iterations/neb0_image02_iter73_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:46:14
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 43 1.49 42 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.51 22 1.64 28 1.74
15 0.581 0.320 0.381- 65 1.49 66 1.50 30 1.72 28 1.74
16 0.576 0.365 0.576- 67 1.49 68 1.50 29 1.73 28 1.77
17 0.272 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 62 0.98 13 1.66
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 49 1.01 48 1.02 11 1.72
27 0.462 0.556 0.350- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 15 1.74 14 1.74 16 1.77
29 0.612 0.384 0.663- 69 0.99 70 1.00 16 1.73
30 0.615 0.256 0.343- 72 1.02 71 1.03 15 1.72
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.283- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.397- 10 1.50
45 0.442 0.458 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.48
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.01
50 0.485 0.570 0.304- 27 1.02
51 0.467 0.579 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.801 0.518- 24 0.98
63 0.658 0.416 0.354- 14 1.51
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.50
67 0.539 0.413 0.582- 16 1.49
68 0.559 0.295 0.587- 16 1.50
69 0.617 0.432 0.678- 29 0.99
70 0.638 0.356 0.676- 29 1.00
71 0.640 0.268 0.298- 30 1.03
72 0.625 0.218 0.383- 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)
0.205333480 0.528866330 0.309716490
0.256997140 0.398258430 0.261608500
0.126765510 0.457495820 0.211338250
0.655324520 0.637744570 0.502721480
0.558732870 0.579271370 0.505640140
0.605037290 0.774550620 0.502632250
0.259038630 0.491421480 0.268028870
0.158425260 0.537162660 0.229104690
0.350620360 0.541207750 0.344495260
0.439690800 0.476082100 0.344191430
0.365159220 0.423732680 0.469069800
0.615703890 0.573339080 0.455773160
0.652557510 0.724159860 0.457752680
0.646084460 0.420935240 0.451814420
0.581227080 0.319609960 0.381081410
0.576059390 0.364873330 0.575842130
0.271686460 0.523724750 0.169702080
0.299137650 0.512001570 0.338712230
0.182581290 0.562983570 0.134364190
0.123136340 0.598152030 0.256920530
0.612394510 0.581807300 0.346028030
0.635701130 0.498773580 0.479343650
0.648239790 0.713111480 0.347193710
0.700031250 0.765747980 0.472610010
0.385483690 0.478139140 0.386121460
0.335764710 0.461381560 0.553960320
0.461813520 0.555795470 0.349811710
0.600713850 0.368275130 0.468685780
0.611656920 0.384430320 0.662634850
0.615340510 0.256474180 0.342668390
0.193667560 0.500523140 0.368366790
0.213159360 0.579859100 0.333346170
0.246303110 0.544572630 0.139238550
0.251680800 0.375221340 0.327290100
0.288674180 0.379150640 0.234910710
0.230249800 0.381548950 0.216695840
0.100341540 0.463920960 0.161049390
0.111052950 0.439833460 0.273417830
0.149111230 0.417544510 0.187802360
0.164022700 0.586243090 0.091687300
0.094752630 0.585568620 0.282544600
0.367230780 0.561440490 0.254627120
0.349340100 0.599870300 0.405805960
0.463697790 0.423493740 0.396786440
0.441514750 0.458365730 0.247538450
0.333847270 0.374654190 0.428136750
0.404614010 0.389782630 0.507851750
0.304020310 0.477417480 0.542426450
0.351369820 0.492172870 0.597740330
0.484988040 0.570425300 0.304475840
0.466936150 0.578501830 0.409942990
0.651412420 0.638975500 0.575815270
0.689374890 0.619064890 0.489755740
0.625166460 0.623742090 0.323691720
0.558814410 0.570102900 0.577941900
0.537009310 0.541688040 0.474276520
0.543996440 0.628911380 0.493606580
0.604260510 0.824916210 0.473120960
0.607171790 0.780201080 0.575514040
0.572941660 0.750492930 0.487708350
0.656525260 0.750238110 0.309210880
0.700565850 0.800623860 0.518065790
0.657644480 0.415768910 0.354401450
0.685322230 0.400435370 0.506306760
0.539149870 0.288042920 0.413709650
0.572944650 0.362846060 0.300895280
0.538576300 0.413372660 0.582273710
0.559316860 0.294990940 0.587457410
0.617331070 0.431961400 0.677546830
0.638011690 0.355539110 0.676127640
0.640319690 0.267547040 0.297859910
0.624808140 0.218221180 0.383272230
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)
0.20533348 0.52886633 0.30971649
0.25699714 0.39825843 0.26160850
0.12676551 0.45749582 0.21133825
0.65532452 0.63774457 0.50272148
0.55873287 0.57927137 0.50564014
0.60503729 0.77455062 0.50263225
0.25903863 0.49142148 0.26802887
0.15842526 0.53716266 0.22910469
0.35062036 0.54120775 0.34449526
0.43969080 0.47608210 0.34419143
0.36515922 0.42373268 0.46906980
0.61570389 0.57333908 0.45577316
0.65255751 0.72415986 0.45775268
0.64608446 0.42093524 0.45181442
0.58122708 0.31960996 0.38108141
0.57605939 0.36487333 0.57584213
0.27168646 0.52372475 0.16970208
0.29913765 0.51200157 0.33871223
0.18258129 0.56298357 0.13436419
0.12313634 0.59815203 0.25692053
0.61239451 0.58180730 0.34602803
0.63570113 0.49877358 0.47934365
0.64823979 0.71311148 0.34719371
0.70003125 0.76574798 0.47261001
0.38548369 0.47813914 0.38612146
0.33576471 0.46138156 0.55396032
0.46181352 0.55579547 0.34981171
0.60071385 0.36827513 0.46868578
0.61165692 0.38443032 0.66263485
0.61534051 0.25647418 0.34266839
0.19366756 0.50052314 0.36836679
0.21315936 0.57985910 0.33334617
0.24630311 0.54457263 0.13923855
0.25168080 0.37522134 0.32729010
0.28867418 0.37915064 0.23491071
0.23024980 0.38154895 0.21669584
0.10034154 0.46392096 0.16104939
0.11105295 0.43983346 0.27341783
0.14911123 0.41754451 0.18780236
0.16402270 0.58624309 0.09168730
0.09475263 0.58556862 0.28254460
0.36723078 0.56144049 0.25462712
0.34934010 0.59987030 0.40580596
0.46369779 0.42349374 0.39678644
0.44151475 0.45836573 0.24753845
0.33384727 0.37465419 0.42813675
0.40461401 0.38978263 0.50785175
0.30402031 0.47741748 0.54242645
0.35136982 0.49217287 0.59774033
0.48498804 0.57042530 0.30447584
0.46693615 0.57850183 0.40994299
0.65141242 0.63897550 0.57581527
0.68937489 0.61906489 0.48975574
0.62516646 0.62374209 0.32369172
0.55881441 0.57010290 0.57794190
0.53700931 0.54168804 0.47427652
0.54399644 0.62891138 0.49360658
0.60426051 0.82491621 0.47312096
0.60717179 0.78020108 0.57551404
0.57294166 0.75049293 0.48770835
0.65652526 0.75023811 0.30921088
0.70056585 0.80062386 0.51806579
0.65764448 0.41576891 0.35440145
0.68532223 0.40043537 0.50630676
0.53914987 0.28804292 0.41370965
0.57294465 0.36284606 0.30089528
0.53857630 0.41337266 0.58227371
0.55931686 0.29499094 0.58745741
0.61733107 0.43196140 0.67754683
0.63801169 0.35553911 0.67612764
0.64031969 0.26754704 0.29785991
0.62480814 0.21822118 0.38327223
position of ions in cartesian coordinates (Angst):
6.16000440 10.57732660 4.64574735
7.70991420 7.96516860 3.92412750
3.80296530 9.14991640 3.17007375
19.65973560 12.75489140 7.54082220
16.76198610 11.58542740 7.58460210
18.15111870 15.49101240 7.53948375
7.77115890 9.82842960 4.02043305
4.75275780 10.74325320 3.43657035
10.51861080 10.82415500 5.16742890
13.19072400 9.52164200 5.16287145
