./iterations/neb0_image05_iter3_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 22:53:41
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.551 0.581 0.492- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.442- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.268- 41 0.97 8 1.67
21 0.606 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.65 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.398- 10 1.74 9 1.75 11 1.76
26 0.343 0.460 0.566- 49 1.02 48 1.02 11 1.72
27 0.469 0.555 0.363- 51 1.02 50 1.02 10 1.72
28 0.593 0.370 0.457- 14 1.73 15 1.75 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.102 0.585 0.294- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.471 0.423 0.410- 10 1.50
45 0.450 0.458 0.261- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.359 0.491 0.610- 26 1.02
50 0.492 0.570 0.318- 27 1.02
51 0.475 0.577 0.423- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.564- 5 1.10
56 0.529 0.544 0.460- 5 1.10
57 0.536 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.751 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.494- 14 1.49
65 0.532 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212837740 0.527278960 0.322402730
0.264801030 0.397118120 0.273530880
0.134606660 0.456067760 0.223650230
0.647359780 0.638519330 0.490269660
0.550905730 0.580789130 0.491728270
0.597420210 0.775631960 0.490152920
0.266770410 0.490306370 0.280551120
0.166139070 0.535793250 0.241410670
0.358219400 0.539492700 0.356623600
0.447327740 0.475064270 0.357284950
0.372571310 0.422402730 0.481093930
0.607896670 0.574688960 0.442497850
0.645003890 0.725188820 0.445465650
0.638160150 0.422044610 0.438749370
0.573292020 0.320647960 0.368385000
0.568162380 0.366589400 0.563313440
0.279397550 0.523493080 0.182807720
0.306742240 0.510584220 0.351564400
0.190629250 0.561602010 0.147118380
0.130789110 0.596937100 0.268272710
0.605559490 0.582959420 0.332708310
0.627540170 0.499988120 0.466641010
0.640663560 0.714422380 0.334970160
0.692624010 0.766520970 0.461106230
0.392994310 0.476585640 0.398236170
0.343478680 0.460218380 0.566453520
0.469148230 0.554671900 0.363321790
0.592853180 0.369901430 0.456907010
0.603391370 0.385346100 0.650338720
0.608318520 0.257982070 0.331097850
0.201226290 0.498679290 0.380886460
0.220661550 0.578109240 0.346587470
0.253830040 0.543506570 0.152056900
0.259652230 0.374166530 0.339410600
0.296532790 0.378122530 0.246749670
0.238033260 0.380014410 0.228835910
0.108086950 0.462236490 0.173596520
0.119073930 0.438305220 0.285823520
0.157016920 0.416266860 0.200020550
0.172161240 0.584698060 0.103895360
0.102418820 0.584582150 0.294366800
0.374620930 0.559471500 0.266709030
0.357095680 0.598353630 0.417686290
0.471439120 0.422647570 0.410026480
0.449526880 0.457715250 0.260624150
0.341105070 0.373223930 0.440784820
0.412057760 0.388151470 0.520354380
0.311851450 0.476684850 0.555521090
0.359486100 0.490582450 0.610467740
0.492257380 0.569717460 0.317558890
0.475062890 0.576943050 0.423284110
0.643218360 0.640070770 0.563381910
0.681415880 0.619725370 0.477846640
0.617902950 0.625353950 0.310908800
0.550972070 0.570900480 0.563592870
0.528945270 0.543880830 0.459855620
0.536360030 0.630841790 0.480605920
0.596665290 0.826056260 0.460778240
0.599476940 0.781146350 0.563094360
0.565347770 0.751458650 0.474955850
0.648722190 0.751817030 0.297023010
0.692964090 0.801576520 0.505729260
0.649723280 0.417016010 0.342016460
0.677359380 0.401695340 0.493549540
0.531518910 0.288658020 0.401240710
0.565124250 0.363537890 0.288775860
0.530997770 0.415972470 0.569580920
0.550967160 0.297170460 0.575086680
0.609963870 0.433926710 0.665283260
0.630400530 0.356227110 0.663427860
0.632950970 0.269039680 0.286840600
0.617879790 0.220215600 0.372332800
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)
0.21283774 0.52727896 0.32240273
0.26480103 0.39711812 0.27353088
0.13460666 0.45606776 0.22365023
0.64735978 0.63851933 0.49026966
0.55090573 0.58078913 0.49172827
0.59742021 0.77563196 0.49015292
0.26677041 0.49030637 0.28055112
0.16613907 0.53579325 0.24141067
0.35821940 0.53949270 0.35662360
0.44732774 0.47506427 0.35728495
0.37257131 0.42240273 0.48109393
0.60789667 0.57468896 0.44249785
0.64500389 0.72518882 0.44546565
0.63816015 0.42204461 0.43874937
0.57329202 0.32064796 0.36838500
0.56816238 0.36658940 0.56331344
0.27939755 0.52349308 0.18280772
0.30674224 0.51058422 0.35156440
0.19062925 0.56160201 0.14711838
0.13078911 0.59693710 0.26827271
0.60555949 0.58295942 0.33270831
0.62754017 0.49998812 0.46664101
0.64066356 0.71442238 0.33497016
0.69262401 0.76652097 0.46110623
0.39299431 0.47658564 0.39823617
0.34347868 0.46021838 0.56645352
0.46914823 0.55467190 0.36332179
0.59285318 0.36990143 0.45690701
0.60339137 0.38534610 0.65033872
0.60831852 0.25798207 0.33109785
0.20122629 0.49867929 0.38088646
0.22066155 0.57810924 0.34658747
0.25383004 0.54350657 0.15205690
0.25965223 0.37416653 0.33941060
