./iterations/neb0_image03_iter21_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:49:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.577 0.609- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.408 0.644 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 49 1.02 48 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.02 71 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.407 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.352993830 0.550227120 0.422167380
0.365563960 0.441236070 0.568671680
0.457228950 0.534927290 0.411669150
0.589013380 0.332422920 0.309712480
0.525027830 0.374505160 0.463348880
0.512146760 0.232714260 0.268173710
0.333924040 0.517215380 0.533258920
0.408155510 0.592496160 0.417927650
0.228671730 0.500840980 0.555878770
0.172997800 0.417859840 0.679113610
0.224604360 0.352151440 0.523326790
0.584260940 0.365862750 0.426751680
0.573020240 0.243338340 0.291711900
0.650612070 0.485731020 0.460411810
0.641554080 0.594575190 0.597819460
0.611145530 0.620525190 0.408466850
0.337194290 0.577486890 0.608511710
0.281035420 0.495344540 0.525220520
0.409841160 0.636702300 0.513174090
0.408486780 0.643505130 0.330223220
0.612964400 0.316882340 0.494733770
0.606850490 0.441018380 0.431678980
0.588156940 0.204714260 0.386068280
0.602700310 0.206234740 0.211865500
0.209054490 0.422140360 0.587311420
0.225815430 0.364680770 0.409769700
0.125489390 0.466199510 0.672026080
0.635052240 0.566834580 0.487317710
0.622301930 0.601122970 0.298892060
0.694369850 0.614436990 0.634369160
0.352548750 0.509784800 0.372150930
0.328003710 0.587305490 0.400182500
0.360961660 0.609656820 0.595411630
0.362227640 0.400236990 0.520167110
0.352903160 0.423157010 0.633182870
0.401275860 0.452208780 0.576911550
0.489035700 0.562476920 0.410999710
0.455795250 0.504271660 0.350768520
0.458119910 0.500806280 0.469119550
0.435031710 0.666156970 0.523376480
0.436860380 0.652097380 0.301390330
0.222921270 0.546510160 0.633889550
0.203187710 0.527423010 0.478165020
0.160135210 0.346153150 0.687336130
0.196048580 0.442175260 0.760997950
0.270522340 0.330425660 0.548200550
0.191479910 0.298710830 0.543659710
0.252299960 0.388523690 0.381767030
0.197342300 0.375230470 0.375723050
0.125311420 0.513815380 0.695741110
0.102820130 0.460195910 0.622276250
0.569597880 0.364198860 0.263772210
0.624333460 0.337569770 0.290129840
0.611323550 0.269777740 0.477214790
0.505986710 0.407461560 0.418680460
0.523744920 0.396100770 0.530816440
0.508194020 0.325626450 0.465688660
0.502876860 0.179575430 0.263575030
0.502859450 0.256852710 0.204820490
0.491751010 0.255565890 0.320987690
0.591084970 0.156414730 0.383760900
0.589559130 0.202343720 0.153079250
0.672638070 0.457087900 0.541019820
0.682306190 0.485449170 0.383658120
0.614049220 0.656583930 0.604239730
0.625196020 0.541579180 0.659226260
0.561362660 0.619872300 0.416010730
0.628170740 0.689402140 0.426292840
0.605841310 0.562956250 0.268673680
0.653845400 0.604841640 0.274510630
0.715736880 0.577154370 0.651945510
0.711306800 0.653456360 0.606992720
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)
0.35299383 0.55022712 0.42216738
0.36556396 0.44123607 0.56867168
0.45722895 0.53492729 0.41166915
0.58901338 0.33242292 0.30971248
0.52502783 0.37450516 0.46334888
0.51214676 0.23271426 0.26817371
0.33392404 0.51721538 0.53325892
0.40815551 0.59249616 0.41792765
0.22867173 0.50084098 0.55587877
0.17299780 0.41785984 0.67911361
0.22460436 0.35215144 0.52332679
0.58426094 0.36586275 0.42675168
0.57302024 0.24333834 0.29171190
0.65061207 0.48573102 0.46041181
0.64155408 0.59457519 0.59781946
0.61114553 0.62052519 0.40846685
0.33719429 0.57748689 0.60851171
0.28103542 0.49534454 0.52522052
0.40984116 0.63670230 0.51317409
0.40848678 0.64350513 0.33022322
0.61296440 0.31688234 0.49473377
0.60685049 0.44101838 0.43167898
0.58815694 0.20471426 0.38606828
0.60270031 0.20623474 0.21186550
0.20905449 0.42214036 0.58731142
0.22581543 0.36468077 0.40976970
0.12548939 0.46619951 0.67202608
0.63505224 0.56683458 0.48731771
0.62230193 0.60112297 0.29889206
0.69436985 0.61443699 0.63436916
0.35254875 0.50978480 0.37215093
0.32800371 0.58730549 0.40018250
0.36096166 0.60965682 0.59541163
0.36222764 0.40023699 0.52016711
0.35290316 0.42315701 0.63318287
0.40127586 0.45220878 0.57691155
0.48903570 0.56247692 0.41099971
0.45579525 0.50427166 0.35076852
0.45811991 0.50080628 0.46911955
0.43503171 0.66615697 0.52337648
0.43686038 0.65209738 0.30139033
0.22292127 0.54651016 0.63388955
0.20318771 0.52742301 0.47816502
0.16013521 0.34615315 0.68733613
0.19604858 0.44217526 0.76099795
0.27052234 0.33042566 0.54820055
0.19147991 0.29871083 0.54365971
0.25229996 0.38852369 0.38176703
0.19734230 0.37523047 0.37572305
0.12531142 0.51381538 0.69574111
0.10282013 0.46019591 0.62227625
0.56959788 0.36419886 0.26377221
0.62433346 0.33756977 0.29012984
0.61132355 0.26977774 0.47721479
0.50598671 0.40746156 0.41868046
0.52374492 0.39610077 0.53081644
0.50819402 0.32562645 0.46568866
0.50287686 0.17957543 0.26357503
0.50285945 0.25685271 0.20482049
0.49175101 0.25556589 0.32098769
0.59108497 0.15641473 0.38376090
0.58955913 0.20234372 0.15307925
0.67263807 0.45708790 0.54101982
0.68230619 0.48544917 0.38365812
0.61404922 0.65658393 0.60423973
0.62519602 0.54157918 0.65922626
0.56136266 0.61987230 0.41601073
0.62817074 0.68940214 0.42629284
0.60584131 0.56295625 0.26867368
0.65384540 0.60484164 0.27451063
0.71573688 0.57715437 0.65194551
0.71130680 0.65345636 0.60699272
position of ions in cartesian coordinates (Angst):
10.58981490 11.00454240 6.33251070
10.96691880 8.82472140 8.53007520
13.71686850 10.69854580 6.17503725
17.67040140 6.64845840 4.64568720
15.75083490 7.49010320 6.95023320
15.36440280 4.65428520 4.02260565
10.01772120 10.34430760 7.99888380
12.24466530 11.84992320 6.26891475
6.86015190 10.01681960 8.33818155
5.18993400 8.35719680 10.18670415
6.73813080 7.04302880 7.84990185
17.52782820 7.31725500 6.40127520
17.19060720 4.86676680 4.37567850
19.51836210 9.71462040 6.90617715
19.24662240 11.89150380 8.96729190
18.33436590 12.41050380 6.12700275
10.11582870 11.54973780 9.12767565
8.43106260 9.90689080 7.87830780
