iterations/neb0_image07_iter46_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 07:48:24
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 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.274 0.395 0.289- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.144 0.455 0.238- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.645 0.477- 53 1.13 52 1.13 12 1.88 13 1.90
5 0.564 0.581 0.525- 57 1.18 56 1.18 55 1.22 12 1.82
6 0.589 0.776 0.476- 59 1.10 58 1.11 60 1.11 13 1.90
7 0.275 0.488 0.294- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.175 0.535 0.256- 20 1.66 19 1.66 1 1.85 3 1.87
9 0.364 0.537 0.369- 42 1.49 43 1.53 18 1.65 25 1.76
10 0.443 0.469 0.338- 45 1.57 44 1.61 25 1.71 27 1.98
11 0.379 0.418 0.497- 47 1.52 46 1.53 26 1.75 25 1.79
12 0.611 0.581 0.447- 22 1.66 21 1.71 5 1.82 4 1.88
13 0.639 0.730 0.429- 24 1.67 23 1.68 4 1.90 6 1.90
14 0.631 0.422 0.425- 64 1.50 63 1.51 22 1.66 28 1.74
15 0.565 0.321 0.354- 65 1.50 66 1.52 30 1.71 28 1.80
16 0.559 0.367 0.548- 67 1.47 68 1.49 28 1.73 29 1.74
17 0.288 0.519 0.194- 33 0.99 7 1.65
18 0.312 0.513 0.367- 9 1.65 7 1.65
19 0.199 0.562 0.163- 40 0.99 8 1.66
20 0.139 0.594 0.285- 41 0.98 8 1.66
21 0.590 0.589 0.341- 54 1.02 12 1.71
22 0.628 0.502 0.452- 12 1.66 14 1.66
23 0.632 0.717 0.320- 61 0.96 13 1.68
24 0.686 0.776 0.443- 62 0.95 13 1.67
25 0.396 0.469 0.404- 10 1.71 9 1.76 11 1.79
26 0.351 0.458 0.584- 48 1.00 49 1.01 11 1.75
27 0.442 0.565 0.307- 50 1.17 10 1.98
28 0.584 0.372 0.444- 16 1.73 14 1.74 15 1.80
29 0.596 0.387 0.635- 69 1.04 70 1.06 16 1.74
30 0.599 0.259 0.315- 71 1.00 72 1.00 15 1.71
31 0.210 0.497 0.395- 1 1.10
32 0.230 0.576 0.360- 1 1.10
33 0.263 0.542 0.165- 17 0.99
34 0.268 0.372 0.355- 2 1.10
35 0.305 0.376 0.262- 2 1.10
36 0.247 0.379 0.244- 2 1.10
37 0.117 0.461 0.188- 3 1.10
38 0.128 0.438 0.300- 3 1.10
39 0.166 0.414 0.215- 3 1.10
40 0.180 0.584 0.118- 19 0.99
41 0.111 0.581 0.311- 20 0.98
42 0.380 0.557 0.279- 9 1.49
43 0.367 0.597 0.433- 9 1.53
44 0.480 0.441 0.407- 10 1.61
45 0.450 0.425 0.253- 10 1.57
46 0.347 0.366 0.459- 11 1.53
47 0.421 0.386 0.535- 11 1.52
48 0.321 0.475 0.571- 26 1.00
49 0.367 0.489 0.625- 26 1.01
50 0.481 0.558 0.309- 27 1.17
51 0.419 0.590 0.373-
52 0.641 0.643 0.547- 4 1.13
53 0.692 0.634 0.470- 4 1.13
54 0.604 0.624 0.300- 21 1.02
55 0.571 0.598 0.602- 5 1.22
56 0.560 0.524 0.506- 5 1.18
57 0.539 0.618 0.491- 5 1.18
58 0.588 0.827 0.446- 6 1.11
59 0.591 0.783 0.548- 6 1.10
60 0.556 0.753 0.461- 6 1.11
61 0.639 0.753 0.280- 23 0.96
62 0.685 0.807 0.492- 24 0.95
63 0.641 0.418 0.327- 14 1.51
64 0.670 0.401 0.481- 14 1.50
65 0.523 0.290 0.388- 15 1.50
66 0.556 0.366 0.274- 15 1.52
67 0.524 0.417 0.562- 16 1.47
68 0.542 0.298 0.561- 16 1.49
69 0.601 0.436 0.653- 29 1.04
70 0.624 0.357 0.651- 29 1.06
71 0.623 0.270 0.272- 30 1.00
72 0.608 0.221 0.354- 30 1.00
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)
0.221333070 0.526060990 0.335881680
0.273677260 0.394904800 0.288865580
0.143667290 0.454721120 0.237831010
0.654770220 0.644773440 0.476770980
0.564277670 0.580984620 0.524654570
0.589074620 0.776448370 0.475591320
0.274606890 0.488322320 0.293574330
0.174922210 0.534750390 0.255730790
0.364426680 0.537294970 0.368962000
0.443200340 0.468828360 0.337942710
0.379470020 0.418354320 0.496510590
0.611065570 0.581180600 0.447120040
0.639457920 0.730007930 0.429464960
0.630822550 0.421830070 0.425220980
0.564688750 0.321197220 0.353725220
0.559450620 0.367392110 0.548487180
0.287744910 0.518561060 0.194330900
0.311961960 0.513048030 0.367127480
0.199269460 0.561790100 0.162880190
0.139491800 0.594480090 0.284798880
0.590407190 0.588741480 0.341217270
0.627814860 0.502332660 0.452479910
0.632332620 0.716665160 0.319501700
0.685570420 0.776026840 0.443030650
0.396441620 0.468520740 0.403565830
0.351051870 0.457584180 0.583795900
0.442071110 0.565303360 0.307026080
0.584295430 0.372222870 0.444357750
0.595940380 0.386520860 0.635090410
0.598702400 0.258812880 0.314848710
0.210182650 0.497470680 0.394612540
0.230101190 0.576490600 0.359961800
0.262664890 0.542016090 0.164723060
0.268352310 0.371618440 0.354587740
0.305446510 0.376065370 0.262029790
0.246976830 0.378532530 0.243671340
0.117077810 0.461024990 0.187904430
0.128006680 0.437555260 0.300307930
0.165732920 0.414267580 0.214765250
0.180109740 0.584063760 0.117880970
0.110776080 0.580835160 0.310596580
0.380320090 0.556879040 0.278696830
0.366877510 0.596686660 0.432940500
0.479646700 0.440696850 0.407440950
0.450086150 0.424727660 0.252756940
0.347467100 0.365787500 0.459126940
0.420995360 0.386046350 0.534938240
0.320558540 0.475377550 0.571143450
0.367178730 0.489419610 0.625417700
0.480673630 0.558047930 0.308740630
0.419352840 0.590389620 0.372821980
0.640858000 0.643117380 0.546859030
0.691528710 0.633677200 0.469575830
0.604029180 0.623948800 0.300066870
0.570940290 0.597674150 0.601759500
0.559754010 0.524056630 0.505946990
0.538685990 0.617786360 0.491211910
0.588124740 0.827093510 0.446018980
0.590843140 0.783007870 0.548486920
0.556441200 0.753209070 0.460549240
0.639399760 0.753019750 0.279950760
0.684533780 0.806507840 0.491844380
0.640928600 0.417751660 0.326779700
0.670126700 0.401145300 0.480514290
0.522565980 0.289653590 0.387617690
0.556278570 0.365965550 0.273713000
0.523534290 0.416637190 0.562244130
0.542413790 0.297853140 0.561175450
0.600847310 0.436128700 0.652594210
0.623833020 0.356584100 0.651174010
0.623188390 0.269813410 0.272063510
0.608230350 0.221010520 0.354210370
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)
0.22133307 0.52606099 0.33588168
0.27367726 0.39490480 0.28886558
0.14366729 0.45472112 0.23783101
0.65477022 0.64477344 0.47677098
0.56427767 0.58098462 0.52465457
0.58907462 0.77644837 0.47559132
0.27460689 0.48832232 0.29357433
0.17492221 0.53475039 0.25573079