0.29653279 0.37812253 0.24674967
0.23803326 0.38001441 0.22883591
0.10808695 0.46223649 0.17359652
0.11907393 0.43830522 0.28582352
0.15701692 0.41626686 0.20002055
0.17216124 0.58469806 0.10389536
0.10241882 0.58458215 0.29436680
0.37462093 0.55947150 0.26670903
0.35709568 0.59835363 0.41768629
0.47143912 0.42264757 0.41002648
0.44952688 0.45771525 0.26062415
0.34110507 0.37322393 0.44078482
0.41205776 0.38815147 0.52035438
0.31185145 0.47668485 0.55552109
0.35948610 0.49058245 0.61046774
0.49225738 0.56971746 0.31755889
0.47506289 0.57694305 0.42328411
0.64321836 0.64007077 0.56338191
0.68141588 0.61972537 0.47784664
0.61790295 0.62535395 0.31090880
0.55097207 0.57090048 0.56359287
0.52894527 0.54388083 0.45985562
0.53636003 0.63084179 0.48060592
0.59666529 0.82605626 0.46077824
0.59947694 0.78114635 0.56309436
0.56534777 0.75145865 0.47495585
0.64872219 0.75181703 0.29702301
0.69296409 0.80157652 0.50572926
0.64972328 0.41701601 0.34201646
0.67735938 0.40169534 0.49354954
0.53151891 0.28865802 0.40124071
0.56512425 0.36353789 0.28877586
0.53099777 0.41597247 0.56958092
0.55096716 0.29717046 0.57508668
0.60996387 0.43392671 0.66528326
0.63040053 0.35622711 0.66342786
0.63295097 0.26903968 0.28684060
0.61787979 0.22021560 0.37233280
position of ions in cartesian coordinates (Angst):
6.38513220 10.54557920 4.83604095
7.94403090 7.94236240 4.10296320
4.03819980 9.12135520 3.35475345
19.42079340 12.77038660 7.35404490
16.52717190 11.61578260 7.37592405
17.92260630 15.51263920 7.35229380
8.00311230 9.80612740 4.20826680
4.98417210 10.71586500 3.62116005
10.74658200 10.78985400 5.34935400
13.41983220 9.50128540 5.35927425
11.17713930 8.44805460 7.21640895
18.23690010 11.49377920 6.63746775
19.35011670 14.50377640 6.68198475
19.14480450 8.44089220 6.58124055
17.19876060 6.41295920 5.52577500
17.04487140 7.33178800 8.44970160
8.38192650 10.46986160 2.74211580
9.20226720 10.21168440 5.27346600
5.71887750 11.23204020 2.20677570
3.92367330 11.93874200 4.02409065
18.16678470 11.65918840 4.99062465
18.82620510 9.99976240 6.99961515
19.21990680 14.28844760 5.02455240
20.77872030 15.33041940 6.91659345
11.78982930 9.53171280 5.97354255
10.30436040 9.20436760 8.49680280
14.07444690 11.09343800 5.44982685
17.78559540 7.39802860 6.85360515
18.10174110 7.70692200 9.75508080
18.24955560 5.15964140 4.96646775
6.03678870 9.97358580 5.71329690
6.61984650 11.56218480 5.19881205
7.61490120 10.87013140 2.28085350
7.78956690 7.48333060 5.09115900
8.89598370 7.56245060 3.70124505
7.14099780 7.60028820 3.43253865
3.24260850 9.24472980 2.60394780
3.57221790 8.76610440 4.28735280
4.71050760 8.32533720 3.00030825
5.16483720 11.69396120 1.55843040
3.07256460 11.69164300 4.41550200
11.23862790 11.18943000 4.00063545
10.71287040 11.96707260 6.26529435
14.14317360 8.45295140 6.15039720
13.48580640 9.15430500 3.90936225
10.23315210 7.46447860 6.61177230
12.36173280 7.76302940 7.80531570
9.35554350 9.53369700 8.33281635
10.78458300 9.81164900 9.15701610
14.76772140 11.39434920 4.76338335
14.25188670 11.53886100 6.34926165
19.29655080 12.80141540 8.45072865
20.44247640 12.39450740 7.16769960
18.53708850 12.50707900 4.66363200
16.52916210 11.41800960 8.45389305
15.86835810 10.87761660 6.89783430
16.09080090 12.61683580 7.20908880
17.89995870 16.52112520 6.91167360
17.98430820 15.62292700 8.44641540
16.96043310 15.02917300 7.12433775
19.46166570 15.03634060 4.45534515
20.78892270 16.03153040 7.58593890
19.49169840 8.34032020 5.13024690
20.32078140 8.03390680 7.40324310
15.94556730 5.77316040 6.01861065
16.95372750 7.27075780 4.33163790
15.92993310 8.31944940 8.54371380
16.52901480 5.94340920 8.62630020
18.29891610 8.67853420 9.97924890
18.91201590 7.12454220 9.95141790
18.98852910 5.38079360 4.30260900
18.53639370 4.40431200 5.58499200
--------------------------------------------------------------------------------------------------------
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 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2394
Maximum index for augmentation-charges 1418 (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) : 0.1450223E+04 (-0.4420823E+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 = 14624.79485278
-Hartree energ DENC = -20142.30500574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07441130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01058507
eigenvalues EBANDS = -1102.20188692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.22290868 eV
energy without entropy = 1450.21232361 energy(sigma->0) = 1450.21938032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217501E+04 (-0.1142797E+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 = 14624.79485278
-Hartree energ DENC = -20142.30500574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07441130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06049853
eigenvalues EBANDS = -2319.75325800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.72145106 eV