10.95477660 8.47465360 7.03604700
18.47111670 11.46678160 6.83659740
19.57672530 14.48319720 6.86629020
19.38253380 8.41870480 6.77721630
17.43681240 6.39219920 5.71622115
17.28178170 7.29746660 8.63763195
8.15059380 10.47449500 2.54553120
8.97412950 10.24003140 5.08068345
5.47743870 11.25967140 2.01546285
3.69409020 11.96304060 3.85380795
18.37183530 11.63614600 5.19042045
19.07103390 9.97547160 7.19015475
19.44719370 14.26222960 5.20790565
21.00093750 15.31495960 7.08915015
11.56451070 9.56278280 5.79182190
10.07294130 9.22763120 8.30940480
13.85440560 11.11590940 5.24717565
18.02141550 7.36550260 7.03028670
18.34970760 7.68860640 9.93952275
18.46021530 5.12948360 5.14002585
5.81002680 10.01046280 5.52550185
6.39478080 11.59718200 5.00019255
7.38909330 10.89145260 2.08857825
7.55042400 7.50442680 4.90935150
8.66022540 7.58301280 3.52366065
6.90749400 7.63097900 3.25043760
3.01024620 9.27841920 2.41574085
3.33158850 8.79666920 4.10126745
4.47333690 8.35089020 2.81703540
4.92068100 11.72486180 1.37530950
2.84257890 11.71137240 4.23816900
11.01692340 11.22880980 3.81940680
10.48020300 11.99740600 6.08708940
13.91093370 8.46987480 5.95179660
13.24544250 9.16731460 3.71307675
10.01541810 7.49308380 6.42205125
12.13842030 7.79565260 7.61777625
9.12060930 9.54834960 8.13639675
10.54109460 9.84345740 8.96610495
14.54964120 11.40850600 4.56713760
14.00808450 11.57003660 6.14914485
19.54237260 12.77951000 8.63722905
20.68124670 12.38129780 7.34633610
18.75499380 12.47484180 4.85537580
16.76443230 11.40205800 8.66912850
16.11027930 10.83376080 7.11414780
16.31989320 12.57822760 7.40409870
18.12781530 16.49832420 7.09681440
18.21515370 15.60402160 8.63271060
17.18824980 15.00985860 7.31562525
19.69575780 15.00476220 4.63816320
21.01697550 16.01247720 7.77098685
19.72933440 8.31537820 5.31602175
20.55966690 8.00870740 7.59460140
16.17449610 5.76085840 6.20564475
17.18833950 7.25692120 4.51342920
16.15728900 8.26745320 8.73410565
16.77950580 5.89981880 8.81186115
18.51993210 8.63922800 10.16320245
19.14035070 7.11078220 10.14191460
19.20959070 5.35094080 4.46789865
18.74424420 4.36442360 5.74908345
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448336E+04 (-0.4419379E+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 = 13983.47211650
-Hartree energ DENC = -19501.45685027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76828370
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00647948
eigenvalues EBANDS = -1103.30434806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.33563355 eV
energy without entropy = 1448.32915407 energy(sigma->0) = 1448.33347372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224074E+04 (-0.1147264E+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 = 13983.47211650
-Hartree energ DENC = -19501.45685027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76828370
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05394084
eigenvalues EBANDS = -2327.42607720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.26136577 eV
energy without entropy = 224.20742493 energy(sigma->0) = 224.24338549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872332E+03 (-0.5840745E+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 = 13983.47211650
-Hartree energ DENC = -19501.45685027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76828370
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03181906
eigenvalues EBANDS = -2914.63720537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.97188419 eV
energy without entropy = -363.00370325 energy(sigma->0) = -362.98249054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7053097E+02 (-0.7029879E+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 = 13983.47211650
-Hartree energ DENC = -19501.45685027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76828370
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04032142
eigenvalues EBANDS = -2985.17668111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50285756 eV
energy without entropy = -433.54317898 energy(sigma->0) = -433.51629804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581465E+01 (-0.1578794E+01)
number of electron 183.9999991 magnetization
augmentation part 8.2923564 magnetization
Broyden mixing:
rms(total) = 0.42622E+01 rms(broyden)= 0.42597E+01
rms(prec ) = 0.44224E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -19501.45685027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76828370
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04051752
eigenvalues EBANDS = -2986.75834211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08432246 eV
energy without entropy = -435.12483998 energy(sigma->0) = -435.09782830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4604189E+02 (-0.1482717E+02)
number of electron 183.9999997 magnetization
augmentation part 6.3974568 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -19930.31075724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09922338
PAW double counting = 10118.25085282 -9972.76123446
entropy T*S EENTRO = 0.04896931
eigenvalues EBANDS = -2532.08330994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04243404 eV
energy without entropy = -389.09140334 energy(sigma->0) = -389.05875714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454158E+01 (-0.1392807E+01)
number of electron 183.9999999 magnetization
augmentation part 6.1030039 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
1.2863 1.2863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20073.40451403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32312419
PAW double counting = 15004.12203619 -14859.35434290
entropy T*S EENTRO = 0.02607622
eigenvalues EBANDS = -2393.01447779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58827603 eV
energy without entropy = -385.61435225 energy(sigma->0) = -385.59696810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1476559E+01 (-0.2077936E+00)
number of electron 184.0000000 magnetization
augmentation part 6.1998459 magnetization
Broyden mixing:
rms(total) = 0.43502E+00 rms(broyden)= 0.43495E+00
rms(prec ) = 0.45446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2789 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20146.10424761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28232947
PAW double counting = 17208.12722805 -17063.56768486
entropy T*S EENTRO = 0.04116580
eigenvalues EBANDS = -2322.60433006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11171712 eV
energy without entropy = -384.15288292 energy(sigma->0) = -384.12543905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5365381E+00 (-0.1775498E+00)
number of electron 183.9999999 magnetization
augmentation part 6.1708637 magnetization
Broyden mixing:
rms(total) = 0.14218E+00 rms(broyden)= 0.14201E+00
rms(prec ) = 0.16072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