0.36442668 0.53729497 0.36896200
0.44320034 0.46882836 0.33794271
0.37947002 0.41835432 0.49651059
0.61106557 0.58118060 0.44712004
0.63945792 0.73000793 0.42946496
0.63082255 0.42183007 0.42522098
0.56468875 0.32119722 0.35372522
0.55945062 0.36739211 0.54848718
0.28774491 0.51856106 0.19433090
0.31196196 0.51304803 0.36712748
0.19926946 0.56179010 0.16288019
0.13949180 0.59448009 0.28479888
0.59040719 0.58874148 0.34121727
0.62781486 0.50233266 0.45247991
0.63233262 0.71666516 0.31950170
0.68557042 0.77602684 0.44303065
0.39644162 0.46852074 0.40356583
0.35105187 0.45758418 0.58379590
0.44207111 0.56530336 0.30702608
0.58429543 0.37222287 0.44435775
0.59594038 0.38652086 0.63509041
0.59870240 0.25881288 0.31484871
0.21018265 0.49747068 0.39461254
0.23010119 0.57649060 0.35996180
0.26266489 0.54201609 0.16472306
0.26835231 0.37161844 0.35458774
0.30544651 0.37606537 0.26202979
0.24697683 0.37853253 0.24367134
0.11707781 0.46102499 0.18790443
0.12800668 0.43755526 0.30030793
0.16573292 0.41426758 0.21476525
0.18010974 0.58406376 0.11788097
0.11077608 0.58083516 0.31059658
0.38032009 0.55687904 0.27869683
0.36687751 0.59668666 0.43294050
0.47964670 0.44069685 0.40744095
0.45008615 0.42472766 0.25275694
0.34746710 0.36578750 0.45912694
0.42099536 0.38604635 0.53493824
0.32055854 0.47537755 0.57114345
0.36717873 0.48941961 0.62541770
0.48067363 0.55804793 0.30874063
0.41935284 0.59038962 0.37282198
0.64085800 0.64311738 0.54685903
0.69152871 0.63367720 0.46957583
0.60402918 0.62394880 0.30006687
0.57094029 0.59767415 0.60175950
0.55975401 0.52405663 0.50594699
0.53868599 0.61778636 0.49121191
0.58812474 0.82709351 0.44601898
0.59084314 0.78300787 0.54848692
0.55644120 0.75320907 0.46054924
0.63939976 0.75301975 0.27995076
0.68453378 0.80650784 0.49184438
0.64092860 0.41775166 0.32677970
0.67012670 0.40114530 0.48051429
0.52256598 0.28965359 0.38761769
0.55627857 0.36596555 0.27371300
0.52353429 0.41663719 0.56224413
0.54241379 0.29785314 0.56117545
0.60084731 0.43612870 0.65259421
0.62383302 0.35658410 0.65117401
0.62318839 0.26981341 0.27206351
0.60823035 0.22101052 0.35421037
position of ions in cartesian coordinates (Angst):
6.63999210 10.52121980 5.03822520
8.21031780 7.89809600 4.33298370
4.31001870 9.09442240 3.56746515
19.64310660 12.89546880 7.15156470
16.92833010 11.61969240 7.86981855
17.67223860 15.52896740 7.13386980
8.23820670 9.76644640 4.40361495
5.24766630 10.69500780 3.83596185
10.93280040 10.74589940 5.53443000
13.29601020 9.37656720 5.06914065
11.38410060 8.36708640 7.44765885
18.33196710 11.62361200 6.70680060
19.18373760 14.60015860 6.44197440
18.92467650 8.43660140 6.37831470
16.94066250 6.42394440 5.30587830
16.78351860 7.34784220 8.22730770
8.63234730 10.37122120 2.91496350
9.35885880 10.26096060 5.50691220
5.97808380 11.23580200 2.44320285
4.18475400 11.88960180 4.27198320
17.71221570 11.77482960 5.11825905
18.83444580 10.04665320 6.78719865
18.96997860 14.33330320 4.79252550
20.56711260 15.52053680 6.64545975
11.89324860 9.37041480 6.05348745
10.53155610 9.15168360 8.75693850
13.26213330 11.30606720 4.60539120
17.52886290 7.44445740 6.66536625
17.87821140 7.73041720 9.52635615
17.96107200 5.17625760 4.72273065
6.30547950 9.94941360 5.91918810
6.90303570 11.52981200 5.39942700
7.87994670 10.84032180 2.47084590
8.05056930 7.43236880 5.31881610
9.16339530 7.52130740 3.93044685
7.40930490 7.57065060 3.65507010
3.51233430 9.22049980 2.81856645
3.84020040 8.75110520 4.50461895
4.97198760 8.28535160 3.22147875
5.40329220 11.68127520 1.76821455
3.32328240 11.61670320 4.65894870
11.40960270 11.13758080 4.18045245
11.00632530 11.93373320 6.49410750
14.38940100 8.81393700 6.11161425
13.50258450 8.49455320 3.79135410
10.42401300 7.31575000 6.88690410
12.62986080 7.72092700 8.02407360
9.61675620 9.50755100 8.56715175
11.01536190 9.78839220 9.38126550
14.42020890 11.16095860 4.63110945
12.58058520 11.80779240 5.59232970
19.22574000 12.86234760 8.20288545
20.74586130 12.67354400 7.04363745
18.12087540 12.47897600 4.50100305
17.12820870 11.95348300 9.02639250
16.79262030 10.48113260 7.58920485
16.16057970 12.35572720 7.36817865
17.64374220 16.54187020 6.69028470
17.72529420 15.66015740 8.22730380
16.69323600 15.06418140 6.90823860
19.18199280 15.06039500 4.19926140
20.53601340 16.13015680 7.37766570
19.22785800 8.35503320 4.90169550
20.10380100 8.02290600 7.20771435
15.67697940 5.79307180 5.81426535
16.68835710 7.31931100 4.10569500
15.70602870 8.33274380 8.43366195
16.27241370 5.95706280 8.41763175
18.02541930 8.72257400 9.78891315
18.71499060 7.13168200 9.76761015
18.69565170 5.39626820 4.08095265
18.24691050 4.42021040 5.31315555
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2380
Maximum index for augmentation-charges 1427 (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) : 0.1427077E+04 (-0.4407991E+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 = 14849.64109813
-Hartree energ DENC = -20399.96254443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64465360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01876138
eigenvalues EBANDS = -1091.11454598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1427.07737490 eV
energy without entropy = 1427.05861351 energy(sigma->0) = 1427.07112110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1192614E+04 (-0.1119539E+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 = 14849.64109813
-Hartree energ DENC = -20399.96254443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64465360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05247140
eigenvalues EBANDS = -2283.76220426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.46342663 eV
energy without entropy = 234.41095523 energy(sigma->0) = 234.44593616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5892669E+03 (-0.5852855E+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 = 14849.64109813
