861E-04
0.360E+02 0.446E+02 -.368E+00 -.386E+02 -.459E+02 0.135E+01 0.259E+01 0.135E+01 -.103E+01 0.186E-05 -.331E-04 -.666E-04
0.548E+01 0.980E+00 0.527E+02 -.605E+01 0.919E+00 -.553E+02 0.522E+00 -.183E+01 0.253E+01 -.138E-05 -.500E-04 -.476E-05
0.357E+02 -.183E+01 -.283E+02 -.379E+02 0.370E+01 0.285E+02 0.232E+01 -.194E+01 -.253E+00 -.147E-03 0.512E-04 -.861E-04
0.173E+02 0.579E+02 -.248E+02 -.184E+02 -.609E+02 0.251E+02 0.112E+01 0.286E+01 -.365E+00 -.888E-04 -.101E-03 -.864E-04
-.274E+02 -.560E+02 -.565E+02 0.285E+02 0.620E+02 0.581E+02 -.115E+01 -.656E+01 -.172E+01 0.802E-04 0.417E-03 0.858E-04
-.752E+02 0.564E+02 -.455E+02 0.798E+02 -.597E+02 0.468E+02 -.531E+01 0.384E+01 -.148E+01 0.350E-03 -.232E-03 0.591E-04
-.704E+02 0.117E+02 0.650E+02 0.756E+02 -.101E+02 -.698E+02 -.516E+01 -.153E+01 0.478E+01 -.163E-03 -.585E-04 0.149E-03
-.344E+02 0.849E+02 -.313E+02 0.364E+02 -.908E+02 0.358E+02 -.193E+01 0.568E+01 -.422E+01 -.670E-04 0.166E-03 -.157E-03
-----------------------------------------------------------------------------------------------
0.301E+02 -.517E+02 -.344E+02 0.782E-13 0.256E-12 -.639E-12 -.300E+02 0.517E+02 0.343E+02 0.186E-04 0.277E-03 -.393E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.43428 10.53993 4.85514 0.043292 -0.010267 0.047243
7.98898 7.92132 4.15542 -0.000142 0.000210 -0.001606
4.09142 9.10939 3.38870 -0.027461 0.001875 -0.008053
19.58349 12.81797 7.31887 -0.045540 0.182529 0.000432
16.77023 11.62516 7.66883 -0.120991 -0.028182 0.210020
17.89323 15.51939 7.30580 0.061191 -0.017910 0.024443
8.04489 9.78734 4.24202 -0.132384 -0.074962 -0.045440
5.03365 10.70385 3.65550 -0.030147 0.049346 -0.041921
10.75384 10.78855 5.37732 -0.187897 -0.098834 0.053855
13.31685 9.45094 5.19403 -0.242660 -0.211408 -0.046504
11.20596 8.42333 7.24139 -0.096477 -0.033953 0.211060
18.35322 11.54248 6.71676 0.099520 -0.161674 0.105996
19.35862 14.54128 6.62961 0.007459 0.117818 -0.032670
19.13057 8.44639 6.55354 0.007974 -0.039984 0.073704
17.13884 6.43188 5.47753 0.230133 -0.070248 0.362117
17.00946 7.32657 8.41754 -0.390682 0.082493 -0.377084
8.42374 10.39265 2.74995 -0.072301 0.093381 -0.024003
9.20354 10.24222 5.32430 -0.132263 -0.002622 0.036383
5.75223 11.24549 2.24131 0.047526 -0.056180 0.101522
3.96607 11.90753 4.09921 0.032692 -0.007663 -0.056208
17.97756 11.72296 5.12119 0.000051 -0.112124 -0.204809
18.92406 10.02026 6.97786 0.081420 -0.030355 -0.029170
19.19187 14.30858 4.97851 0.081384 -0.024587 -0.016346
20.75982 15.42914 6.83049 -0.089442 0.173592 0.138275
11.75531 9.48082 5.95846 -0.021630 -0.020960 -0.069806
10.34547 9.18925 8.53728 -0.114707 0.064533 -0.154998
13.66841 11.13300 5.02473 0.540789 0.128000 0.338505
17.74357 7.42572 6.81511 -0.055244 -0.077999 -0.168246
18.05224 7.71341 9.70307 1.080701 0.123117 0.711221
18.17345 5.15874 4.90760 -0.146405 0.372440 -0.137051
6.09320 9.97883 5.74103 -0.023736 -0.022331 0.020189
6.68417 11.55483 5.21180 -0.011211 0.014630 -0.018054
7.68013 10.85312 2.30430 0.064107 -0.061706 0.040511
7.82274 7.45311 5.13750 0.013881 0.024403 -0.009286
8.93671 7.53439 3.74981 -0.006147 0.003396 0.022011
7.18554 7.59421 3.47671 0.006735 -0.010833 0.009796
3.29628 9.24256 2.64091 -0.041019 -0.010354 -0.033572
3.62067 8.76901 4.32348 -0.024462 -0.014710 0.030754
4.74508 8.29707 3.03913 0.036594 0.018995 -0.010767
5.18475 11.70070 1.60233 -0.053952 0.050627 -0.073217
3.11927 11.63392 4.47992 -0.066658 -0.004735 0.023050
11.23328 11.18479 4.03839 -0.132642 0.059251 -0.155742
10.76464 11.95128 6.32261 0.040556 -0.056257 -0.046195
14.19988 8.63475 6.05700 0.251694 -0.173185 0.177705