energy without entropy = 232.66095253 energy(sigma->0) = 232.70128489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5974334E+03 (-0.5941391E+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 = 14624.79485278
-Hartree energ DENC = -20142.30500574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07441130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02174029
eigenvalues EBANDS = -2917.14785690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.71190608 eV
energy without entropy = -364.73364637 energy(sigma->0) = -364.71915284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6850344E+02 (-0.6826735E+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 = 14624.79485278
-Hartree energ DENC = -20142.30500574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07441130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937431
eigenvalues EBANDS = -2985.66893026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21534542 eV
energy without entropy = -433.25471973 energy(sigma->0) = -433.22847019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1506811E+01 (-0.1504033E+01)
number of electron 184.0000121 magnetization
augmentation part 8.2866037 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20142.30500574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07441130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03966217
eigenvalues EBANDS = -2987.17602896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.72215626 eV
energy without entropy = -434.76181843 energy(sigma->0) = -434.73537698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4580695E+02 (-0.1479508E+02)
number of electron 184.0000099 magnetization
augmentation part 6.3908017 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20570.45625027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33027520
PAW double counting = 10123.66851721 -9978.17625436
entropy T*S EENTRO = 0.04954163
eigenvalues EBANDS = -2533.36759515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91520737 eV
energy without entropy = -388.96474900 energy(sigma->0) = -388.93172125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3426736E+01 (-0.1348403E+01)
number of electron 184.0000098 magnetization
augmentation part 6.1004374 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10662E+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 = 14624.79485278
-Hartree energ DENC = -20713.00584657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.49026786
PAW double counting = 15017.08467801 -14872.31015287
entropy T*S EENTRO = 0.03030701
eigenvalues EBANDS = -2394.81428301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48847119 eV
energy without entropy = -385.51877820 energy(sigma->0) = -385.49857353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1454263E+01 (-0.2380116E+00)
number of electron 184.0000100 magnetization
augmentation part 6.1958011 magnetization
Broyden mixing:
rms(total) = 0.43595E+00 rms(broyden)= 0.43587E+00
rms(prec ) = 0.45514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2648 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20786.78627094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46297912
PAW double counting = 17238.50515468 -17093.94522180
entropy T*S EENTRO = 0.03296433
eigenvalues EBANDS = -2323.34037205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03420829 eV
energy without entropy = -384.06717262 energy(sigma->0) = -384.04519640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5441113E+00 (-0.1524235E+00)
number of electron 184.0000101 magnetization
augmentation part 6.1684432 magnetization
Broyden mixing:
rms(total) = 0.12733E+00 rms(broyden)= 0.12719E+00
rms(prec ) = 0.14564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
2.2863 1.1204 0.9415 0.9415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20869.18589574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61199705
PAW double counting = 18924.93915482 -18780.68691568
entropy T*S EENTRO = 0.01646999
eigenvalues EBANDS = -2244.22146579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49009697 eV
energy without entropy = -383.50656696 energy(sigma->0) = -383.49558696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8183280E-01 (-0.1575492E-01)
number of electron 184.0000100 magnetization
augmentation part 6.1593728 magnetization
Broyden mixing:
rms(total) = 0.97940E-01 rms(broyden)= 0.97895E-01
rms(prec ) = 0.11511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
2.2639 1.2134 0.9521 1.0335 1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20887.14921400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07975732
PAW double counting = 18992.52353480 -18848.24154086
entropy T*S EENTRO = 0.04008519
eigenvalues EBANDS = -2226.69744500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40826416 eV
energy without entropy = -383.44834936 energy(sigma->0) = -383.42162589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1855238E-01 (-0.2624827E-01)