-Hartree energ DENC = -20399.96254443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64465360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01184458
eigenvalues EBANDS = -2872.98845504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.80345097 eV
energy without entropy = -354.81529555 energy(sigma->0) = -354.80739917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7046793E+02 (-0.7014283E+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 = 14849.64109813
-Hartree energ DENC = -20399.96254443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64465360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2943.45613909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.27138377 eV
energy without entropy = -425.28297960 energy(sigma->0) = -425.27524905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1678748E+01 (-0.1676167E+01)
number of electron 183.9999948 magnetization
augmentation part 8.1453175 magnetization
Broyden mixing:
rms(total) = 0.41541E+01 rms(broyden)= 0.41516E+01
rms(prec ) = 0.43126E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -20399.96254443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.64465360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2945.13488754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.95013221 eV
energy without entropy = -426.96172805 energy(sigma->0) = -426.95399749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4363591E+02 (-0.1471706E+02)
number of electron 183.9999965 magnetization
augmentation part 6.2152396 magnetization
Broyden mixing:
rms(total) = 0.20300E+01 rms(broyden)= 0.20292E+01
rms(prec ) = 0.20667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1242
1.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -20818.71346201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.19645862
PAW double counting = 9915.93986495 -9770.21693056
entropy T*S EENTRO = 0.02555772
eigenvalues EBANDS = -2502.42851641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31422397 eV
energy without entropy = -383.33978169 energy(sigma->0) = -383.32274321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3101909E+01 (-0.1194322E+01)
number of electron 183.9999966 magnetization
augmentation part 5.9672270 magnetization
Broyden mixing:
rms(total) = 0.10199E+01 rms(broyden)= 0.10197E+01
rms(prec ) = 0.10452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.2718 1.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -20947.17518105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.45221755
PAW double counting = 14415.77284162 -14270.58813527
entropy T*S EENTRO = 0.01641362
eigenvalues EBANDS = -2377.57327483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.21231463 eV
energy without entropy = -380.22872825 energy(sigma->0) = -380.21778584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1425380E+01 (-0.1807638E+00)
number of electron 183.9999964 magnetization
augmentation part 6.0485139 magnetization
Broyden mixing:
rms(total) = 0.42181E+00 rms(broyden)= 0.42176E+00
rms(prec ) = 0.44030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.2822 1.0672 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21021.94082433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.39241985
PAW double counting = 16530.78796959 -16385.78700653
entropy T*S EENTRO = 0.03311287
eigenvalues EBANDS = -2305.15540970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.78693453 eV
energy without entropy = -378.82004740 energy(sigma->0) = -378.79797216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5396668E+00 (-0.7463104E-01)
number of electron 183.9999964 magnetization
augmentation part 6.0173258 magnetization
Broyden mixing:
rms(total) = 0.11158E+00 rms(broyden)= 0.11142E+00
rms(prec ) = 0.13257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
2.3246 1.0557 1.0557 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21104.62020448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.44263932
PAW double counting = 18131.66829574 -17986.92058209
entropy T*S EENTRO = 0.02877892
eigenvalues EBANDS = -2225.72899883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.24726769 eV
energy without entropy = -378.27604661 energy(sigma->0) = -378.25686066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4700712E-01 (-0.3833183E-01)
number of electron 183.9999964 magnetization
augmentation part 6.0139165 magnetization
Broyden mixing:
rms(total) = 0.76771E-01 rms(broyden)= 0.76659E-01
rms(prec ) = 0.93664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.2393 1.4531 1.0482 1.0482 0.6047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21121.99894301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.89701686
PAW double counting = 18192.28137137 -18047.50296712
entropy T*S EENTRO = 0.02319286
eigenvalues EBANDS = -2208.78273525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.20026056 eV
energy without entropy = -378.22345342 energy(sigma->0) = -378.20799151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3512636E-01 (-0.3367075E-02)
number of electron 183.9999964 magnetization
augmentation part 6.0131578 magnetization
Broyden mixing:
rms(total) = 0.58391E-01 rms(broyden)= 0.58354E-01
rms(prec ) = 0.73827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.0972 2.0972 1.0742 1.0742 0.8255 0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21138.92741542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.17639478
PAW double counting = 18166.51485828 -18021.67224850
entropy T*S EENTRO = 0.03344594
eigenvalues EBANDS = -2192.17297301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.16513420 eV
energy without entropy = -378.19858014 energy(sigma->0) = -378.17628285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1761456E-01 (-0.1703611E-01)
number of electron 183.9999964 magnetization