2.2838 1.0894 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20229.48620097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52077288
PAW double counting = 18910.21850082 -18765.97170451
entropy T*S EENTRO = 0.02436080
eigenvalues EBANDS = -2242.59473012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57517899 eV
energy without entropy = -383.59953980 energy(sigma->0) = -383.58329926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6979844E-01 (-0.3248102E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1644256 magnetization
Broyden mixing:
rms(total) = 0.10675E+00 rms(broyden)= 0.10656E+00
rms(prec ) = 0.12383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
2.3110 1.0624 1.0624 0.7544 0.7544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20244.71824879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89575133
PAW double counting = 18955.56431338 -18811.28392703
entropy T*S EENTRO = 0.03474205
eigenvalues EBANDS = -2227.71183359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50538056 eV
energy without entropy = -383.54012261 energy(sigma->0) = -383.51696124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2636690E-01 (-0.2645084E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1593312 magnetization
Broyden mixing:
rms(total) = 0.10217E+00 rms(broyden)= 0.10197E+00
rms(prec ) = 0.11980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
2.2526 1.1053 1.1053 1.3181 0.9200 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20254.11168519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12259983
PAW double counting = 18986.76700375 -18842.46500852
entropy T*S EENTRO = 0.04038076
eigenvalues EBANDS = -2218.54612638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47901366 eV
energy without entropy = -383.51939442 energy(sigma->0) = -383.49247391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1780624E-01 (-0.3219832E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1624715 magnetization
Broyden mixing:
rms(total) = 0.85285E-01 rms(broyden)= 0.85043E-01
rms(prec ) = 0.98302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.1386 1.7688 1.0562 1.0562 0.7612 0.7612 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20269.40895700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36096412
PAW double counting = 18971.76600338 -18827.40623219
entropy T*S EENTRO = 0.03780851
eigenvalues EBANDS = -2203.52461633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46120742 eV
energy without entropy = -383.49901593 energy(sigma->0) = -383.47381026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2113350E-01 (-0.1164935E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1584035 magnetization
Broyden mixing:
rms(total) = 0.63071E-01 rms(broyden)= 0.62877E-01
rms(prec ) = 0.75672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.0817 2.0817 1.0753 1.0753 0.7525 0.7525 0.4608 0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20278.65278211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53068192
PAW double counting = 18964.01543895 -18819.63494645
entropy T*S EENTRO = 0.04373111
eigenvalues EBANDS = -2194.45601943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44007392 eV
energy without entropy = -383.48380503 energy(sigma->0) = -383.45465096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1097989E-01 (-0.3485289E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1567982 magnetization
Broyden mixing:
rms(total) = 0.42258E-01 rms(broyden)= 0.42207E-01
rms(prec ) = 0.53308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.5193 2.5193 1.0823 1.0823 0.9313 0.9313 0.7366 0.4915 0.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20289.03201647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70038824
PAW double counting = 18955.65669315 -18811.25227024
entropy T*S EENTRO = 0.04206627
eigenvalues EBANDS = -2184.25777707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42909403 eV
energy without entropy = -383.47116029 energy(sigma->0) = -383.44311612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3033587E-02 (-0.2495874E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1539764 magnetization
Broyden mixing:
rms(total) = 0.40020E-01 rms(broyden)= 0.39834E-01
rms(prec ) = 0.47439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
2.6755 2.6755 1.1228 1.1228 1.0157 0.8564 0.8564 0.5353 0.5353 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20307.17753952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96563363
PAW double counting = 18932.29592108 -18787.85429088
entropy T*S EENTRO = 0.04108901
eigenvalues EBANDS = -2166.41069586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42606044 eV
energy without entropy = -383.46714946 energy(sigma->0) = -383.43975678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1379630E-02 (-0.1429288E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1538829 magnetization
Broyden mixing:
rms(total) = 0.21274E-01 rms(broyden)= 0.21184E-01
rms(prec ) = 0.27182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
3.2461 2.5529 0.9283 0.9283 1.1000 1.1000 1.0039 0.7040 0.7040 0.5003
0.3827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20313.69680130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04958823
PAW double counting = 18926.30547358 -18781.85662249
entropy T*S EENTRO = 0.04136708
eigenvalues EBANDS = -2159.98426728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42744007 eV
energy without entropy = -383.46880716 energy(sigma->0) = -383.44122910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6837785E-02 (-0.4170991E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1525081 magnetization
Broyden mixing:
rms(total) = 0.14016E-01 rms(broyden)= 0.14011E-01
rms(prec ) = 0.18551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
3.6822 2.4787 1.2519 1.2519 1.1014 0.9675 0.9675 0.8408 0.8408 0.5531
0.5531 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20321.92376538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12593613
PAW double counting = 18907.98096549 -18763.52261474
entropy T*S EENTRO = 0.04144689
eigenvalues EBANDS = -2151.85006835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43427786 eV
energy without entropy = -383.47572474 energy(sigma->0) = -383.44809349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9438421E-02 (-0.2007870E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1520544 magnetization
Broyden mixing:
rms(total) = 0.74763E-02 rms(broyden)= 0.74444E-02
rms(prec ) = 0.10967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
4.4769 2.3654 2.2818 1.0249 1.0249 1.1072 1.0907 1.0907 0.8189 0.8189
0.5544 0.5544 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20328.47910586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17401114