13.38371 8.83973 3.81207 -0.111008 0.149313 0.217016
10.25693 7.41504 6.68627 0.007684 -0.004632 0.008360
12.40389 7.75767 7.83869 -0.027452 0.058000 -0.095740
9.39494 9.52324 8.37225 0.077470 -0.088302 -0.025182
10.81031 9.81391 9.19226 0.115506 -0.034027 -0.016590
14.61739 11.29126 4.68020 0.017822 0.425290 -0.073774
13.50666 11.68087 5.88370 0.303522 -0.169936 -0.339274
19.39784 12.84983 8.40679 0.193939 0.077726 0.058104
20.64628 12.54206 7.16587 -0.261283 -0.038502 -0.030006
18.40047 12.47634 4.66991 0.044812 0.163851 -0.011431
16.87105 11.64185 8.77386 -0.011497 -0.125425 -0.369223
16.27230 10.69443 7.34943 -0.334288 0.102300 0.259037
16.16112 12.48307 7.35853 -0.125159 0.025342 0.013214
17.85845 16.53230 6.86703 0.058284 -0.100242 -0.009773
17.94973 15.64267 8.39989 0.020309 -0.031469 -0.014150
16.92529 15.04120 7.08314 0.103684 -0.049541 -0.012450
19.41617 15.04113 4.38166 -0.015565 -0.012323 0.081974
20.76388 16.08582 7.54959 0.020993 -0.115084 -0.172010
19.44612 8.34541 5.10004 0.050492 -0.021447 -0.080944
20.30016 8.01989 7.37292 0.008837 -0.117662 -0.029621
15.89312 5.78789 5.99399 0.038540 0.066969 -0.047964
16.90407 7.29004 4.29299 -0.042949 0.067706 -0.100184
15.87227 8.29769 8.53490 0.075768 -0.057916 -0.050509
16.49276 5.93783 8.57958 0.051214 -0.049705 -0.001370
18.23453 8.69759 9.94980 -0.098699 -0.578844 -0.145743
18.88017 7.12590 9.91966 -0.656716 0.512290 -0.169862
18.91143 5.37866 4.24316 0.007487 0.016228 -0.025151
18.44805 4.38464 5.49697 0.026756 -0.196569 0.205203
-----------------------------------------------------------------------------------
total drift: 0.039064 -0.027736 -0.008068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1380402866 eV
energy without entropy= -383.1891694327 energy(sigma->0) = -383.15508334
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.183
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.671 1.491 0.013 2.175
5 0.672 1.509 0.017 2.198
6 0.671 1.497 0.017 2.184
7 0.668 0.963 0.335 1.966
8 0.673 0.961 0.319 1.953
9 0.680 0.969 0.271 1.921
10 0.684 0.991 0.239 1.914
11 0.678 0.977 0.233 1.888
12 0.668 0.973 0.344 1.985
13 0.671 0.950 0.312 1.934
14 0.673 0.964 0.275 1.911
15 0.678 0.972 0.228 1.878
16 0.680 0.985 0.242 1.907
17 1.243 2.949 0.010 4.202
18 1.237 2.974 0.005 4.216
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.243 2.956 0.010 4.209
22 1.234 2.979 0.004 4.218
23 1.241 2.952 0.010 4.203
24 1.246 2.939 0.010 4.195
25 0.973 2.201 0.006 3.180
26 0.965 2.227 0.014 3.206
27 0.975 2.214 0.015 3.204
28 0.975 2.184 0.006 3.164
29 0.960 2.232 0.013 3.205
30 0.964 2.233 0.014 3.211
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 0.154
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 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.154 0.001 0.000 0.154
45 0.149 0.001 0.000 0.150
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.158 0.004 0.000 0.162
52 0.159 0.002 0.000 0.162
53 0.157 0.002 0.000 0.159
54 0.150 0.006 0.000 0.156
55 0.160 0.002 0.000 0.162
56 0.160 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 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 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.157 0.004 0.000 0.161
70 0.156 0.004 0.000 0.160
71 0.161 0.004 0.000 0.165
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.11 55.75 3.04 91.90
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 693.859
User time (sec): 611.822
System time (sec): 82.037
Elapsed time (sec): 695.422
Maximum memory used (kb): 1309524.
Average memory used (kb): N/A
Minor page faults: 395207
Major page faults: 0
Voluntary context switches: 13887