augmentation part 6.0027387 magnetization
Broyden mixing:
rms(total) = 0.80244E-01 rms(broyden)= 0.80043E-01
rms(prec ) = 0.92596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
2.4034 2.4034 1.1211 1.1211 0.9297 0.6277 0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21158.84386574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.52560733
PAW double counting = 18154.07656525 -18009.18765823
entropy T*S EENTRO = 0.02903243
eigenvalues EBANDS = -2172.63000442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.14751964 eV
energy without entropy = -378.17655207 energy(sigma->0) = -378.15719712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1373665E-01 (-0.1886935E-01)
number of electron 183.9999964 magnetization
augmentation part 6.0107794 magnetization
Broyden mixing:
rms(total) = 0.33991E-01 rms(broyden)= 0.33643E-01
rms(prec ) = 0.43723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
2.6397 2.6397 1.1085 1.1085 1.0140 1.0140 0.5905 0.5905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21171.78911225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.70868271
PAW double counting = 18144.91828675 -17999.99099887
entropy T*S EENTRO = 0.03177151
eigenvalues EBANDS = -2159.89521657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.13378299 eV
energy without entropy = -378.16555450 energy(sigma->0) = -378.14437349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.6887863E-03 (-0.1023286E-02)
number of electron 183.9999964 magnetization
augmentation part 6.0080470 magnetization
Broyden mixing:
rms(total) = 0.20756E-01 rms(broyden)= 0.20751E-01
rms(prec ) = 0.28532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
3.2680 2.5101 1.2184 1.2184 1.0521 1.0521 0.9651 0.5890 0.5890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21184.58215069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.88441648
PAW double counting = 18133.77448317 -17988.83301948
entropy T*S EENTRO = 0.03135601
eigenvalues EBANDS = -2147.29098342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.13309420 eV
energy without entropy = -378.16445021 energy(sigma->0) = -378.14354621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8900629E-02 (-0.1137754E-02)
number of electron 183.9999964 magnetization
augmentation part 6.0047056 magnetization
Broyden mixing:
rms(total) = 0.16887E-01 rms(broyden)= 0.16800E-01
rms(prec ) = 0.21305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
3.7465 2.5093 1.8098 1.0346 1.0346 1.1849 1.1321 0.9145 0.5799 0.5799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21196.99652173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.99766164
PAW double counting = 18113.70364551 -17968.75162233
entropy T*S EENTRO = 0.02937784
eigenvalues EBANDS = -2135.00733949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.14199483 eV
energy without entropy = -378.17137267 energy(sigma->0) = -378.15178744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1278004E-01 (-0.4676927E-03)
number of electron 183.9999964 magnetization
augmentation part 6.0045755 magnetization
Broyden mixing:
rms(total) = 0.62038E-02 rms(broyden)= 0.61908E-02
rms(prec ) = 0.90971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
5.3508 2.5409 2.4313 1.0841 1.0841 1.0827 1.0827 1.0873 0.9054 0.5844
0.5844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21206.46484006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05550516
PAW double counting = 18103.93924455 -17958.98514725
entropy T*S EENTRO = 0.02977470
eigenvalues EBANDS = -2125.61211570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.15477487 eV
energy without entropy = -378.18454957 energy(sigma->0) = -378.16469977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8889186E-02 (-0.3012522E-03)
number of electron 183.9999964 magnetization
augmentation part 6.0036442 magnetization
Broyden mixing:
rms(total) = 0.14544E-01 rms(broyden)= 0.14527E-01
rms(prec ) = 0.16430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
5.5981 2.6891 2.4680 1.1642 1.1642 1.0745 1.0745 1.0188 0.8845 0.8845
0.5812 0.5812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21212.49263452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.08539897
PAW double counting = 18100.66035466 -17955.70399110
entropy T*S EENTRO = 0.02879665
eigenvalues EBANDS = -2119.62439244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.16366406 eV
energy without entropy = -378.19246071 energy(sigma->0) = -378.17326294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7139139E-02 (-0.3493553E-03)
number of electron 183.9999964 magnetization
augmentation part 6.0053675 magnetization
Broyden mixing:
rms(total) = 0.73391E-02 rms(broyden)= 0.72563E-02
rms(prec ) = 0.83382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6597
6.2115 2.8280 2.4921 1.5427 1.4481 1.0724 1.0724 1.0569 1.0114 1.0114
0.5819 0.5819 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21213.73318298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.07786294
PAW double counting = 18106.43995200 -17961.48331638
entropy T*S EENTRO = 0.02988267
eigenvalues EBANDS = -2118.38480517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.17080320 eV
energy without entropy = -378.20068586 energy(sigma->0) = -378.18076409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7123847E-02 (-0.5899821E-04)
number of electron 183.9999964 magnetization
augmentation part 6.0055232 magnetization
Broyden mixing:
rms(total) = 0.72423E-02 rms(broyden)= 0.72385E-02
rms(prec ) = 0.80593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
6.4930 3.0467 2.3502 2.1246 1.0987 1.0987 1.2347 1.0923 1.0029 1.0029
0.5808 0.5808 0.7534 0.7534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21214.85166168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.07017320
PAW double counting = 18112.34633867 -17967.38831715