PAW double counting = 18900.23216460 -18755.77251212
entropy T*S EENTRO = 0.04168680
eigenvalues EBANDS = -2145.35378295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44371628 eV
energy without entropy = -383.48540308 energy(sigma->0) = -383.45761188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1349394E-01 (-0.2002532E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1518764 magnetization
Broyden mixing:
rms(total) = 0.49702E-02 rms(broyden)= 0.49646E-02
rms(prec ) = 0.64771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
5.7168 2.7564 2.3790 1.3010 1.1445 1.1445 1.0275 1.0275 0.8387 0.8387
0.8740 0.5602 0.5602 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20335.64989667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20208044
PAW double counting = 18894.40866084 -18749.94814498
entropy T*S EENTRO = 0.04207120
eigenvalues EBANDS = -2138.22580315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45721022 eV
energy without entropy = -383.49928142 energy(sigma->0) = -383.47123395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7698788E-02 (-0.1007150E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1523630 magnetization
Broyden mixing:
rms(total) = 0.64281E-02 rms(broyden)= 0.64173E-02
rms(prec ) = 0.73290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
6.0034 2.8042 2.4426 1.2596 1.2596 1.1232 1.0338 1.0338 0.8315 0.8315
0.7377 0.7377 0.3814 0.5507 0.5507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20338.48318445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20429813
PAW double counting = 18893.85231180 -18749.39044877
entropy T*S EENTRO = 0.04241892
eigenvalues EBANDS = -2135.40412674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46490901 eV
energy without entropy = -383.50732793 energy(sigma->0) = -383.47904865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2935487E-02 (-0.1193502E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1519905 magnetization
Broyden mixing:
rms(total) = 0.43695E-02 rms(broyden)= 0.43676E-02
rms(prec ) = 0.50444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
6.4536 2.9676 2.4130 1.5288 1.5288 1.2977 0.9941 0.9941 1.0096 1.0096
0.8272 0.8272 0.8238 0.5583 0.5583 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20338.96882953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20378304
PAW double counting = 18897.59729516 -18753.13586770
entropy T*S EENTRO = 0.04239751
eigenvalues EBANDS = -2134.92044508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46784449 eV
energy without entropy = -383.51024200 energy(sigma->0) = -383.48197700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4663293E-02 (-0.2974242E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1520524 magnetization
Broyden mixing:
rms(total) = 0.20340E-02 rms(broyden)= 0.20285E-02
rms(prec ) = 0.24930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
7.1012 3.3184 2.2379 2.2379 1.2981 1.1379 1.1379 0.8306 0.8306 0.9367
0.9367 1.0584 0.9791 0.8722 0.5576 0.5576 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20339.54957632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19561150
PAW double counting = 18902.67819589 -18758.21579658
entropy T*S EENTRO = 0.04247970
eigenvalues EBANDS = -2134.33724407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47250779 eV
energy without entropy = -383.51498749 energy(sigma->0) = -383.48666769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2773393E-02 (-0.1536377E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1518908 magnetization
Broyden mixing:
rms(total) = 0.17949E-02 rms(broyden)= 0.17883E-02
rms(prec ) = 0.20354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
7.4542 3.3936 2.3580 2.3580 1.2857 1.2857 1.3076 1.3076 1.0295 1.0295
0.8262 0.8262 0.9070 0.9070 0.8605 0.5575 0.5575 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20339.90117050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19260931
PAW double counting = 18905.88905386 -18761.42654901
entropy T*S EENTRO = 0.04262662
eigenvalues EBANDS = -2133.98567356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47528118 eV
energy without entropy = -383.51790780 energy(sigma->0) = -383.48949005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1027477E-02 (-0.5999645E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1516948 magnetization
Broyden mixing:
rms(total) = 0.19795E-02 rms(broyden)= 0.19753E-02
rms(prec ) = 0.22169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
7.5553 3.5803 2.1232 2.0723 2.0723 1.3501 1.0720 1.0720 1.0313 1.0313
0.8257 0.8257 0.9112 0.9112 0.9188 0.9188 0.5576 0.5576 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20339.98911733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19073432
PAW double counting = 18904.31951511 -18759.85680898
entropy T*S EENTRO = 0.04283362
eigenvalues EBANDS = -2133.89728750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47630866 eV
energy without entropy = -383.51914228 energy(sigma->0) = -383.49058653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5694545E-03 (-0.2248262E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1517128 magnetization
Broyden mixing:
rms(total) = 0.13508E-02 rms(broyden)= 0.13488E-02
rms(prec ) = 0.15393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5974
7.7889 4.0818 2.2999 2.2999 1.7396 1.4361 1.1280 1.1280 1.0844 1.0844
0.8231 0.8231 0.9500 0.9500 1.0016 1.0016 0.8310 0.5576 0.5576 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.01049090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18948855
PAW double counting = 18904.23948093 -18759.77702561
entropy T*S EENTRO = 0.04301095
eigenvalues EBANDS = -2133.87516413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47687811 eV
energy without entropy = -383.51988906 energy(sigma->0) = -383.49121509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5735857E-03 (-0.3251945E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1518201 magnetization
Broyden mixing:
rms(total) = 0.71216E-03 rms(broyden)= 0.70955E-03
rms(prec ) = 0.87759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
7.8058 4.1182 2.2656 2.2656 1.8826 1.1842 1.1842 1.3464 1.0684 1.0684
0.8226 0.8226 1.0042 1.0042 0.9191 0.9191 0.8125 0.5576 0.5576 0.3814
0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.04816447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18805531
PAW double counting = 18904.56103689 -18760.09856742
entropy T*S EENTRO = 0.04327397
eigenvalues EBANDS = -2133.83690807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47745170 eV
energy without entropy = -383.52072566 energy(sigma->0) = -383.49187635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1107338E-03 (-0.7892155E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1518338 magnetization
Broyden mixing:
rms(total) = 0.72485E-03 rms(broyden)= 0.72420E-03