12.29523480 12.73404600 7.69761135
12.25460340 12.87010260 4.95334830
18.38893200 6.33764680 7.42100655
18.20551470 8.82036760 6.47518470
17.64470820 4.09428520 5.79102420
18.08100930 4.12469480 3.17798250
6.27163470 8.44280720 8.80967130
6.77446290 7.29361540 6.14654550
3.76468170 9.32399020 10.08039120
19.05156720 11.33669160 7.30976565
18.66905790 12.02245940 4.48338090
20.83109550 12.28873980 9.51553740
10.57646250 10.19569600 5.58226395
9.84011130 11.74610980 6.00273750
10.82884980 12.19313640 8.93117445
10.86682920 8.00473980 7.80250665
10.58709480 8.46314020 9.49774305
12.03827580 9.04417560 8.65367325
14.67107100 11.24953840 6.16499565
13.67385750 10.08543320 5.26152780
13.74359730 10.01612560 7.03679325
13.05095130 13.32313940 7.85064720
13.10581140 13.04194760 4.52085495
6.68763810 10.93020320 9.50834325
6.09563130 10.54846020 7.17247530
4.80405630 6.92306300 10.31004195
5.88145740 8.84350520 11.41496925
8.11567020 6.60851320 8.22300825
5.74439730 5.97421660 8.15489565
7.56899880 7.77047380 5.72650545
5.92026900 7.50460940 5.63584575
3.75934260 10.27630760 10.43611665
3.08460390 9.20391820 9.33414375
17.08793640 7.28397720 3.95658315
18.73000380 6.75139540 4.35194760
18.33970650 5.39555480 7.15822185
15.17960130 8.14923120 6.28020690
15.71234760 7.92201540 7.96224660
15.24582060 6.51252900 6.98532990
15.08630580 3.59150860 3.95362545
15.08578350 5.13705420 3.07230735
14.75253030 5.11131780 4.81481535
17.73254910 3.12829460 5.75641350
17.68677390 4.04687440 2.29618875
20.17914210 9.14175800 8.11529730
20.46918570 9.70898340 5.75487180
18.42147660 13.13167860 9.06359595
18.75588060 10.83158360 9.88839390
16.84087980 12.39744600 6.24016095
18.84512220 13.78804280 6.39439260
18.17523930 11.25912500 4.03010520
19.61536200 12.09683280 4.11765945
21.47210640 11.54308740 9.77918265
21.33920400 13.06912720 9.10489080
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2397
Maximum index for augmentation-charges 4258 (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 : 306
total energy-change (2. order) : 0.1618556E+04 (-0.4227606E+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 = 14650.96730698
-Hartree energ DENC = -20169.19721855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69328258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02744752
eigenvalues EBANDS = -932.72950614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.55636953 eV
energy without entropy = 1618.58381705 energy(sigma->0) = 1618.56551870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320879E+04 (-0.1243656E+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 = 14650.96730698
-Hartree energ DENC = -20169.19721855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69328258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05064942
eigenvalues EBANDS = -2253.68669124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.67728138 eV
energy without entropy = 297.62663196 energy(sigma->0) = 297.66039824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6604037E+03 (-0.6572685E+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 = 14650.96730698
-Hartree energ DENC = -20169.19721855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69328258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02263468
eigenvalues EBANDS = -2914.06238656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.72642869 eV
energy without entropy = -362.74906337 energy(sigma->0) = -362.73397358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7093304E+02 (-0.7067538E+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 = 14650.96730698
-Hartree energ DENC = -20169.19721855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69328258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03018184
eigenvalues EBANDS = -2985.00297172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65946668 eV
energy without entropy = -433.68964853 energy(sigma->0) = -433.66952730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1509465E+01 (-0.1507321E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2961719 magnetization
Broyden mixing:
rms(total) = 0.42671E+01 rms(broyden)= 0.42646E+01
rms(prec ) = 0.44274E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20169.19721855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69328258
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03035567
eigenvalues EBANDS = -2986.51261054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16893168 eV
energy without entropy = -435.19928734 energy(sigma->0) = -435.17905023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606403E+02 (-0.1507470E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3957360 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20596.08871207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04591135
PAW double counting = 10128.39758775 -9982.91902392
entropy T*S EENTRO = 0.04370919
eigenvalues EBANDS = -2533.79338413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10489925 eV
energy without entropy = -389.14860844 energy(sigma->0) = -389.11946898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3505297E+01 (-0.1242076E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1022427 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20736.10317883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24973744
PAW double counting = 15032.74011687 -14887.97816329
entropy T*S EENTRO = 0.04594696
eigenvalues EBANDS = -2397.76307375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59960202 eV
energy without entropy = -385.64554898 energy(sigma->0) = -385.61491767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1434634E+01 (-0.2841691E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1982321 magnetization
Broyden mixing:
rms(total) = 0.43595E+00 rms(broyden)= 0.43586E+00
rms(prec ) = 0.45479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
2.2330 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20806.63195360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24411996
PAW double counting = 17257.19834441 -17112.64586358
entropy T*S EENTRO = 0.02815115
eigenvalues EBANDS = -2329.56677940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16496849 eV