entropy T*S EENTRO = 0.02982398
eigenvalues EBANDS = -2117.26708779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.17792705 eV
energy without entropy = -378.20775103 energy(sigma->0) = -378.18786837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2493564E-02 (-0.8745329E-05)
number of electron 183.9999964 magnetization
augmentation part 6.0054217 magnetization
Broyden mixing:
rms(total) = 0.67341E-02 rms(broyden)= 0.67340E-02
rms(prec ) = 0.74970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7576
7.2515 3.6731 2.3505 2.3505 1.2475 1.2475 0.5815 0.5815 1.1945 1.1945
1.0653 1.0653 0.9391 0.9391 0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.18342946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.06650288
PAW double counting = 18113.53024890 -17968.57185563
entropy T*S EENTRO = 0.02979820
eigenvalues EBANDS = -2116.93448921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18042061 eV
energy without entropy = -378.21021881 energy(sigma->0) = -378.19035334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3075310E-02 (-0.3360567E-04)
number of electron 183.9999964 magnetization
augmentation part 6.0048095 magnetization
Broyden mixing:
rms(total) = 0.12844E-02 rms(broyden)= 0.12444E-02
rms(prec ) = 0.15096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
7.4745 3.9986 2.4335 2.4335 1.2908 1.2908 1.1608 1.1608 1.0510 1.0510
0.5815 0.5815 1.0361 0.9348 0.7470 0.7470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.63400752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.06151798
PAW double counting = 18114.71178058 -17969.75365094
entropy T*S EENTRO = 0.02941412
eigenvalues EBANDS = -2116.48135385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18349592 eV
energy without entropy = -378.21291004 energy(sigma->0) = -378.19330063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9176557E-03 (-0.4002093E-05)
number of electron 183.9999964 magnetization
augmentation part 6.0047960 magnetization
Broyden mixing:
rms(total) = 0.13342E-02 rms(broyden)= 0.13329E-02
rms(prec ) = 0.15415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7410
7.7120 4.1580 2.4544 2.4544 1.2884 1.2884 1.2686 1.2686 0.5815 0.5815
1.0320 1.0320 1.0396 1.0396 0.9231 0.7749 0.7006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.73921484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.06063050
PAW double counting = 18114.77981057 -17969.82164464
entropy T*S EENTRO = 0.02943507
eigenvalues EBANDS = -2116.37623396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18441358 eV
energy without entropy = -378.21384864 energy(sigma->0) = -378.19422527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4805320E-03 (-0.3637973E-05)
number of electron 183.9999964 magnetization
augmentation part 6.0046692 magnetization
Broyden mixing:
rms(total) = 0.11788E-02 rms(broyden)= 0.11707E-02
rms(prec ) = 0.13259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
7.9221 4.6009 2.4945 2.4945 1.7141 1.7141 0.5815 0.5815 1.1842 1.1842
1.0331 1.0331 1.0586 1.0586 1.0467 0.9126 0.9126 0.6926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.80125782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.06004562
PAW double counting = 18114.57694704 -17969.61892517
entropy T*S EENTRO = 0.02931514
eigenvalues EBANDS = -2116.31382264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18489411 eV
energy without entropy = -378.21420924 energy(sigma->0) = -378.19466582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6509462E-03 (-0.3207075E-05)
number of electron 183.9999964 magnetization
augmentation part 6.0047068 magnetization
Broyden mixing:
rms(total) = 0.65251E-03 rms(broyden)= 0.65237E-03
rms(prec ) = 0.72933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7974
8.1315 5.0040 2.6070 2.6070 2.1493 1.1652 1.1652 0.5815 0.5815 1.2882
1.1434 1.1434 1.0793 1.0793 1.1134 0.9448 0.9448 0.7295 0.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.87543796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.06003781
PAW double counting = 18114.08776978 -17969.13000339
entropy T*S EENTRO = 0.02936054
eigenvalues EBANDS = -2116.24007555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18554505 eV
energy without entropy = -378.21490560 energy(sigma->0) = -378.19533190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1774777E-03 (-0.5112900E-06)
number of electron 183.9999964 magnetization
augmentation part 6.0047007 magnetization
Broyden mixing:
rms(total) = 0.34172E-03 rms(broyden)= 0.34143E-03
rms(prec ) = 0.40209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7963
8.2577 5.1349 2.8742 2.5796 2.0701 1.3551 1.3551 1.4806 1.1189 1.1189
0.5815 0.5815 1.0845 1.0845 0.9212 0.9212 0.9520 0.8819 0.8819 0.6912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.89098874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05968689
PAW double counting = 18113.74348070 -17968.78569574
entropy T*S EENTRO = 0.02936973
eigenvalues EBANDS = -2116.22437909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18572253 eV
energy without entropy = -378.21509226 energy(sigma->0) = -378.19551244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1044958E-03 (-0.6019102E-06)
number of electron 183.9999964 magnetization
augmentation part 6.0047196 magnetization
Broyden mixing:
rms(total) = 0.34398E-03 rms(broyden)= 0.34377E-03
rms(prec ) = 0.38036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
8.4249 5.5521 3.0836 2.5396 2.1918 1.1458 1.1458 1.3493 1.3493 1.2616
1.2616 0.5815 0.5815 1.0670 1.0670 0.9405 0.9405 0.9784 0.9054 0.8071
0.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.89680546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05935622
PAW double counting = 18113.58534162 -17968.62741553
entropy T*S EENTRO = 0.02937697
eigenvalues EBANDS = -2116.21848457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18582703 eV