rms(prec ) = 0.89659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
7.8195 4.1141 2.2460 2.2460 2.0182 1.2077 1.2077 1.3582 1.0445 1.0445
0.8230 0.8230 1.0352 1.0352 0.9094 0.9094 0.8057 0.5576 0.5576 0.3814
0.5536 0.5536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.05797340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18795959
PAW double counting = 18904.49085248 -18760.02843677
entropy T*S EENTRO = 0.04340356
eigenvalues EBANDS = -2133.82719000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47756243 eV
energy without entropy = -383.52096599 energy(sigma->0) = -383.49203028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3676261E-04 (-0.1540938E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1518330 magnetization
Broyden mixing:
rms(total) = 0.74238E-03 rms(broyden)= 0.74224E-03
rms(prec ) = 0.92044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
7.8532 4.2193 1.6278 2.1700 2.1700 1.9508 1.5069 1.2420 1.2420 1.0544
1.0544 0.8231 0.8231 1.0075 1.0075 0.9013 0.9013 0.8020 0.3814 0.5576
0.5576 0.7609 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.05999598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18793123
PAW double counting = 18904.35933119 -18759.89691467
entropy T*S EENTRO = 0.04346146
eigenvalues EBANDS = -2133.82523451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47759919 eV
energy without entropy = -383.52106065 energy(sigma->0) = -383.49208635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) : 0.5286588E-04 (-0.1090920E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1518379 magnetization
Broyden mixing:
rms(total) = 0.80471E-03 rms(broyden)= 0.80429E-03
rms(prec ) = 0.95093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
7.8854 4.2924 2.7972 2.3760 2.3760 1.5255 1.5255 1.2469 1.2469 1.0409
1.0409 0.9909 0.9909 0.9188 0.9188 0.8220 0.8220 0.8038 0.3814 0.5576
0.5576 0.7370 0.7370 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.05564342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18777332
PAW double counting = 18904.62165737 -18760.15923911
entropy T*S EENTRO = 0.04329010
eigenvalues EBANDS = -2133.82920670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47754633 eV
energy without entropy = -383.52083643 energy(sigma->0) = -383.49197636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3464733E-04 (-0.4973148E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1518584 magnetization
Broyden mixing:
rms(total) = 0.84180E-03 rms(broyden)= 0.84140E-03
rms(prec ) = 0.96561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6175
7.9100 4.9197 4.4112 2.4399 2.4399 1.4259 1.4259 1.2615 1.2615 1.2224
0.9657 0.9657 0.9192 0.9192 0.8257 0.8257 0.8722 0.8722 0.8751 0.3814
0.5576 0.5576 0.7082 0.7374 0.7374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.05437384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18764262
PAW double counting = 18904.71367166 -18760.25120013
entropy T*S EENTRO = 0.04310541
eigenvalues EBANDS = -2133.83017950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47751168 eV
energy without entropy = -383.52061709 energy(sigma->0) = -383.49188015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.1872846E-04 (-0.1026886E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1518386 magnetization
Broyden mixing:
rms(total) = 0.83228E-03 rms(broyden)= 0.83097E-03
rms(prec ) = 0.93590E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
8.0456 7.1610 4.6590 2.4680 2.4680 1.5959 1.5959 1.3366 1.3366 0.9824
0.9824 1.0363 1.0363 0.9402 0.9402 1.0976 0.8258 0.8258 0.9038 0.9038
0.8556 0.3814 0.5576 0.5576 0.7700 0.7700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.05860769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18789994
PAW double counting = 18904.78844457 -18760.32600955
entropy T*S EENTRO = 0.04277564
eigenvalues EBANDS = -2133.82581796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47749295 eV
energy without entropy = -383.52026859 energy(sigma->0) = -383.49175150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1419544E-03 (-0.3042683E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1517952 magnetization
Broyden mixing:
rms(total) = 0.71456E-03 rms(broyden)= 0.71024E-03
rms(prec ) = 0.80959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
9.2968 8.1339 4.9794 2.5114 2.5114 2.0643 2.0643 1.0170 1.0170 1.2842
1.2842 0.8924 0.8924 1.0386 1.0386 1.1386 0.8260 0.8260 0.9253 0.9253
0.8938 0.8938 0.8532 0.3814 0.5576 0.5576 0.6809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.08785036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18798974
PAW double counting = 18904.38184619 -18759.91951416
entropy T*S EENTRO = 0.04227643
eigenvalues EBANDS = -2133.79620485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47763491 eV
energy without entropy = -383.51991133 energy(sigma->0) = -383.49172705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2097292E-03 (-0.5311028E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1517951 magnetization
Broyden mixing:
rms(total) = 0.56846E-03 rms(broyden)= 0.56209E-03
rms(prec ) = 0.64199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
10.3202 8.1809 5.0514 2.6317 2.6317 1.8409 1.8409 1.4182 1.4182 1.0327
1.0327 1.3439 0.8992 0.8992 1.0169 1.0169 0.8250 0.8250 0.9217 0.9217
0.9345 0.9345 0.8437 0.3814 0.5576 0.5576 0.6765 0.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.11739445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18787287
PAW double counting = 18903.83877987 -18759.37646692
entropy T*S EENTRO = 0.04168181
eigenvalues EBANDS = -2133.76613990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47784463 eV
energy without entropy = -383.51952644 energy(sigma->0) = -383.49173857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8471932E-04 (-0.4038229E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1518402 magnetization
Broyden mixing:
rms(total) = 0.96050E-03 rms(broyden)= 0.95871E-03
rms(prec ) = 0.10192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8284
11.0038 8.2538 5.0969 2.6624 2.6624 1.8254 1.8254 1.3839 1.3839 1.0636
1.0636 1.2231 0.9350 0.9350 1.0263 1.0263 0.8243 0.8243 0.9495 0.9495
0.3814 0.7702 0.7702 0.8526 0.8114 0.8114 0.5576 0.5576 0.5924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.13349843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18783007
PAW double counting = 18903.41191321 -18758.94948959
entropy T*S EENTRO = 0.04133166
eigenvalues EBANDS = -2133.74983838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47792935 eV
energy without entropy = -383.51926102 energy(sigma->0) = -383.49170657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1200329E-04 (-0.5698777E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1518359 magnetization
Broyden mixing:
rms(total) = 0.93887E-03 rms(broyden)= 0.93851E-03