energy without entropy = -384.19311963 energy(sigma->0) = -384.17435220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5540486E+00 (-0.1024066E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1711858 magnetization
Broyden mixing:
rms(total) = 0.11145E+00 rms(broyden)= 0.11129E+00
rms(prec ) = 0.13116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
2.3030 1.1238 0.9759 0.9759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20885.20098152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32303925
PAW double counting = 18893.43349537 -18749.17396860
entropy T*S EENTRO = 0.01869435
eigenvalues EBANDS = -2254.22021129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61091986 eV
energy without entropy = -383.62961421 energy(sigma->0) = -383.61715131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8210555E-01 (-0.1576463E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1587104 magnetization
Broyden mixing:
rms(total) = 0.77410E-01 rms(broyden)= 0.77312E-01
rms(prec ) = 0.93274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
2.2367 1.3675 1.0239 1.0239 0.7029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20905.58316471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97461515
PAW double counting = 19024.01479541 -18879.73125955
entropy T*S EENTRO = 0.04170948
eigenvalues EBANDS = -2234.45452266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52881431 eV
energy without entropy = -383.57052379 energy(sigma->0) = -383.54271747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2334671E-01 (-0.3331426E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1562645 magnetization
Broyden mixing:
rms(total) = 0.52554E-01 rms(broyden)= 0.52529E-01
rms(prec ) = 0.68069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
2.1150 2.1150 1.1838 1.1838 0.9935 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20918.12225102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20263425
PAW double counting = 19002.97870377 -18858.63795696
entropy T*S EENTRO = 0.04464543
eigenvalues EBANDS = -2222.18025565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50546761 eV
energy without entropy = -383.55011303 energy(sigma->0) = -383.52034941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1835189E-01 (-0.8791748E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1552058 magnetization
Broyden mixing:
rms(total) = 0.50129E-01 rms(broyden)= 0.50005E-01
rms(prec ) = 0.60960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.1500 2.1500 1.2071 1.2071 1.0072 0.8179 0.4649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20941.09661398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64770580
PAW double counting = 18994.93641429 -18850.52170713
entropy T*S EENTRO = 0.04565142
eigenvalues EBANDS = -2199.70757869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48711572 eV
energy without entropy = -383.53276714 energy(sigma->0) = -383.50233286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6062212E-02 (-0.2255593E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1527808 magnetization
Broyden mixing:
rms(total) = 0.23741E-01 rms(broyden)= 0.23660E-01
rms(prec ) = 0.34825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
2.6586 2.6586 1.1025 1.1025 0.9357 0.9357 0.8600 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20947.06645152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75604219
PAW double counting = 18995.48011412 -18851.05916866
entropy T*S EENTRO = 0.04632304
eigenvalues EBANDS = -2193.84692525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48105350 eV
energy without entropy = -383.52737655 energy(sigma->0) = -383.49649452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2313027E-02 (-0.1169106E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1518741 magnetization
Broyden mixing:
rms(total) = 0.28718E-01 rms(broyden)= 0.28668E-01
rms(prec ) = 0.35994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.8926 2.6069 1.0268 1.0268 1.1353 1.1353 1.0252 0.6159 0.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20961.07118655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95011124
PAW double counting = 18961.60373566 -18817.14364591
entropy T*S EENTRO = 0.04823716
eigenvalues EBANDS = -2180.07963071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48336653 eV
energy without entropy = -383.53160370 energy(sigma->0) = -383.49944559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5485613E-02 (-0.1514240E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1499759 magnetization
Broyden mixing:
rms(total) = 0.20764E-01 rms(broyden)= 0.20603E-01
rms(prec ) = 0.25920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
3.1123 2.5228 1.2628 1.2628 0.9908 0.9908 0.9540 0.9540 0.5283 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20967.00538516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02536601
PAW double counting = 18957.44781622 -18812.98421436
entropy T*S EENTRO = 0.04871959
eigenvalues EBANDS = -2174.23016703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48885215 eV
energy without entropy = -383.53757174 energy(sigma->0) = -383.50509201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6808924E-02 (-0.5338668E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1493577 magnetization
Broyden mixing:
rms(total) = 0.15116E-01 rms(broyden)= 0.15084E-01
rms(prec ) = 0.19704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
3.3651 2.4787 1.0612 1.0612 1.3899 1.3222 1.1429 0.8303 0.8303 0.4947
0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20971.60735312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07033109
PAW double counting = 18952.79550905 -18808.33142994
entropy T*S EENTRO = 0.04954961
eigenvalues EBANDS = -2169.68128033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49566107 eV
energy without entropy = -383.54521068 energy(sigma->0) = -383.51217761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1191114E-01 (-0.6169794E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1494270 magnetization
Broyden mixing:
rms(total) = 0.15381E-01 rms(broyden)= 0.15324E-01