energy without entropy = -378.21520400 energy(sigma->0) = -378.19561935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6099507E-04 (-0.1653906E-06)
number of electron 183.9999964 magnetization
augmentation part 6.0047067 magnetization
Broyden mixing:
rms(total) = 0.23646E-03 rms(broyden)= 0.23645E-03
rms(prec ) = 0.27035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8218
8.5933 5.7020 3.3422 2.4679 2.2950 1.2775 1.2775 1.5739 1.5739 0.5815
0.5815 1.2459 1.1231 1.1231 1.0703 1.0703 0.9213 0.9213 0.9111 0.9111
0.8257 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.91043170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05949094
PAW double counting = 18113.64000636 -17968.68217972
entropy T*S EENTRO = 0.02937974
eigenvalues EBANDS = -2116.20495737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18588802 eV
energy without entropy = -378.21526776 energy(sigma->0) = -378.19568127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5061899E-04 (-0.3494496E-06)
number of electron 183.9999964 magnetization
augmentation part 6.0047216 magnetization
Broyden mixing:
rms(total) = 0.21441E-03 rms(broyden)= 0.21399E-03
rms(prec ) = 0.22895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
8.5822 5.9386 3.5051 2.4326 2.4326 1.7351 1.7351 1.1315 1.1315 0.5815
0.5815 1.1849 1.1849 1.0397 1.0397 1.1514 1.1514 0.9548 0.9548 0.9226
0.6908 0.8024 0.8024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.92161622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05953213
PAW double counting = 18113.66215390 -17968.70431785
entropy T*S EENTRO = 0.02939245
eigenvalues EBANDS = -2116.19388678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18593864 eV
energy without entropy = -378.21533109 energy(sigma->0) = -378.19573612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2609220E-04 (-0.9689639E-07)
number of electron 183.9999964 magnetization
augmentation part 6.0047265 magnetization
Broyden mixing:
rms(total) = 0.94263E-04 rms(broyden)= 0.94191E-04
rms(prec ) = 0.10809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
8.6749 6.2629 3.7262 2.5537 2.5537 2.0946 1.1622 1.1622 1.4226 1.4226
1.3942 0.5815 0.5815 1.0771 1.0771 1.1034 1.1034 0.9146 0.9146 0.9506
0.8749 0.8749 0.6914 0.7799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.92253284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05938812
PAW double counting = 18113.65364617 -17968.69575128
entropy T*S EENTRO = 0.02939156
eigenvalues EBANDS = -2116.19291019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18596473 eV
energy without entropy = -378.21535629 energy(sigma->0) = -378.19576192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1454313E-04 (-0.1284351E-06)
number of electron 183.9999964 magnetization
augmentation part 6.0047200 magnetization
Broyden mixing:
rms(total) = 0.14411E-03 rms(broyden)= 0.14400E-03
rms(prec ) = 0.15234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
8.6994 6.4443 4.0574 2.7166 2.4105 2.0580 1.6016 1.6016 1.1169 1.1169
0.5815 0.5815 0.9933 0.9933 1.1463 1.1463 1.0691 1.0691 1.0120 1.0120
0.9748 0.9748 0.8286 0.8286 0.6908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.92696470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05938498
PAW double counting = 18113.67294205 -17968.71504230
entropy T*S EENTRO = 0.02939042
eigenvalues EBANDS = -2116.18849345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18597928 eV
energy without entropy = -378.21536970 energy(sigma->0) = -378.19577608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8924864E-05 (-0.3405547E-07)
number of electron 183.9999964 magnetization
augmentation part 6.0047200 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14849.64109813
-Hartree energ DENC = -21215.92998423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05936439
PAW double counting = 18113.63594910 -17968.67804088
entropy T*S EENTRO = 0.02939396
eigenvalues EBANDS = -2116.18547427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.18598820 eV
energy without entropy = -378.21538216 energy(sigma->0) = -378.19578619
--------------------------------------------------------------------------------------------------------
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 -57.4843 2 -57.4579 3 -57.9274 4 -57.8030 5 -57.9179
6 -58.1175 7 -93.0231 8 -93.4073 9 -93.1528 10 -93.4416
11 -93.1140 12 -93.1328 13 -93.7051 14 -93.1207 15 -93.0157
16 -92.7592 17 -79.3758 18 -79.6710 19 -80.4503 20 -80.2125
21 -79.2190 22 -79.5197 23 -80.3782 24 -80.2326 25 -72.0680
26 -72.4907 27 -72.5929 28 -72.0365 29 -72.1002 30 -72.4503
31 -41.6715 32 -41.5653 33 -43.3103 34 -41.2244 35 -41.2072
36 -41.3191 37 -41.7264 38 -41.7565 39 -41.6941 40 -44.5317
41 -44.5070 42 -39.7823 43 -40.2834 44 -39.4880 45 -40.1173
46 -39.6669 47 -39.9127 48 -43.3001 49 -43.1630 50 -41.8692
51 -42.0256 52 -41.7887 53 -41.5519 54 -42.9480 55 -41.0251
56 -41.2767 57 -40.9844 58 -41.8145 59 -41.8202 60 -41.7145
61 -44.8146 62 -44.8890 63 -39.7970 64 -39.6292 65 -39.9504
66 -39.7901 67 -39.8094 68 -39.8183 69 -42.6333 70 -42.4727
71 -43.3341 72 -43.3444
E-fermi : -5.0484 XC(G=0): -1.0341 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9870 2.00000
2 -24.9513 2.00000
3 -24.5164 2.00000
4 -24.3740 2.00000
5 -24.0490 2.00000
6 -23.7214 2.00000
7 -23.5143 2.00000
8 -23.0864 2.00000
9 -20.7448 2.00000
10 -20.6631 2.00000
11 -20.1162 2.00000
12 -20.0927 2.00000
13 -19.4986 2.00000
14 -18.8016 2.00000
15 -17.2220 2.00000
16 -17.1919 2.00000
17 -16.7884 2.00000
18 -16.6806 2.00000
19 -16.2797 2.00000
20 -16.0790 2.00000
21 -13.6036 2.00000
22 -13.5323 2.00000
23 -13.3192 2.00000
24 -13.2518 2.00000
25 -12.8362 2.00000
26 -12.7897 2.00000
27 -12.4654 2.00000
28 -12.4212 2.00000
29 -12.2358 2.00000
30 -12.1679 2.00000
31 -11.6404 2.00000