rms(prec ) = 0.99083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7966
11.4395 8.2707 5.1139 2.6714 2.6714 1.7963 1.7963 1.2981 1.2981 1.1045
1.1045 1.2607 1.0079 1.0079 1.0435 1.0435 0.8268 0.8268 0.7385 0.7385
0.9521 0.9521 0.8501 0.8188 0.8188 0.3814 0.5576 0.5576 0.5986 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.13585564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18770167
PAW double counting = 18903.24800875 -18758.78556156
entropy T*S EENTRO = 0.04117413
eigenvalues EBANDS = -2133.74723081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47794136 eV
energy without entropy = -383.51911549 energy(sigma->0) = -383.49166607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2809880E-05 (-0.2990773E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1518359 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.47211650
-Hartree energ DENC = -20340.13628511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18764670
PAW double counting = 18903.21637531 -18758.75390822
entropy T*S EENTRO = 0.04109630
eigenvalues EBANDS = -2133.74669124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47794417 eV
energy without entropy = -383.51904047 energy(sigma->0) = -383.49164293
--------------------------------------------------------------------------------------------------------
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 -57.5860 2 -57.4096 3 -57.9674 4 -57.6686 5 -57.5833
6 -58.0275 7 -93.0562 8 -93.5218 9 -93.0412 10 -92.7538
11 -92.7350 12 -93.2090 13 -93.5763 14 -93.1746 15 -92.7564
16 -92.9322 17 -79.3654 18 -79.6776 19 -80.4159 20 -80.2423
21 -79.5021 22 -79.8788 23 -80.4867 24 -80.3087 25 -71.9252
26 -72.1857 27 -72.2214 28 -71.9648 29 -72.3948 30 -72.2401
31 -41.7057 32 -41.6079 33 -43.4062 34 -41.2167 35 -41.1713
36 -41.2784 37 -41.7564 38 -41.7919 39 -41.7250 40 -44.7744
41 -44.7042 42 -39.7212 43 -39.7327 44 -39.6465 45 -39.7362
46 -39.6877 47 -39.8129 48 -42.8680 49 -42.9376 50 -42.9076
51 -42.9006 52 -41.7910 53 -41.6957 54 -43.5317 55 -41.4001
56 -41.3270 57 -41.4628 58 -41.8272 59 -41.8622 60 -41.8094
61 -44.8351 62 -44.6767 63 -39.8529 64 -39.8939 65 -39.7671
66 -39.6905 67 -39.8668 68 -39.8788 69 -43.3894 70 -43.2966
71 -42.8340 72 -42.9740
E-fermi : -5.1449 XC(G=0): -1.0554 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0570 2.00000
2 -25.0016 2.00000
3 -24.5001 2.00000
4 -24.4531 2.00000
5 -24.1892 2.00000
6 -24.0337 2.00000
7 -23.6784 2.00000
8 -23.5026 2.00000
9 -20.7050 2.00000
10 -20.4667 2.00000
11 -20.3566 2.00000
12 -20.2878 2.00000
13 -19.6047 2.00000
14 -19.4726 2.00000
15 -17.3085 2.00000
16 -17.2216 2.00000
17 -16.8168 2.00000
18 -16.6976 2.00000
19 -16.4130 2.00000
20 -16.2751 2.00000
21 -13.7339 2.00000
22 -13.5838 2.00000
23 -13.3923 2.00000
24 -13.2061 2.00000
25 -12.8218 2.00000
26 -12.7656 2.00000
27 -12.5545 2.00000
28 -12.5026 2.00000
29 -12.2602 2.00000
30 -12.1098 2.00000
31 -11.7283 2.00000
32 -11.7038 2.00000
33 -11.5954 2.00000
34 -11.3283 2.00000
35 -11.3193 2.00000
36 -11.2865 2.00000
37 -10.5923 2.00000
38 -10.4891 2.00000
39 -10.2606 2.00000
40 -10.1664 2.00000
41 -10.0148 2.00000
42 -9.9199 2.00000
43 -9.8623 2.00000
44 -9.7778 2.00000
45 -9.6706 2.00000
46 -9.6465 2.00000
47 -9.5465 2.00000
48 -9.4853 2.00000
49 -9.4379 2.00000
50 -9.3713 2.00000
51 -9.2987 2.00000
52 -9.2039 2.00000
53 -9.1439 2.00000
54 -9.1119 2.00000
55 -9.0706 2.00000
56 -8.9281 2.00000
57 -8.8198 2.00000
58 -8.7041 2.00000
59 -8.6847 2.00000
60 -8.6153 2.00000
61 -8.4545 2.00000
62 -8.4257 2.00000
63 -8.2515 2.00000
64 -8.1642 2.00000
65 -8.1374 2.00000
66 -8.0595 2.00000
67 -7.9648 2.00000
68 -7.9045 2.00000
69 -7.8537 2.00000
70 -7.7839 2.00000
71 -7.5583 2.00000
72 -7.4447 2.00000
73 -7.4434 2.00000
74 -7.3400 2.00000
75 -7.2131 2.00000
76 -7.0660 2.00000
77 -7.0464 2.00000
78 -7.0314 2.00000
79 -6.8840 2.00000
80 -6.8201 2.00000
81 -6.7711 2.00000
82 -6.7170 2.00000
83 -6.7129 2.00000
84 -6.5509 2.00000
85 -6.1212 2.00000
86 -6.0684 2.00000
87 -5.9375 2.00000
88 -5.8644 2.00000
89 -5.5598 2.01248
90 -5.3609 2.06308
91 -5.3181 2.01007
92 -5.2834 1.91436
93 -0.8422 -0.00000
94 -0.7550 -0.00000
95 -0.3900 -0.00000
96 -0.3230 -0.00000
97 -0.1961 -0.00000
98 -0.1116 -0.00000
99 -0.0502 -0.00000
100 -0.0255 -0.00000
101 0.1568 -0.00000
102 0.2281 0.00000
103 0.2797 0.00000
104 0.3500 0.00000
105 0.3714 0.00000
106 0.3894 0.00000
107 0.4985 0.00000
108 0.5067 0.00000
109 0.5522 0.00000
110 0.6021 0.00000
111 0.6353 0.00000
112 0.6425 0.00000
113 0.6511 0.00000
114 0.6934 0.00000
115 0.7286 0.00000
116 0.7489 0.00000
117 0.8024 0.00000
118 0.8093 0.00000
119 0.8234 0.00000
120 0.8349 0.00000
121 0.8976 0.00000
122 0.9017 0.00000
123 0.9228 0.00000
124 1.0295 0.00000
125 1.0394 0.00000
126 1.0515 0.00000
127 1.0826 0.00000
128 1.0988 0.00000
129 1.1226 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.201 -0.036 0.015 0.031 -0.006
-3.072 1.329 -0.076 -0.158 0.036 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.158 -0.000 1.586 -0.000 -0.003 0.131 -0.002
-0.036 0.036 -0.005 -0.000 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5024.73161 3715.11802 5243.60987 606.18473 -443.00735 1362.39151
Hartree 7020.73707 5839.84311 7479.60518 508.89759 -375.07559 1318.64407
E(xc) -723.84890 -724.07488 -723.85949 0.29075 -0.30991 -0.11544
Local -14037.25074-11542.64648-14690.75764 -1107.39166 797.01830 -2683.36752
n-local -65.71824 -63.22424 -65.19648 -0.29548 0.26025 -1.43574
augment 10.98347 10.21826 10.10689 -0.35030 1.43227 -0.02199
Kinetic 2746.62371 2742.15650 2721.39429 -7.53294 20.07719 4.43343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9792781 -9.8469662 -12.3346320 -0.1973048 0.3951592 0.5283328
in kB -1.9545278 -1.7529540 -2.1958075 -0.0351241 0.0703461 0.0940537
external PRESSURE = -1.9677631 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
-----------------------------------------------------------------------------------------------
0.942E+02 -.317E+02 -.106E+03 -.930E+02 0.304E+02 0.103E+03 -.122E+01 0.138E+01 0.324E+01 0.141E-02 -.354E-03 0.820E-03
0.538E+02 0.182E+03 0.262E+02 -.535E+02 -.179E+03 -.259E+02 -.358E+00 -.298E+01 -.313E+00 0.158E-02 0.238E-03 0.941E-04
0.151E+03 0.112E+03 0.246E+02 -.149E+03 -.109E+03 -.243E+02 -.167E+01 -.257E+01 -.267E+00 0.825E-03 -.115E-03 0.211E-03
-.126E+03 -.282E+02 -.104E+03 0.123E+03 0.284E+02 0.101E+03 0.263E+01 -.362E+00 0.257E+01 -.138E-02 0.210E-03 -.466E-03
0.829E+02 -.545E+02 -.905E+02 -.801E+02 0.540E+02 0.893E+02 -.282E+01 0.535E+00 0.122E+01 -.241E-02 0.214E-03 -.102E-02
0.553E+02 -.148E+03 -.632E+02 -.531E+02 0.146E+03 0.620E+02 -.221E+01 0.168E+01 0.126E+01 -.998E-03 -.405E-03 0.430E-03
0.799E+02 0.543E+02 -.186E+01 -.821E+02 -.561E+02 0.332E+00 0.228E+01 0.187E+01 0.155E+01 0.186E-02 -.258E-03 0.426E-03