rms(prec ) = 0.18620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
3.9457 2.4253 2.0644 1.1033 1.1033 1.1110 1.1110 1.0140 0.6899 0.6899
0.4640 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20978.43975852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11673972
PAW double counting = 18943.97074479 -18799.50471504
entropy T*S EENTRO = 0.05239552
eigenvalues EBANDS = -2162.91199124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50757221 eV
energy without entropy = -383.55996772 energy(sigma->0) = -383.52503738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6140191E-02 (-0.4319756E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1491181 magnetization
Broyden mixing:
rms(total) = 0.12968E-01 rms(broyden)= 0.12895E-01
rms(prec ) = 0.14985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
4.3118 2.4776 2.0802 1.0655 1.0655 1.1530 1.0342 1.0342 0.8241 0.6214
0.6214 0.3963 0.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20982.61083232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14365065
PAW double counting = 18939.72240715 -18795.25420752
entropy T*S EENTRO = 0.05156286
eigenvalues EBANDS = -2158.77530580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51371240 eV
energy without entropy = -383.56527526 energy(sigma->0) = -383.53090002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2552937E-02 (-0.1120491E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1494403 magnetization
Broyden mixing:
rms(total) = 0.75757E-02 rms(broyden)= 0.75362E-02
rms(prec ) = 0.92984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
4.7505 2.3927 2.3927 1.1180 1.1180 1.0879 1.0879 1.0770 0.8444 0.8444
0.7213 0.5189 0.3627 0.3627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20984.20531322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14976763
PAW double counting = 18936.94946324 -18792.47916645
entropy T*S EENTRO = 0.05216418
eigenvalues EBANDS = -2157.19219331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51626534 eV
energy without entropy = -383.56842952 energy(sigma->0) = -383.53365340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.4772461E-02 (-0.4188588E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491255 magnetization
Broyden mixing:
rms(total) = 0.55795E-02 rms(broyden)= 0.55630E-02
rms(prec ) = 0.69605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
5.6296 2.6652 2.3379 1.3964 1.3964 1.1512 1.0340 1.0340 0.9140 0.9140
0.8047 0.8047 0.5367 0.3619 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20985.96698010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15631454
PAW double counting = 18939.14118839 -18794.67075524
entropy T*S EENTRO = 0.05178909
eigenvalues EBANDS = -2155.44160705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52103780 eV
energy without entropy = -383.57282689 energy(sigma->0) = -383.53830083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7145914E-02 (-0.5029311E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489639 magnetization
Broyden mixing:
rms(total) = 0.31775E-02 rms(broyden)= 0.31621E-02
rms(prec ) = 0.39778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4601
6.2674 2.8804 2.3984 1.4658 1.4658 1.2643 1.0412 1.0412 1.0023 1.0023
0.7769 0.7512 0.7512 0.5320 0.3608 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20987.87489453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15416801
PAW double counting = 18941.72492929 -18797.25340480
entropy T*S EENTRO = 0.05183539
eigenvalues EBANDS = -2153.53982965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52818371 eV
energy without entropy = -383.58001910 energy(sigma->0) = -383.54546218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4143367E-02 (-0.3494503E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489761 magnetization
Broyden mixing:
rms(total) = 0.33614E-02 rms(broyden)= 0.33485E-02
rms(prec ) = 0.39543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
6.6923 3.1949 2.4491 1.5331 1.5331 1.1530 1.1530 1.2434 1.2434 0.9856
0.7980 0.7980 0.8126 0.8126 0.5275 0.3601 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20988.65218691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14891543
PAW double counting = 18943.43969538 -18798.96797871
entropy T*S EENTRO = 0.05152949
eigenvalues EBANDS = -2152.76131433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53232708 eV
energy without entropy = -383.58385657 energy(sigma->0) = -383.54950358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3585365E-02 (-0.2289149E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490717 magnetization
Broyden mixing:
rms(total) = 0.24481E-02 rms(broyden)= 0.24470E-02
rms(prec ) = 0.27773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
7.2565 3.5912 2.2288 2.0707 1.4021 1.4021 1.3979 1.0353 1.0353 1.0163
1.0163 0.7568 0.7568 0.9367 0.7622 0.5295 0.3602 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.04374859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14280349
PAW double counting = 18944.99004674 -18800.51795444
entropy T*S EENTRO = 0.05157139
eigenvalues EBANDS = -2152.36764361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53591244 eV
energy without entropy = -383.58748383 energy(sigma->0) = -383.55310291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1350654E-02 (-0.5871459E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490189 magnetization
Broyden mixing:
rms(total) = 0.11556E-02 rms(broyden)= 0.11508E-02
rms(prec ) = 0.13352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5911
7.6644 3.8206 2.4144 2.4144 1.5535 1.5535 1.1327 1.1327 1.1139 1.1139
0.7897 0.7897 0.9055 0.9055 0.8387 0.8387 0.5290 0.3602 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.26100966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14056717
PAW double counting = 18944.76801197 -18800.29572743
entropy T*S EENTRO = 0.05165451
eigenvalues EBANDS = -2152.14977223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53726310 eV
energy without entropy = -383.58891761 energy(sigma->0) = -383.55448127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7685115E-03 (-0.4742108E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489275 magnetization