32 -11.5236 2.00000
33 -11.4550 2.00000
34 -11.3967 2.00000
35 -11.2432 2.00000
36 -11.0749 2.00000
37 -10.4381 2.00000
38 -10.4190 2.00000
39 -10.1980 2.00000
40 -10.0993 2.00000
41 -9.9677 2.00000
42 -9.8919 2.00000
43 -9.8207 2.00000
44 -9.7616 2.00000
45 -9.7534 2.00000
46 -9.6036 2.00000
47 -9.5673 2.00000
48 -9.5140 2.00000
49 -9.3982 2.00000
50 -9.1906 2.00000
51 -9.1726 2.00000
52 -9.1557 2.00000
53 -9.0531 2.00000
54 -9.0057 2.00000
55 -8.8001 2.00000
56 -8.7477 2.00000
57 -8.6828 2.00000
58 -8.6012 2.00000
59 -8.5162 2.00000
60 -8.4995 2.00000
61 -8.3787 2.00000
62 -8.2173 2.00000
63 -8.1257 2.00000
64 -8.0841 2.00000
65 -8.0092 2.00000
66 -7.8993 2.00000
67 -7.8885 2.00000
68 -7.7941 2.00000
69 -7.6989 2.00000
70 -7.6250 2.00000
71 -7.6093 2.00000
72 -7.3731 2.00000
73 -7.3605 2.00000
74 -7.2305 2.00000
75 -7.1493 2.00000
76 -7.1121 2.00000
77 -6.9774 2.00000
78 -6.8516 2.00000
79 -6.7640 2.00000
80 -6.7371 2.00000
81 -6.6703 2.00000
82 -6.5213 2.00000
83 -6.5013 2.00000
84 -6.2503 2.00000
85 -6.1118 2.00000
86 -5.9477 2.00000
87 -5.8147 2.00000
88 -5.8028 2.00000
89 -5.5001 2.00636
90 -5.4755 2.01008
91 -5.2390 2.03906
92 -5.1959 1.94450
93 -1.1745 -0.00000
94 -0.8095 -0.00000
95 -0.7494 -0.00000
96 -0.5207 -0.00000
97 -0.3525 -0.00000
98 -0.1966 -0.00000
99 -0.1208 -0.00000
100 -0.0957 -0.00000
101 -0.0610 -0.00000
102 0.0871 -0.00000
103 0.1393 -0.00000
104 0.2409 -0.00000
105 0.2684 -0.00000
106 0.3414 0.00000
107 0.3713 0.00000
108 0.4318 0.00000
109 0.4628 0.00000
110 0.4762 0.00000
111 0.5430 0.00000
112 0.5558 0.00000
113 0.6719 0.00000
114 0.6802 0.00000
115 0.6992 0.00000
116 0.7541 0.00000
117 0.7618 0.00000
118 0.7842 0.00000
119 0.8059 0.00000
120 0.8311 0.00000
121 0.8626 0.00000
122 0.8701 0.00000
123 0.9058 0.00000
124 0.9316 0.00000
125 0.9542 0.00000
126 1.0032 0.00000
127 1.0274 0.00000
128 1.0740 0.00000
129 1.0965 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.990 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.422
-0.004 -0.005 8.435 -0.003 0.005 -18.638 0.005 -0.010
-0.010 -0.013 -0.003 8.430 -0.002 0.005 -18.630 0.003
0.003 0.004 0.005 -0.002 8.422 -0.010 0.003 -18.615
total augmentation occupancy for first ion, spin component: 1
7.334 -3.120 0.095 0.191 -0.031 0.014 0.030 -0.005
-3.120 1.355 -0.070 -0.152 0.031 -0.008 -0.017 0.003
0.095 -0.070 1.593 -0.003 -0.006 0.138 -0.003 0.006
0.191 -0.152 -0.003 1.593 0.011 -0.003 0.133 -0.001
-0.031 0.031 -0.006 0.011 1.622 0.006 -0.001 0.126
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.133 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.126 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 4519.84724 4436.38467 5893.39687 536.14426 -533.27939 1110.98439
Hartree 6482.83321 6587.93374 8145.16702 510.76606 -466.10917 1121.07753
E(xc) -719.68143 -720.39132 -720.39462 0.00175 -0.33434 -0.16960
Local -12981.74826-13020.73357-16015.91780 -1051.59109 979.24458 -2237.21343
n-local -57.66871 -58.63286 -56.06393 -2.60142 1.95058 -3.96095
augment 10.20355 10.39694 9.16279 -0.01213 1.24968 0.11387
Kinetic 2721.37545 2727.07090 2706.20190 13.94981 15.33421 7.88106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.0762012 -25.2087611 -25.6850256 6.6572397 -1.9438603 -1.2871359
in kB -2.1498018 -4.4876562 -4.5724406 1.1851198 -0.3460454 -0.2291356
external PRESSURE = -3.7366328 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
-----------------------------------------------------------------------------------------------
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-.324E+02 -.867E+02 0.905E+02 0.343E+02 0.934E+02 -.962E+02 -.186E+01 -.631E+01 0.545E+01 -.444E-04 -.968E-04 0.275E-05
-.334E+02 -.864E+02 -.787E+02 0.335E+02 0.927E+02 0.860E+02 0.441E-01 -.568E+01 -.670E+01 -.356E-04 0.931E-04 0.174E-03
-.452E+02 0.141E+02 0.529E+02 0.457E+02 -.143E+02 -.556E+02 -.625E+00 0.659E-01 0.292E+01 0.167E-04 0.218E-04 -.638E-04
-.720E+02 0.280E+02 -.184E+02 0.743E+02 -.290E+02 0.199E+02 -.239E+01 0.753E+00 -.171E+01 0.959E-04 -.445E-05 -.906E-04
0.351E+02 0.450E+02 0.405E+00 -.375E+02 -.462E+02 0.540E+00 0.259E+01 0.129E+01 -.988E+00 -.860E-04 0.124E-05 -.361E-04
0.437E+01 0.714E+00 0.524E+02 -.481E+01 0.753E+00 -.543E+02 0.513E+00 -.175E+01 0.234E+01 -.554E-04 0.434E-04 -.318E-04
0.335E+02 -.312E+01 -.302E+02 -.361E+02 0.541E+01 0.305E+02 0.234E+01 -.211E+01 -.504E+00 -.215E-03 0.844E-04 -.107E-03
0.162E+02 0.585E+02 -.253E+02 -.173E+02 -.613E+02 0.257E+02 0.108E+01 0.284E+01 -.442E+00 -.128E-03 -.113E-03 -.898E-04
-.259E+02 -.543E+02 -.576E+02 0.268E+02 0.599E+02 0.592E+02 -.880E+00 -.646E+01 -.177E+01 0.599E-04 0.427E-03 0.104E-03
-.743E+02 0.560E+02 -.459E+02 0.781E+02 -.587E+02 0.470E+02 -.496E+01 0.364E+01 -.152E+01 0.345E-03 -.226E-03 0.793E-04
-.726E+02 0.113E+02 0.655E+02 0.787E+02 -.943E+01 -.711E+02 -.553E+01 -.163E+01 0.497E+01 0.210E-04 0.237E-04 -.256E-04
-.363E+02 0.853E+02 -.319E+02 0.385E+02 -.917E+02 0.368E+02 -.211E+01 0.578E+01 -.441E+01 -.386E-05 -.120E-04 -.207E-05
-----------------------------------------------------------------------------------------------
0.278E+02 -.516E+02 -.397E+02 -.298E-12 -.497E-12 0.213E-12 -.278E+02 0.516E+02 0.398E+02 -.207E-02 0.221E-02 -.539E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63999 10.52122 5.03823 -0.038616 -0.086353 -0.050530
8.21032 7.89810 4.33298 0.034403 0.069418 0.053785
4.31002 9.09442 3.56747 -0.052882 -0.007148 0.000355
19.64311 12.89547 7.15156 -1.021389 -0.006532 0.278366
16.92833 11.61969 7.86982 -0.935879 0.894861 0.711420
17.67224 15.52897 7.13387 0.135027 -0.129748 -0.026686
8.23821 9.76645 4.40361 -0.101661 0.022716 0.091054
5.24767 10.69501 3.83596 -0.101076 -0.296454 0.198882
10.93280 10.74590 5.53443 -1.217374 -0.652182 -0.106225
13.29601 9.37657 5.06914 1.052997 0.822443 0.643499
11.38410 8.36709 7.44766 -0.051221 -0.283144 -0.450275