0.113E+03 0.229E+02 -.215E+02 -.113E+03 -.258E+02 0.231E+02 0.178E+00 0.285E+01 -.167E+01 0.933E-03 -.426E-03 0.357E-03
-.284E+02 -.159E+03 0.252E+02 0.301E+02 0.162E+03 -.264E+02 -.166E+01 -.257E+01 0.116E+01 0.305E-02 -.202E-02 0.754E-03
-.562E+02 0.949E+02 0.750E+02 0.577E+02 -.959E+02 -.759E+02 -.149E+01 0.100E+01 0.878E+00 -.690E-03 0.279E-02 0.509E-03
0.109E+02 0.161E+03 -.746E+02 -.111E+02 -.163E+03 0.760E+02 0.185E+00 0.224E+01 -.154E+01 0.760E-03 0.264E-02 -.112E-02
-.291E+02 -.491E+02 -.479E+02 0.272E+02 0.519E+02 0.483E+02 0.185E+01 -.261E+01 -.470E+00 -.205E-02 0.874E-03 -.125E-02
-.377E+02 -.872E+02 -.561E+02 0.357E+02 0.868E+02 0.588E+02 0.188E+01 0.374E+00 -.275E+01 -.890E-03 -.201E-03 -.174E-03
-.204E+03 0.101E+03 0.492E+02 0.206E+03 -.104E+03 -.509E+02 -.206E+01 0.204E+01 0.135E+01 0.824E-03 0.118E-02 -.352E-02
0.572E+02 0.971E+02 0.875E+02 -.589E+02 -.976E+02 -.889E+02 0.147E+01 0.355E+00 0.104E+01 -.887E-03 -.180E-02 -.278E-02
0.788E+02 0.109E+03 -.992E+02 -.806E+02 -.109E+03 0.101E+03 0.196E+01 0.183E+00 -.184E+01 -.778E-02 -.945E-03 -.593E-02
-.901E+02 -.614E+02 0.261E+03 0.126E+03 0.578E+02 -.272E+03 -.359E+02 0.357E+01 0.107E+02 0.273E-02 -.786E-03 -.192E-03
0.680E+02 -.563E+02 -.102E+03 -.748E+02 0.534E+02 0.119E+03 0.681E+01 0.292E+01 -.174E+02 0.373E-02 -.940E-03 0.109E-02
0.598E+02 -.111E+03 0.242E+03 -.259E+02 0.101E+03 -.241E+03 -.338E+02 0.903E+01 -.137E+01 0.184E-02 -.666E-03 -.104E-02
0.228E+03 -.228E+03 -.536E+02 -.212E+03 0.261E+03 0.455E+02 -.160E+02 -.333E+02 0.808E+01 0.410E-03 -.887E-03 0.105E-02
-.202E+02 0.233E+02 0.288E+03 0.389E+01 -.517E+02 -.306E+03 0.164E+02 0.284E+02 0.183E+02 -.260E-02 -.191E-03 -.190E-02
-.199E+03 0.452E+02 -.824E+02 0.205E+03 -.433E+02 0.969E+02 -.567E+01 -.193E+01 -.143E+02 -.188E-02 0.260E-02 -.382E-02
-.800E+02 -.116E+03 0.249E+03 0.689E+02 0.827E+02 -.255E+03 0.111E+02 0.327E+02 0.545E+01 -.140E-02 -.932E-03 -.164E-02
-.305E+03 -.173E+03 -.266E+02 0.331E+03 0.160E+03 0.309E+01 -.261E+02 0.133E+02 0.238E+02 -.125E-02 -.138E-04 -.540E-04
-.137E+02 0.476E+02 -.701E+01 0.135E+02 -.491E+02 0.758E+01 0.116E+00 0.159E+01 -.578E+00 0.275E-02 0.133E-02 0.458E-04
0.927E+02 0.411E+02 -.201E+03 -.917E+02 -.564E+02 0.204E+03 -.125E+01 0.152E+02 -.328E+01 0.775E-03 0.691E-03 -.122E-02
-.592E+01 -.120E+03 0.643E+02 -.764E+01 0.120E+03 -.690E+02 0.135E+02 -.666E-01 0.491E+01 -.365E-02 -.981E-03 -.157E-02
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-.625E+02 0.781E+02 -.207E+03 0.490E+02 -.839E+02 0.211E+03 0.125E+02 0.507E+01 -.519E+01 0.166E-02 0.213E-02 -.174E-02
-.690E+02 0.181E+03 0.101E+03 0.553E+02 -.182E+03 -.107E+03 0.142E+02 0.110E+01 0.605E+01 -.171E-02 0.492E-03 -.667E-03
0.431E+02 0.274E+02 -.720E+02 -.447E+02 -.300E+02 0.762E+02 0.163E+01 0.267E+01 -.423E+01 0.248E-03 -.755E-04 0.347E-03
0.801E+01 -.740E+02 -.422E+02 -.688E+01 0.789E+02 0.439E+02 -.113E+01 -.486E+01 -.174E+01 0.332E-03 -.590E-04 0.269E-03
0.445E+02 -.474E+02 0.769E+02 -.506E+02 0.508E+02 -.808E+02 0.609E+01 -.345E+01 0.390E+01 0.409E-03 -.126E-03 -.147E-03
0.259E+02 0.630E+02 -.496E+02 -.266E+02 -.653E+02 0.545E+02 0.742E+00 0.231E+01 -.483E+01 0.341E-03 0.103E-03 0.833E-04
-.371E+02 0.600E+02 0.335E+02 0.418E+02 -.619E+02 -.355E+02 -.467E+01 0.191E+01 0.197E+01 0.340E-03 0.112E-03 -.316E-05
0.487E+02 0.580E+02 0.412E+02 -.526E+02 -.597E+02 -.445E+02 0.387E+01 0.168E+01 0.330E+01 0.323E-03 -.360E-04 -.883E-04
0.709E+02 0.141E+02 0.470E+02 -.747E+02 -.136E+02 -.506E+02 0.386E+01 -.571E+00 0.368E+01 -.345E-04 0.482E-05 -.200E-03
0.560E+02 0.404E+02 -.474E+02 -.583E+02 -.422E+02 0.519E+02 0.229E+01 0.178E+01 -.449E+01 -.996E-06 -.708E-04 0.376E-03
0.229E+01 0.677E+02 0.275E+02 0.936E+00 -.716E+02 -.293E+02 -.324E+01 0.394E+01 0.174E+01 0.373E-03 -.204E-03 -.120E-03
0.640E+02 -.607E+02 0.928E+02 -.688E+02 0.649E+02 -.985E+02 0.465E+01 -.409E+01 0.566E+01 0.811E-04 0.534E-04 -.451E-03
0.113E+03 0.795E+00 -.447E+02 -.120E+03 -.274E+01 0.480E+02 0.741E+01 0.192E+01 -.334E+01 -.261E-03 -.118E-03 0.365E-03
-.133E+02 -.345E+02 0.480E+02 0.143E+02 0.354E+02 -.508E+02 -.103E+01 -.866E+00 0.284E+01 0.520E-03 -.401E-03 0.344E-03
0.711E+01 -.624E+02 -.271E+02 -.719E+01 0.649E+02 0.290E+02 0.689E-01 -.244E+01 -.190E+01 0.404E-03 -.599E-03 -.711E-04
-.153E+02 0.411E+02 -.837E+01 0.168E+02 -.432E+02 0.993E+01 -.147E+01 0.213E+01 -.158E+01 -.523E-03 0.768E-03 -.347E-03
-.784E+01 0.228E+02 0.556E+02 0.794E+01 -.236E+02 -.586E+02 -.997E-01 0.746E+00 0.299E+01 -.324E-04 0.563E-03 0.631E-03
0.250E+02 0.597E+02 -.123E+01 -.269E+02 -.617E+02 -.251E-01 0.193E+01 0.204E+01 0.127E+01 0.341E-03 0.578E-03 0.475E-05
-.181E+02 0.435E+02 -.311E+02 0.207E+02 -.450E+02 0.324E+02 -.251E+01 0.147E+01 -.124E+01 -.998E-04 0.644E-03 -.422E-03
0.854E+02 -.183E+02 -.255E+02 -.920E+02 0.205E+02 0.243E+02 0.671E+01 -.216E+01 0.117E+01 0.859E-03 -.153E-03 0.900E-05
-.186E+02 -.441E+02 -.783E+02 0.220E+02 0.484E+02 0.832E+02 -.333E+01 -.431E+01 -.477E+01 -.212E-03 -.361E-03 -.704E-03
-.444E+02 -.380E+02 0.675E+02 0.493E+02 0.402E+02 -.725E+02 -.490E+01 -.213E+01 0.491E+01 -.138E-02 -.712E-03 0.925E-03
-.236E+01 -.545E+02 -.592E+02 0.334E+01 0.576E+02 0.653E+02 -.988E+00 -.321E+01 -.625E+01 -.527E-03 -.104E-02 -.158E-02
-.204E+02 -.996E+01 -.856E+02 0.199E+02 0.100E+02 0.909E+02 0.521E+00 -.722E-01 -.524E+01 -.352E-03 0.108E-03 0.107E-03
-.931E+02 0.161E+02 -.720E+01 0.980E+02 -.179E+02 0.632E+01 -.488E+01 0.181E+01 0.881E+00 -.236E-03 0.370E-04 -.173E-03
-.364E+02 -.617E+02 0.746E+02 0.394E+02 0.685E+02 -.776E+02 -.307E+01 -.680E+01 0.294E+01 -.355E-03 -.180E-03 -.333E-03
0.153E+02 -.433E+01 -.808E+02 -.153E+02 0.341E+01 0.861E+02 0.407E-01 0.918E+00 -.530E+01 -.535E-03 0.214E-03 -.220E-03
0.443E+02 0.258E+02 0.577E+01 -.475E+02 -.295E+02 -.807E+01 0.321E+01 0.371E+01 0.231E+01 -.646E-03 0.190E-03 -.342E-03
0.418E+02 -.638E+02 -.926E+01 -.440E+02 0.686E+02 0.840E+01 0.217E+01 -.478E+01 0.863E+00 -.380E-03 -.363E-03 -.147E-03
0.114E+02 -.817E+02 0.140E+02 -.115E+02 0.866E+02 -.162E+02 0.172E+00 -.493E+01 0.215E+01 -.214E-03 -.222E-03 0.131E-03
0.436E+01 -.352E+02 -.734E+02 -.411E+01 0.358E+02 0.788E+02 -.241E+00 -.571E+00 -.533E+01 -.230E-03 -.550E-04 0.184E-03
0.625E+02 -.142E+02 -.583E+00 -.673E+02 0.119E+02 -.514E+00 0.476E+01 0.232E+01 0.109E+01 -.201E-03 -.116E-03 0.626E-04
-.360E+02 -.884E+02 0.870E+02 0.382E+02 0.947E+02 -.922E+02 -.214E+01 -.628E+01 0.509E+01 -.157E-03 -.152E-03 -.341E-03
-.373E+02 -.890E+02 -.712E+02 0.377E+02 0.946E+02 0.766E+02 -.379E+00 -.585E+01 -.561E+01 -.120E-03 -.656E-04 0.369E-04
-.458E+02 0.148E+02 0.509E+02 0.465E+02 -.150E+02 -.537E+02 -.704E+00 0.161E+00 0.293E+01 -.122E-03 0.217E-03 -.428E-03
-.707E+02 0.256E+02 -.190E+02 0.731E+02 -.264E+02 0.207E+02 -.245E+01 0.849E+00 -.169E+01 0.428E-03 0.871E-04 -.620E-03