Broyden mixing:
rms(total) = 0.72235E-03 rms(broyden)= 0.71877E-03
rms(prec ) = 0.84715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
7.8848 4.1228 2.3813 2.3813 1.5794 1.5794 1.0823 1.0823 1.1075 1.1075
1.0125 1.0125 1.0172 0.7773 0.7773 0.8225 0.8225 0.5288 0.3602 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.33374558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13904718
PAW double counting = 18944.15986263 -18799.68744951
entropy T*S EENTRO = 0.05171040
eigenvalues EBANDS = -2152.07646930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53803161 eV
energy without entropy = -383.58974201 energy(sigma->0) = -383.55526841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3136347E-03 (-0.9706184E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489157 magnetization
Broyden mixing:
rms(total) = 0.56938E-03 rms(broyden)= 0.56771E-03
rms(prec ) = 0.67121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
8.2254 4.5810 2.5902 2.5902 1.6153 1.6153 1.1132 1.1132 1.1361 1.1361
1.1743 1.1743 0.9876 0.7887 0.7887 0.8232 0.8232 0.7633 0.5289 0.3602
0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.37232500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13855782
PAW double counting = 18944.17556898 -18799.70332464
entropy T*S EENTRO = 0.05170462
eigenvalues EBANDS = -2152.03753960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53834524 eV
energy without entropy = -383.59004987 energy(sigma->0) = -383.55558012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3560873E-03 (-0.1499299E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489312 magnetization
Broyden mixing:
rms(total) = 0.70773E-03 rms(broyden)= 0.70703E-03
rms(prec ) = 0.80345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.4621 4.8857 2.6418 2.6418 1.9184 1.9184 1.1112 1.1112 1.2144 1.2144
1.1030 1.1030 0.9882 0.8832 0.8832 0.7805 0.7805 0.7733 0.7733 0.5288
0.3602 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.38433455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13802008
PAW double counting = 18943.99802566 -18799.52572338
entropy T*S EENTRO = 0.05173538
eigenvalues EBANDS = -2152.02543710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53870133 eV
energy without entropy = -383.59043672 energy(sigma->0) = -383.55594646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1639232E-03 (-0.6494266E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489292 magnetization
Broyden mixing:
rms(total) = 0.37749E-03 rms(broyden)= 0.37712E-03
rms(prec ) = 0.43434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
8.5093 5.2047 2.7599 2.5917 2.0165 2.0165 1.1171 1.1171 1.1407 1.1407
1.1229 1.1229 1.1155 0.9685 0.9685 0.7823 0.7823 0.8115 0.8115 0.7458
0.5288 0.3602 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.41128949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13809427
PAW double counting = 18943.99248901 -18799.52024109
entropy T*S EENTRO = 0.05171337
eigenvalues EBANDS = -2151.99864389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53886526 eV
energy without entropy = -383.59057863 energy(sigma->0) = -383.55610305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6579873E-04 (-0.2598170E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489211 magnetization
Broyden mixing:
rms(total) = 0.13781E-03 rms(broyden)= 0.13492E-03
rms(prec ) = 0.17010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6792
8.6595 5.3681 3.1877 2.5127 1.7657 1.7657 1.7157 1.1432 1.1432 1.3914
1.2189 1.2189 0.9830 0.9830 1.0434 0.7836 0.7836 0.8955 0.8955 0.7961
0.7961 0.5288 0.3602 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.41253635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13805564
PAW double counting = 18943.95153161 -18799.47932928
entropy T*S EENTRO = 0.05169383
eigenvalues EBANDS = -2151.99735908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53893105 eV
energy without entropy = -383.59062488 energy(sigma->0) = -383.55616233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5832067E-04 (-0.2240053E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489114 magnetization
Broyden mixing:
rms(total) = 0.18174E-03 rms(broyden)= 0.18115E-03
rms(prec ) = 0.20622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
8.6883 5.7298 3.2698 2.5131 2.1465 1.9695 1.9695 1.1088 1.1088 1.2656
1.1609 1.1609 1.0897 1.0897 1.0264 1.0264 0.7829 0.7829 0.8471 0.8471
0.7843 0.7843 0.5288 0.3602 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.42140754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13816194
PAW double counting = 18943.84087529 -18799.36864831
entropy T*S EENTRO = 0.05169458
eigenvalues EBANDS = -2151.98867791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53898937 eV
energy without entropy = -383.59068395 energy(sigma->0) = -383.55622090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2180611E-04 (-0.9081821E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489059 magnetization
Broyden mixing:
rms(total) = 0.16276E-03 rms(broyden)= 0.16271E-03
rms(prec ) = 0.17989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
8.8221 5.8667 3.8716 2.6359 2.3597 1.9295 1.9295 1.1784 1.1784 1.1819
1.1819 1.3048 1.1461 1.1461 0.9272 0.9272 0.9598 0.9598 0.7828 0.7828
0.8365 0.8365 0.7633 0.5288 0.3602 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.42169760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13817096
PAW double counting = 18943.89419743 -18799.42199024
entropy T*S EENTRO = 0.05169841
eigenvalues EBANDS = -2151.98840271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53901118 eV
energy without entropy = -383.59070959 energy(sigma->0) = -383.55624398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1501399E-04 (-0.7204014E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489126 magnetization
Broyden mixing:
rms(total) = 0.55146E-04 rms(broyden)= 0.54563E-04
rms(prec ) = 0.62366E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
8.8839 6.1740 3.8658 2.5082 2.5082 1.9551 1.9551 1.2102 1.2102 1.2197
1.2197 1.2775 1.0820 1.0820 1.1027 1.1027 0.7824 0.7824 0.9682 0.9682