18.33197 11.62361 6.70680 0.806658 -0.445502 -2.266221
19.18374 14.60016 6.44197 0.331970 -0.464644 -0.020783
18.92468 8.43660 6.37831 0.579074 0.761980 0.075043
16.94066 6.42394 5.30588 -0.276241 0.876644 0.154722
16.78352 7.34784 8.22731 0.556484 -0.086704 1.005686
8.63235 10.37122 2.91496 -0.435266 0.231206 -0.198632
9.35886 10.26096 5.50691 0.048977 0.082609 0.285636
5.97808 11.23580 2.44320 -0.441800 0.567970 -1.002202
4.18475 11.88960 4.27198 -0.838828 0.036544 0.308368
17.71222 11.77483 5.11826 0.894593 1.129347 -0.145011
18.83445 10.04665 6.78720 0.189396 -0.424972 -0.040750
18.96998 14.33330 4.79253 0.128798 -0.154240 0.551786
20.56711 15.52054 6.64546 -0.295196 -0.333615 -0.798687
11.89325 9.37041 6.05349 -1.078824 -0.152555 0.639979
10.53156 9.15168 8.75694 0.970971 -0.436395 -0.520319
13.26213 11.30607 4.60539 2.179369 -2.311180 1.948554
17.52886 7.44446 6.66537 -0.089303 -0.291608 -0.996316
17.87821 7.73042 9.52636 0.918572 -0.264766 0.308289
17.96107 5.17626 4.72273 -0.476308 0.197631 0.074320
6.30548 9.94941 5.91919 -0.028969 -0.013430 0.021012
6.90304 11.52981 5.39943 0.002045 0.020522 -0.009589
7.87995 10.84032 2.47085 0.372204 -0.250541 0.219367
8.05057 7.43237 5.31882 -0.002120 0.056561 -0.059409
9.16340 7.52131 3.93045 -0.020835 0.000060 -0.000779
7.40930 7.57065 3.65507 -0.024892 -0.089146 -0.027105
3.51233 9.22050 2.81857 0.004021 -0.025960 -0.002402
3.84020 8.75111 4.50462 0.009632 0.014622 -0.034865
4.97199 8.28535 3.22148 -0.003631 0.042684 -0.007809
5.40329 11.68128 1.76821 0.579204 -0.449859 0.686346
3.32328 11.61670 4.65895 0.582782 0.193758 -0.265757
11.40960 11.13758 4.18045 -1.032161 0.004804 -0.035037
11.00633 11.93373 6.49411 0.074508 -0.312869 -0.083461
14.38940 8.81394 6.11161 -0.574409 0.704289 -1.146267
13.50258 8.49455 3.79135 -0.412329 0.764741 0.667361
10.42401 7.31575 6.88690 0.347406 0.386693 0.357069
12.62986 7.72093 8.02407 -0.338412 0.242744 -0.198577
9.61676 9.50755 8.56715 -0.857673 0.245658 -0.178428
11.01536 9.78839 9.38127 0.203173 0.049748 0.092390
14.42021 11.16096 4.63111 -2.436510 1.930366 0.772382
12.58059 11.80779 5.59233 3.664363 -1.123600 -2.609259
19.22574 12.86235 8.20289 1.262675 0.439663 -0.196801
20.74586 12.67354 7.04364 -1.095346 0.161598 0.232774
18.12088 12.47898 4.50100 -0.657656 -1.129705 1.459450
17.12821 11.95348 9.02639 -0.591637 -1.260126 -2.709411
16.79262 10.48113 7.58920 -0.978893 1.911209 1.372174
16.16058 12.35573 7.36818 0.787689 -1.587115 1.136864
17.64374 16.54187 6.69028 0.068517 -0.118143 0.004053
17.72529 15.66016 8.22730 0.043216 -0.037388 -0.024675
16.69324 15.06418 6.90824 0.309535 -0.072877 -0.025120
19.18199 15.06039 4.19926 0.073641 0.359926 -0.278038
20.53601 16.13016 7.37767 0.082632 0.674658 0.643850
19.22786 8.35503 4.90170 -0.062005 -0.131344 0.227753
20.10380 8.02291 7.20771 -0.124506 -0.240871 -0.183883
15.67698 5.79307 5.81427 0.171120 0.079576 -0.044170
16.68836 7.31931 4.10570 0.069352 -0.283155 0.378575
15.70603 8.33274 8.43366 -0.293696 0.187885 -0.140904
16.27241 5.95706 8.41763 0.002583 0.019335 -0.062966
18.02542 8.72257 9.78891 -0.032809 -0.837131 -0.170026
18.71499 7.13168 9.76761 -1.183193 0.964450 -0.401650
18.69565 5.39627 4.08095 0.544212 0.250160 -0.574286
18.24691 4.42021 5.31316 0.121750 -0.608072 0.492148
-----------------------------------------------------------------------------------
total drift: 0.019660 -0.043184 0.018266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -378.1859882017 eV
energy without entropy= -378.2153821635 energy(sigma->0) = -378.19578619
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.500 0.013 2.186
2 0.672 1.504 0.017 2.192
3 0.672 1.503 0.017 2.191
4 0.666 1.456 0.013 2.135
5 0.656 1.423 0.013 2.092
6 0.670 1.488 0.017 2.175
7 0.669 0.965 0.336 1.970
8 0.674 0.973 0.330 1.977
9 0.682 0.967 0.277 1.925
10 0.681 0.887 0.184 1.752
11 0.673 0.941 0.212 1.826
12 0.671 0.943 0.324 1.938
13 0.668 0.931 0.300 1.900
14 0.670 0.946 0.266 1.882
15 0.676 0.961 0.225 1.863
16 0.681 0.985 0.241 1.906
17 1.244 2.942 0.010 4.196
18 1.238 2.972 0.005 4.216
19 1.242 2.945 0.009 4.196
20 1.245 2.940 0.010 4.196
21 1.243 2.907 0.008 4.159
22 1.233 2.971 0.004 4.208
23 1.243 2.949 0.010 4.203
24 1.247 2.948 0.011 4.206
25 0.973 2.191 0.006 3.171
26 0.967 2.229 0.015 3.211
27 1.035 1.916 0.010 2.962
28 0.975 2.188 0.006 3.169
29 0.957 2.205 0.012 3.175
30 0.967 2.254 0.015 3.236
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.145 0.006 0.000 0.151
34 0.161 0.002 0.000 0.163
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.148 0.005 0.000 0.153
41 0.151 0.005 0.000 0.157
42 0.149 0.001 0.000 0.150
43 0.147 0.001 0.000 0.148
44 0.139 0.000 0.000 0.139
45 0.141 0.001 0.000 0.141
46 0.147 0.001 0.000 0.148
47 0.148 0.001 0.000 0.148
48 0.166 0.004 0.000 0.171
49 0.162 0.004 0.000 0.166
50 0.133 0.002 0.000 0.135
51 0.116 0.002 0.000 0.118
52 0.154 0.002 0.000 0.157
53 0.151 0.002 0.000 0.154
54 0.138 0.005 0.000 0.143
55 0.139 0.001 0.000 0.141
56 0.145 0.002 0.000 0.147
57 0.147 0.002 0.000 0.148
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.164
60 0.159 0.002 0.000 0.162
61 0.157 0.006 0.000 0.163
62 0.160 0.006 0.000 0.167
63 0.150 0.001 0.000 0.151
64 0.151 0.001 0.000 0.152
65 0.150 0.001 0.000 0.151
66 0.148 0.001 0.000 0.148
67 0.154 0.001 0.000 0.154
68 0.152 0.001 0.000 0.152
69 0.156 0.004 0.000 0.160
70 0.151 0.003 0.000 0.155
71 0.166 0.004 0.000 0.170
72 0.166 0.004 0.000 0.170
--------------------------------------------------
tot 32.96 55.03 2.92 90.91
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 647.546
User time (sec): 578.284
System time (sec): 69.261
Elapsed time (sec): 648.995
Maximum memory used (kb): 1293340.
Average memory used (kb): N/A
Minor page faults: 365299
Major page faults: 0
Voluntary context switches: 12142