0.380E+02 0.427E+02 -.382E+00 -.406E+02 -.440E+02 0.135E+01 0.262E+01 0.131E+01 -.953E+00 -.306E-03 0.765E-04 -.314E-03
0.744E+01 0.782E+00 0.517E+02 -.794E+01 0.862E+00 -.539E+02 0.533E+00 -.174E+01 0.244E+01 -.332E-03 0.191E-03 -.243E-03
0.387E+02 -.276E+01 -.269E+02 -.411E+02 0.482E+01 0.271E+02 0.237E+01 -.200E+01 -.195E+00 -.145E-02 0.561E-03 -.644E-03
0.185E+02 0.566E+02 -.247E+02 -.196E+02 -.594E+02 0.251E+02 0.107E+01 0.286E+01 -.368E+00 -.972E-03 -.603E-03 -.586E-03
-.265E+02 -.601E+02 -.556E+02 0.279E+02 0.687E+02 0.577E+02 -.127E+01 -.750E+01 -.184E+01 0.702E-03 0.532E-02 0.118E-02
-.759E+02 0.582E+02 -.455E+02 0.825E+02 -.630E+02 0.473E+02 -.596E+01 0.444E+01 -.161E+01 0.411E-02 -.288E-02 0.101E-02
-.691E+02 0.117E+02 0.640E+02 0.736E+02 -.104E+02 -.683E+02 -.493E+01 -.145E+01 0.457E+01 -.131E-02 -.143E-03 0.905E-03
-.342E+02 0.834E+02 -.323E+02 0.361E+02 -.888E+02 0.365E+02 -.192E+01 0.543E+01 -.423E+01 -.679E-03 0.126E-02 -.101E-02
-----------------------------------------------------------------------------------------------
0.388E+02 -.582E+02 -.325E+02 0.483E-12 -.995E-13 -.192E-12 -.388E+02 0.582E+02 0.325E+02 -.863E-02 0.630E-02 -.323E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16000 10.57733 4.64575 -0.055976 0.012846 -0.031758
7.70991 7.96517 3.92413 -0.015357 0.034108 -0.002876
3.80297 9.14992 3.17007 -0.002109 -0.003200 -0.008395
19.65974 12.75489 7.54082 -0.048970 -0.148593 -0.021641
16.76199 11.58543 7.58460 0.028335 0.006321 -0.009242
18.15112 15.49101 7.53948 -0.000926 0.010331 0.000574
7.77116 9.82843 4.02043 0.103131 0.024405 0.024516
4.75276 10.74325 3.43657 0.003315 -0.001633 -0.035469
10.51861 10.82415 5.16743 0.015588 -0.126466 -0.030765
13.19072 9.52164 5.16287 0.001921 0.003457 0.046603
10.95478 8.47465 7.03605 -0.034113 0.094124 -0.170228
18.47112 11.46678 6.83660 -0.039050 0.162010 -0.084278
19.57673 14.48320 6.86629 -0.044337 -0.012732 -0.091864
19.38253 8.41870 6.77722 0.012681 -0.156578 -0.296432
17.43681 6.39220 5.71622 -0.253903 -0.061795 -0.450678
17.28178 7.29747 8.63763 0.118346 -0.135025 -0.160687
8.15059 10.47449 2.54553 -0.063667 0.015034 -0.012809
8.97413 10.24003 5.08068 0.039485 0.022741 -0.009817
5.47744 11.25967 2.01546 0.074295 -0.074276 0.135836
3.69409 11.96304 3.85381 0.069983 0.021232 -0.027578
18.37184 11.63615 5.19042 0.035293 0.008662 0.079076
19.07103 9.97547 7.19015 -0.000481 0.006276 0.072624
19.44719 14.26223 5.20791 -0.033638 -0.073430 0.105310
21.00094 15.31496 7.08915 0.089772 0.279026 0.237258
11.56451 9.56278 5.79182 -0.058393 0.054553 -0.012570
10.07294 9.22763 8.30940 -0.175379 -0.030626 -0.049516
13.85441 11.11591 5.24718 -0.069457 -0.006214 0.203007
18.02142 7.36550 7.03029 0.145753 0.311968 0.592555
18.34971 7.68861 9.93952 -0.911361 -0.729657 -0.621187
18.46022 5.12948 5.14003 0.457811 0.033557 -0.363856
5.81003 10.01046 5.52550 0.005887 0.004455 0.011472
6.39478 11.59718 5.00019 0.008652 -0.012487 0.001674
7.38909 10.89145 2.08858 0.035995 -0.026199 0.012243
7.55042 7.50443 4.90935 -0.005812 -0.009119 0.026466
8.66023 7.58301 3.52366 0.022064 -0.013429 -0.007164
6.90749 7.63098 3.25044 -0.024021 -0.028494 -0.018149
3.01025 9.27842 2.41574 0.018962 -0.003954 0.018557
3.33159 8.79667 4.10127 0.005144 0.005659 -0.011762
4.47334 8.35089 2.81704 -0.014543 0.012635 0.005691
4.92068 11.72486 1.37531 -0.079567 0.065100 -0.088917
2.84258 11.71137 4.23817 -0.069304 -0.020754 0.031530
11.01692 11.22881 3.81941 -0.024100 -0.008266 0.055045
10.48020 11.99741 6.08709 -0.007418 0.004556 0.005733
13.91093 8.46987 5.95180 -0.006624 0.025023 -0.023990
13.24544 9.16731 3.71308 0.000308 0.001110 -0.008751
10.01542 7.49308 6.42205 -0.003238 -0.016200 0.012863
12.13842 7.79565 7.61778 0.076307 -0.049120 0.053159
9.12061 9.54835 8.13640 0.081950 -0.032803 0.014632
10.54109 9.84346 8.96610 0.058176 0.075290 0.081537
14.54964 11.40851 4.56714 0.074516 0.033215 -0.048846
14.00808 11.57004 6.14914 -0.006927 -0.069647 -0.166683
19.54237 12.77951 8.63723 0.007512 0.020075 0.024020
20.68125 12.38130 7.34634 -0.000186 0.015071 -0.002157
18.75499 12.47484 4.85538 -0.017516 -0.020297 0.016942
16.76443 11.40206 8.66913 0.007090 0.002865 0.010160
16.11028 10.83376 7.11415 -0.017026 -0.006895 0.010917
16.31989 12.57823 7.40410 0.007225 -0.017949 0.010188
18.12782 16.49832 7.09681 0.002809 0.014587 -0.006308
18.21515 15.60402 8.63271 0.005759 0.002171 0.016440
17.18825 15.00986 7.31563 -0.026035 -0.017465 -0.006212
19.69576 15.00476 4.63816 0.024334 0.073486 -0.056714
21.01698 16.01248 7.77099 -0.005137 -0.221033 -0.219398
19.72933 8.31538 5.31602 -0.018895 0.023224 0.160495
20.55967 8.00871 7.59460 -0.008665 -0.001812 0.029614
16.17450 5.76086 6.20564 0.029593 0.022864 0.010091
17.18834 7.25692 4.51343 0.036700 -0.097965 0.157449
16.15729 8.26745 8.73411 -0.032870 0.056729 0.022019
16.77951 5.89982 8.81186 0.041605 0.062975 0.032680
18.51993 8.63923 10.16320 0.228065 1.116514 0.307453
19.14035 7.11078 10.14191 0.613415 -0.407552 0.181890
19.20959 5.35094 4.46790 -0.399925 -0.110681 0.356789
18.74424 4.36442 5.74908 -0.012849 0.014094 -0.018411
-----------------------------------------------------------------------------------
total drift: -0.025352 -0.026543 0.015908
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4779441675 eV
energy without entropy= -383.5190404697 energy(sigma->0) = -383.49164293
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.506 0.017 2.196
3 0.671 1.503 0.017 2.191
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.505 0.017 2.194
7 0.667 0.959 0.333 1.959
8 0.672 0.957 0.317 1.946
9 0.677 0.957 0.263 1.897
10 0.678 0.982 0.238 1.898
11 0.680 0.983 0.235 1.898
12 0.665 0.958 0.334 1.958
13 0.673 0.961 0.319 1.952
14 0.673 0.964 0.274 1.911
15 0.678 0.985 0.242 1.905
16 0.679 0.974 0.231 1.884
17 1.244 2.948 0.010 4.203
18 1.236 2.969 0.005 4.210
19 1.241 2.954 0.010 4.206
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.980 0.005 4.219
23 1.242 2.953 0.010 4.205
24 1.245 2.941 0.010 4.197
25 0.974 2.191 0.006 3.171
26 0.963 2.236 0.014 3.214
27 0.963 2.234 0.014 3.211
28 0.974 2.197 0.006 3.178
29 0.963 2.260 0.015 3.237
30 0.964 2.227 0.014 3.204
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
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 0.164
61 0.155 0.006 0.000 0.161
62 0.153 0.006 0.000 0.159
63 0.151 0.001 0.000 0.151
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.168 0.004 0.000 0.173
70 0.166 0.004 0.000 0.170
71 0.157 0.004 0.000 0.161
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.02 91.90
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 718.354
User time (sec): 641.709
System time (sec): 76.644
Elapsed time (sec): 721.237
Maximum memory used (kb): 1303760.
Average memory used (kb): N/A
Minor page faults: 383815
Major page faults: 0
Voluntary context switches: 13305