0.8730 0.8730 0.7749 0.7749 0.5288 0.3602 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.42410571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13816013
PAW double counting = 18943.89967970 -18799.42745833
entropy T*S EENTRO = 0.05170151
eigenvalues EBANDS = -2151.98601607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53902620 eV
energy without entropy = -383.59072771 energy(sigma->0) = -383.55626003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3991478E-05 (-0.3193303E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489126 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14650.96730698
-Hartree energ DENC = -20989.42289579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13812706
PAW double counting = 18943.90512311 -18799.43290803
entropy T*S EENTRO = 0.05169957
eigenvalues EBANDS = -2151.98718867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53903019 eV
energy without entropy = -383.59072975 energy(sigma->0) = -383.55626338
--------------------------------------------------------------------------------------------------------
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 -57.6043 2 -57.5335 3 -57.8878 4 -57.6748 5 -57.6007
6 -58.0140 7 -93.1812 8 -93.4598 9 -93.3282 10 -93.0535
11 -93.0080 12 -93.2140 13 -93.5787 14 -93.2322 15 -93.0307
16 -93.0328 17 -79.4830 18 -79.9411 19 -80.3946 20 -80.1458
21 -79.5412 22 -79.8730 23 -80.4955 24 -80.2761 25 -72.2332
26 -72.4104 27 -72.5525 28 -72.0721 29 -72.3706 30 -72.5298
31 -41.7105 32 -41.6296 33 -43.5331 34 -41.3447 35 -41.2923
36 -41.3733 37 -41.6792 38 -41.7195 39 -41.6628 40 -44.7426
41 -44.5631 42 -40.0845 43 -39.9855 44 -40.0548 45 -40.0468
46 -39.9586 47 -40.0397 48 -43.1132 49 -43.1329 50 -43.2396
51 -43.2582 52 -41.7997 53 -41.7052 54 -43.6213 55 -41.4344
56 -41.3759 57 -41.4469 58 -41.7999 59 -41.8525 60 -41.7854
61 -44.8091 62 -44.7133 63 -40.0299 64 -39.9444 65 -40.0943
66 -40.0564 67 -40.0275 68 -40.0158 69 -43.1344 70 -43.1084
71 -43.2119 72 -43.2260
E-fermi : -5.4011 XC(G=0): -1.0416 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0573 2.00000
2 -24.9048 2.00000
3 -24.4938 2.00000
4 -24.3994 2.00000
5 -24.2274 2.00000
6 -24.2244 2.00000
7 -23.7004 2.00000
8 -23.6961 2.00000
9 -20.7350 2.00000
10 -20.7110 2.00000
11 -20.5484 2.00000
12 -20.5409 2.00000
13 -19.7886 2.00000
14 -19.7244 2.00000
15 -17.3076 2.00000
16 -17.2118 2.00000
17 -16.8170 2.00000
18 -16.7262 2.00000
19 -16.4124 2.00000
20 -16.3473 2.00000
21 -13.7533 2.00000
22 -13.7085 2.00000
23 -13.4305 2.00000
24 -13.3323 2.00000
25 -13.0220 2.00000
26 -12.9416 2.00000
27 -12.5295 2.00000
28 -12.4052 2.00000
29 -12.3848 2.00000
30 -12.3611 2.00000
31 -11.7863 2.00000
32 -11.7830 2.00000
33 -11.6544 2.00000
34 -11.6183 2.00000
35 -11.5299 2.00000
36 -11.5129 2.00000
37 -10.6686 2.00000
38 -10.6663 2.00000
39 -10.2889 2.00000
40 -10.2215 2.00000
41 -10.0183 2.00000
42 -9.9737 2.00000
43 -9.8653 2.00000
44 -9.8495 2.00000
45 -9.7841 2.00000
46 -9.7770 2.00000
47 -9.6890 2.00000
48 -9.6184 2.00000
49 -9.5003 2.00000
50 -9.4693 2.00000
51 -9.3859 2.00000
52 -9.3407 2.00000
53 -9.2500 2.00000
54 -9.1974 2.00000
55 -9.1394 2.00000
56 -9.1119 2.00000
57 -8.8382 2.00000
58 -8.8243 2.00000
59 -8.7456 2.00000
60 -8.6646 2.00000
61 -8.6102 2.00000
62 -8.5147 2.00000
63 -8.2913 2.00000
64 -8.2572 2.00000
65 -8.1817 2.00000
66 -8.1637 2.00000
67 -8.0174 2.00000
68 -7.9944 2.00000
69 -7.8407 2.00000
70 -7.7798 2.00000
71 -7.6727 2.00000
72 -7.5995 2.00000
73 -7.4583 2.00000
74 -7.3828 2.00000
75 -7.3004 2.00000
76 -7.2955 2.00000
77 -7.2189 2.00000
78 -7.0890 2.00000
79 -7.0696 2.00000
80 -7.0462 2.00000
81 -6.8780 2.00000
82 -6.8150 2.00000
83 -6.7334 2.00000
84 -6.6377 2.00000
85 -6.3060 2.00000
86 -6.2193 2.00000
87 -6.0385 2.00006
88 -6.0165 2.00012
89 -5.6273 2.06785
90 -5.6226 2.06597
91 -5.5613 1.98050
92 -5.5319 1.88550
93 -0.9133 -0.00000
94 -0.7134 -0.00000
95 -0.5048 -0.00000
96 -0.4827 -0.00000
97 -0.3092 -0.00000
98 -0.2705 -0.00000
99 -0.0980 -0.00000
100 -0.0432 0.00000
101 0.0600 0.00000
102 0.2014 0.00000
103 0.2266 0.00000
104 0.2557 0.00000
105 0.3002 0.00000
106 0.3534 0.00000
107 0.4068 0.00000
108 0.4249 0.00000
109 0.4839 0.00000
110 0.4947 0.00000
111 0.5218 0.00000
112 0.5808 0.00000
113 0.6005 0.00000
114 0.6736 0.00000
115 0.7023 0.00000
116 0.7136 0.00000
117 0.7351 0.00000
118 0.7846 0.00000
119 0.8141 0.00000
120 0.8283 0.00000
121 0.8591 0.00000
122 0.8816 0.00000
123 0.9160 0.00000
124 0.9262 0.00000
125 1.0009 0.00000
126 1.0250 0.00000
127 1.0577 0.00000
128 1.0654 0.00000
129 1.0815 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.081 1.332 -0.012 0.155 0.085 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.115 0.085 0.003 -0.006 1.594 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3041.72034 5493.08953 6116.14500 998.41736 1052.35630 -875.02538
Hartree 5120.34734 7520.09898 8348.97218 769.21146 887.86262 -834.80924
E(xc) -724.05310 -723.59288 -724.08010 0.70873 0.39796 0.00967
Local -10142.61222-14975.96368-16469.46930 -1725.07448 -1926.78760 1722.37474
n-local -63.50757 -63.65088 -66.35593 0.28860 0.67620 1.13078
augment 10.08275 9.32745 11.89926 -2.12617 -0.62312 -0.49470
Kinetic 2734.10737 2716.94748 2758.58571 -41.40631 -13.91339 -12.96980
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1523466 -10.9812575 -11.5404460 0.0191892 -0.0310231 0.2160725
in kB -1.9853374 -1.9548802 -2.0544268 0.0034161 -0.0055227 0.0384652
external PRESSURE = -1.9982148 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
-----------------------------------------------------------------------------------------------
0.869E+02 -.159E+02 0.116E+03 -.855E+02 0.158E+02 -.113E+03 -.139E+01 0.170E+00 -.336E+01 0.769E-04 -.864E-05 -.531E-05
-.275E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.764E+02 0.172E+01 -.246E+01 0.782E+00 0.865E-04 -.819E-05 0.815E-04
-.492E+02 0.115E+02 0.428E+02 0.469E+02 -.974E+01 -.424E+02 0.222E+01 -.180E+01 -.388E+00 -.189E-04 -.768E-05 0.903E-05
-.629E+02 -.882E+01 0.122E+03 0.618E+02 0.733E+01 -.119E+03 0.112E+01 0.148E+01 -.327E+01 -.563E-04 -.328E-05 0.317E-04
0.882E+02 0.403E+02 -.647E+02 -.852E+02 -.404E+02 0.638E+02 -.305E+01 0.117E+00 0.849E+00 -.933E-04 -.220E-04 0.715E-04
0.119E+03 0.875E+02 0.717E+02 -.116E+03 -.873E+02 -.708E+02 -.295E+01 -.227E+00 -.838E+00 -.153E-04 0.767E-04 0.579E-04
0.973E+01 0.212E+02 -.205E+01 -.612E+01 -.214E+02 0.200E+01 -.356E+01 0.167E+00 0.496E-01 0.185E-03 0.474E-04 0.712E-04
0.289E+01 -.246E+02 0.583E+02 -.230E+01 0.212E+02 -.591E+02 -.557E+00 0.338E+01 0.835E+00 0.548E-04 -.305E-04 0.803E-04
0.173E+03 -.127E+03 -.125E+02 -.176E+03 0.129E+03 0.131E+02 0.236E+01 -.205E+01 -.590E+00 -.680E-05 0.212E-04 -.346E-04
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0.371E+01 0.358E+02 0.679E+01 -.596E+01 -.382E+02 -.704E+01 0.227E+01 0.237E+01 0.244E+00 -.105E-03 -.210E-03 0.933E-04
0.142E+02 0.503E+02 0.765E+02 -.167E+02 -.483E+02 -.774E+02 0.251E+01 -.199E+01 0.909E+00 -.169E-04 0.246E-04 0.127E-03
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-.144E+02 -.737E+02 -.133E+03 0.132E+02 0.741E+02 0.135E+03 0.105E+01 -.426E+00 -.229E+01 0.229E-03 0.103E-03 0.160E-03
-.944E+01 -.175E+03 0.175E+02 0.876E+01 0.176E+03 -.187E+02 0.719E+00 -.150E+01 0.106E+01 -.102E-03 0.316E-04 0.170E-03
0.108E+03 -.187E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.151E+01 -.286E+02 0.127E-03 -.612E-04 0.118E-03
0.143E+03 -.402E+01 0.483E+02 -.142E+03 -.582E+01 -.593E+02 -.105E+01 0.983E+01 0.110E+02 0.575E-04 -.207E-04 -.304E-05
-.148E+02 -.250E+03 -.160E+03 -.143E+02 0.242E+03 0.178E+03 0.291E+02 0.798E+01 -.172E+02 0.123E-03 -.787E-04 0.473E-04
0.765E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.355E+02 -.119E+02 0.704E+01 0.761E-04 -.205E-03 0.718E-04
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-.925E+02 0.252E+03 -.141E+03 0.969E+02 -.227E+03 0.166E+03 -.441E+01 -.246E+02 -.251E+02 -.598E-04 0.810E-04 0.144E-03
-.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.105E+02 -.143E+02 -.738E-04 0.911E-04 0.978E-04
0.128E+03 0.631E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.327E+00 0.154E+01 -.657E+00 0.189E-03 -.844E-04 -.166E-03
0.102E+03 0.131E+03 0.161E+03 -.997E+02 -.146E+03 -.159E+03 -.235E+01 0.151E+02 -.268E+01 0.198E-04 -.351E-04 -.740E-04
0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.213E+02 0.795E+02 -.310E+00 0.960E+01 -.934E+01 0.646E-04 0.756E-04 -.180E-03
-.108E+03 -.944E+02 -.413E+02 0.109E+03 0.953E+02 0.412E+02 -.552E+00 -.867E+00 0.312E+00 0.897E-04 0.678E-04 0.355E-03
-.820E+02 -.126E+03 0.177E+03 0.742E+02 0.139E+03 -.177E+03 0.775E+01 -.133E+02 -.213E+00 -.282E-04 -.116E-03 0.146E-04
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0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.117E+00 0.384E+01 0.360E+01 0.166E-04 0.112E-05 -.761E-05
0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.571E+02 -.463E+02 0.360E+01 -.352E+01 0.161E+01 0.247E-04 -.172E-04 0.109E-05
-.394E+02 -.849E+02 -.285E+02 0.452E+02 0.903E+02 0.271E+02 -.580E+01 -.539E+01 0.144E+01 0.197E-05 -.334E-04 0.167E-04
0.210E+01 0.715E+02 0.270E+02 -.258E+01 -.756E+02 -.305E+02 0.482E+00 0.404E+01 0.350E+01 0.177E-04 0.505E-05 0.178E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.184E+01 0.179E+01 -.474E+01 0.223E-04 -.329E-05 0.325E-04
-.536E+02 0.151E+02 -.303E+02 0.588E+02 -.141E+02 0.310E+02 -.522E+01 -.102E+01 -.650E+00 0.182E-04 -.110E-05 0.262E-04
-.518E+02 -.340E+02 0.766E+01 0.565E+02 0.367E+02 -.769E+01 -.469E+01 -.262E+01 0.302E-01 -.234E-04 -.565E-05 0.825E-05
-.285E+00 0.333E+02 0.646E+02 0.109E+00 -.363E+02 -.691E+02 0.177E+00 0.300E+01 0.444E+01 -.563E-05 -.903E-06 -.102E-04
-.982E+01 0.346E+02 -.418E+02 0.100E+02 -.380E+02 0.460E+02 -.184E+00 0.337E+01 -.423E+01 -.145E-06 0.538E-05 0.111E-04
-.733E+02 -.913E+02 -.356E+02 0.797E+02 0.964E+02 0.371E+02 -.635E+01 -.511E+01 -.150E+01 -.262E-04 -.500E-04 0.822E-05
-.733E+02 -.475E+02 0.711E+02 0.804E+02 0.491E+02 -.750E+02 -.714E+01 -.161E+01 0.387E+01 0.129E-04 -.435E-04 0.141E-04
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.309E+00 -.192E+01 -.241E+01 0.332E-04 0.584E-05 0.442E-05
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.242E+01 0.482E-05 -.117E-04 -.208E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.818E+00 0.299E+01 -.289E+00 0.487E-04 -.346E-04 -.754E-05
0.209E+01 -.337E+01 -.554E+02 -.638E+00 0.436E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.832E-04 -.104E-04 0.325E-04
-.185E+02 0.493E+02 -.138E+02 0.214E+02 -.502E+02 0.146E+02 -.285E+01 0.911E+00 -.779E+00 0.281E-05 -.343E-05 -.867E-05
0.394E+02 0.564E+02 -.506E+01 -.414E+02 -.586E+02 0.568E+01 0.204E+01 0.225E+01 -.629E+00 0.283E-04 0.115E-04 -.276E-04
-.354E+02 -.108E+02 0.613E+02 0.410E+02 0.141E+02 -.643E+02 -.566E+01 -.328E+01 0.300E+01 -.699E-04 -.407E-04 0.273E-04
0.832E+02 0.127E+01 0.624E+02 -.892E+02 0.128E+00 -.661E+02 0.603E+01 -.139E+01 0.365E+01 0.819E-04 -.136E-04 0.428E-04
0.333E+02 -.777E+02 -.370E+02 -.334E+02 0.844E+02 0.396E+02 0.673E-01 -.673E+01 -.262E+01 0.514E-05 0.931E-04 0.906E-05
0.833E+02 0.415E+01 0.468E+02 -.882E+02 -.504E+01 -.520E+02 0.487E+01 0.896E+00 0.524E+01 -.662E-04 0.237E-05 -.102E-03
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.183E-04 0.182E-05 0.418E-05
-.824E+02 -.490E+01 0.437E+02 0.875E+02 0.542E+01 -.451E+02 -.507E+01 -.517E+00 0.143E+01 -.298E-04 -.346E-05 0.134E-04
-.309E+02 0.101E+03 -.194E+02 0.306E+02 -.109E+03 0.174E+02 0.279E+00 0.782E+01 0.201E+01 -.129E-04 0.497E-04 0.312E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.147E-04 -.705E-05 0.157E-04
0.149E+02 -.950E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.203E+00 -.210E+01 -.495E+01 -.221E-04 -.760E-05 0.176E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.226E+00 -.282E-05 0.175E-04 0.213E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.159E+02 0.141E+01 0.518E+01 0.335E+00 0.667E-05 0.366E-04 0.139E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 -.449E-05 0.234E-04 0.116E-04
0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.222E+00 0.283E+02 0.304E+01 -.222E+01 -.386E+01 0.224E-05 0.196E-04 0.109E-04
-.220E+02 0.126E+03 -.137E+02 0.228E+02 -.134E+03 0.136E+02 -.839E+00 0.825E+01 0.978E-01 -.145E-04 0.964E-04 0.307E-04
0.162E+02 0.296E+02 0.111E+03 -.193E+02 -.303E+02 -.119E+03 0.316E+01 0.790E+00 0.764E+01 -.132E-04 0.149E-04 0.770E-05
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.423E+02 -.136E+01 0.125E+01 -.249E+01 0.152E-04 0.132E-04 0.237E-04
-.689E+02 0.216E+01 0.334E+02 0.708E+02 -.218E+01 -.357E+02 -.196E+01 0.774E-02 0.237E+01 0.187E-04 -.547E-05 0.258E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.534E+02 0.265E+02 0.170E+01 -.255E+01 -.254E+00 0.261E-04 -.180E-04 0.159E-04
0.198E+01 0.145E+02 -.518E+02 -.303E+01 -.168E+02 0.537E+02 0.105E+01 0.221E+01 -.194E+01 0.181E-04 0.290E-04 -.919E-05
0.254E+02 -.327E+02 0.131E+01 -.284E+02 0.327E+02 -.107E+01 0.298E+01 0.942E-02 -.226E+00 -.343E-04 0.996E-07 0.357E-04
-.229E+02 -.640E+02 0.756E+00 0.239E+02 0.668E+02 -.214E+00 -.102E+01 -.285E+01 -.521E+00 -.612E-05 -.329E-05 0.517E-04
0.201E+02 0.334E+02 0.660E+02 -.237E+02 -.388E+02 -.692E+02 0.356E+01 0.535E+01 0.327E+01 -.418E-04 -.394E-04 -.248E-04
-.889E+02 -.246E+02 0.534E+02 0.956E+02 0.252E+02 -.560E+02 -.665E+01 -.610E+00 0.264E+01 0.217E-04 -.142E-04 -.237E-05
-.780E+02 0.419E+02 -.376E+02 0.825E+02 -.472E+02 0.396E+02 -.450E+01 0.524E+01 -.197E+01 -.836E-04 0.909E-04 -.402E-04
-.669E+02 -.725E+02 0.139E+02 0.705E+02 0.781E+02 -.167E+02 -.356E+01 -.557E+01 0.281E+01 -.731E-04 -.102E-03 0.573E-04
-----------------------------------------------------------------------------------------------
-.433E+02 0.223E+02 0.919E+02 0.995E-13 0.256E-12 0.110E-12 0.433E+02 -.222E+02 -.919E+02 0.971E-03 -.440E-03 0.201E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58981 11.00454 6.33251 -0.017351 -0.003133 0.006232
10.96692 8.82472 8.53008 -0.009153 -0.004076 0.000894
13.71687 10.69855 6.17504 -0.016764 0.008663 -0.002969
17.67040 6.64846 4.64569 -0.006852 -0.019455 -0.003839
15.75083 7.49010 6.95023 -0.010312 -0.009790 0.008145
15.36440 4.65429 4.02261 -0.008319 -0.007577 -0.001704
10.01772 10.34431 7.99888 0.044467 0.009715 -0.003121
12.24467 11.84992 6.26891 0.034993 0.013074 -0.003721
6.86015 10.01682 8.33818 0.053033 0.032477 -0.013447
5.18993 8.35720 10.18670 0.001617 -0.004310 0.013692
6.73813 7.04303 7.84990 0.004642 -0.017343 -0.000478
17.52783 7.31725 6.40128 0.014706 0.041500 -0.006310
17.19061 4.86677 4.37568 0.009611 0.010156 -0.005358
19.51836 9.71462 6.90618 -0.009636 0.067539 -0.055630
19.24662 11.89150 8.96729 -0.145630 -0.068188 -0.138787
18.33437 12.41050 6.12700 0.037416 0.003841 -0.170871
10.11583 11.54974 9.12768 0.003238 0.006156 0.001754
8.43106 9.90689 7.87831 -0.067713 -0.012663 0.008155
12.29523 12.73405 7.69761 -0.005952 0.005416 0.003539
12.25460 12.87010 4.95335 0.006911 0.004587 0.006652
18.38893 6.33765 7.42101 0.008204 0.004441 0.004088
18.20551 8.82037 6.47518 -0.017429 -0.046857 0.010464
17.64471 4.09429 5.79102 -0.000467 0.003899 0.004146
18.08101 4.12469 3.17798 -0.000717 -0.002411 0.011777
6.27163 8.44281 8.80967 -0.007642 -0.002765 0.002581
6.77446 7.29362 6.14655 0.002899 0.011207 0.001791
3.76468 9.32399 10.08039 0.006209 0.010764 -0.000125
19.05157 11.33669 7.30977 0.069972 0.005061 0.168605
18.66906 12.02246 4.48338 -0.029211 0.051512 0.044144
20.83110 12.28874 9.51554 0.061470 -0.008466 -0.002061
10.57646 10.19570 5.58226 0.005694 -0.001743 -0.000004
9.84011 11.74611 6.00274 -0.004671 -0.001165 -0.000497
10.82885 12.19314 8.93117 -0.001991 -0.004413 0.000666
10.86683 8.00474 7.80251 0.000508 0.000604 0.002724
10.58709 8.46314 9.49774 0.002923 0.000863 -0.000412
12.03828 9.04418 8.65367 0.001329 -0.000815 0.000653
14.67107 11.24954 6.16500 0.004292 0.008928 -0.001631
13.67386 10.08543 5.26153 0.001280 0.001373 -0.006252
13.74360 10.01613 7.03679 -0.006270 0.001436 0.007449
13.05095 13.32314 7.85065 -0.005734 -0.001470 -0.002345
13.10581 13.04195 4.52085 -0.016664 -0.000664 0.007779
6.68764 10.93020 9.50834 -0.001643 -0.004983 -0.001449
6.09563 10.54846 7.17248 -0.004726 -0.001244 -0.002107
4.80406 6.92306 10.31004 -0.001999 0.001256 -0.000446
5.88146 8.84351 11.41497 0.006614 0.005496 -0.000425
8.11567 6.60851 8.22301 -0.000812 0.001793 -0.001217
5.74440 5.97422 8.15490 0.000752 0.007044 -0.004739
7.56900 7.77047 5.72651 -0.007913 -0.003137 -0.001004
5.92027 7.50461 5.63585 -0.002844 0.006828 -0.006604
3.75934 10.27631 10.43612 0.001251 -0.003258 -0.004129
3.08460 9.20392 9.33414 -0.006426 0.002806 -0.002359
17.08794 7.28398 3.95658 0.001647 0.004029 0.003729
18.73000 6.75140 4.35195 0.005920 0.000495 -0.001867
18.33971 5.39555 7.15822 0.004326 -0.020643 -0.001018
15.17960 8.14923 6.28021 0.005352 -0.007014 -0.003796
15.71235 7.92202 7.96225 0.000894 -0.010078 -0.007614
15.24582 6.51253 6.98533 0.006278 -0.000961 0.002308
15.08631 3.59151 3.95363 0.002830 -0.000605 0.001046
15.08578 5.13705 3.07231 -0.007109 -0.001199 0.000220
14.75253 5.11132 4.81482 -0.001246 -0.001606 0.002737
17.73255 3.12829 5.75641 0.005334 -0.008536 -0.003092
17.68677 4.04687 2.29619 -0.003341 0.000861 -0.006752
20.17914 9.14176 8.11530 0.010355 -0.012709 0.019530
20.46919 9.70898 5.75487 -0.001530 -0.010619 0.013994
18.42148 13.13168 9.06360 0.005716 0.021240 0.013377
18.75588 10.83158 9.88839 0.004303 -0.019749 0.042108
16.84088 12.39745 6.24016 0.009178 0.000993 0.016912
18.84512 13.78804 6.39439 -0.002866 -0.010920 0.021116
18.17524 11.25912 4.03011 -0.028887 -0.040380 -0.008549
19.61536 12.09683 4.11766 0.003903 -0.001470 0.009194
21.47211 11.54309 9.77918 0.000111 0.012867 0.004417
21.33920 13.06913 9.10489 0.009645 0.007493 0.010115
-----------------------------------------------------------------------------------
total drift: -0.000729 0.023428 -0.000633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5390301866 eV
energy without entropy= -383.5907297542 energy(sigma->0) = -383.55626338
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.982 0.237 1.898
16 0.679 0.978 0.240 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.961 2.241 0.014 3.216
30 0.965 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 312.202
User time (sec): 307.767
System time (sec): 4.435
Elapsed time (sec): 312.379
Maximum memory used (kb): 2853264.
Average memory used (kb): N/A
Minor page faults: 242080
Major page faults: 0
Voluntary context switches: 4661