number of electron 184.0000100 magnetization
augmentation part 6.1592172 magnetization
Broyden mixing:
rms(total) = 0.82995E-01 rms(broyden)= 0.82818E-01
rms(prec ) = 0.97240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2175
2.2351 1.4711 1.0240 1.0240 0.7753 0.7753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20902.36506779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34218649
PAW double counting = 18997.47450390 -18853.13881781
entropy T*S EENTRO = 0.03541253
eigenvalues EBANDS = -2211.77448748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38971178 eV
energy without entropy = -383.42512431 energy(sigma->0) = -383.40151596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2302036E-01 (-0.1412580E-01)
number of electron 184.0000100 magnetization
augmentation part 6.1551912 magnetization
Broyden mixing:
rms(total) = 0.78581E-01 rms(broyden)= 0.78373E-01
rms(prec ) = 0.92590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
2.2603 1.3883 0.9612 0.9612 0.8111 0.8111 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20912.82624800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55638686
PAW double counting = 19003.35440540 -18858.99654077
entropy T*S EENTRO = 0.04421616
eigenvalues EBANDS = -2201.53546945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36669143 eV
energy without entropy = -383.41090759 energy(sigma->0) = -383.38143015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1009517E-01 (-0.3067002E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1532928 magnetization
Broyden mixing:
rms(total) = 0.47582E-01 rms(broyden)= 0.47547E-01
rms(prec ) = 0.61976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
2.0595 2.0595 1.0381 1.0381 0.8933 0.8933 0.5232 0.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20914.46287969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58936100
PAW double counting = 19007.24772862 -18862.88866820
entropy T*S EENTRO = 0.04398530
eigenvalues EBANDS = -2199.92268166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35659626 eV
energy without entropy = -383.40058155 energy(sigma->0) = -383.37125802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5770209E-02 (-0.5927175E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1532769 magnetization
Broyden mixing:
rms(total) = 0.77696E-01 rms(broyden)= 0.77463E-01
rms(prec ) = 0.90042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
2.4477 2.4477 1.1033 1.1033 0.8696 0.6243 0.6243 0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20930.93365029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82325662
PAW double counting = 18974.01629925 -18829.60671978
entropy T*S EENTRO = 0.04854202
eigenvalues EBANDS = -2183.73511225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35082605 eV
energy without entropy = -383.39936807 energy(sigma->0) = -383.36700672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1121720E-01 (-0.9282362E-02)
number of electron 184.0000100 magnetization
augmentation part 6.1532376 magnetization
Broyden mixing:
rms(total) = 0.39384E-01 rms(broyden)= 0.39072E-01
rms(prec ) = 0.47117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
2.6553 2.6553 1.0841 1.0841 0.9315 0.8513 0.8513 0.4746 0.4746 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20944.26892231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03465827
PAW double counting = 18967.79069566 -18823.35381961
entropy T*S EENTRO = 0.04703398
eigenvalues EBANDS = -2170.62581322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33960884 eV
energy without entropy = -383.38664283 energy(sigma->0) = -383.35528684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5882757E-03 (-0.7484564E-03)
number of electron 184.0000100 magnetization
augmentation part 6.1502561 magnetization
Broyden mixing:
rms(total) = 0.19602E-01 rms(broyden)= 0.19553E-01
rms(prec ) = 0.26626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
3.0313 2.6001 1.1073 1.1073 0.9052 0.9052 0.9265 0.7662 0.4969 0.4969
0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20952.49914642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14779123
PAW double counting = 18957.49342087 -18813.04617542
entropy T*S EENTRO = 0.04819518
eigenvalues EBANDS = -2162.52084093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34019712 eV
energy without entropy = -383.38839230 energy(sigma->0) = -383.35626218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7014437E-02 (-0.4990255E-03)
number of electron 184.0000100 magnetization
augmentation part 6.1482865 magnetization
Broyden mixing:
rms(total) = 0.17580E-01 rms(broyden)= 0.17544E-01
rms(prec ) = 0.22512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
3.1693 2.5333 1.3519 1.3519 0.9465 0.9465 1.0344 0.8277 0.8277 0.4874
0.4874 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20961.57106555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23900783
PAW double counting = 18941.81923873 -18797.36484756
entropy T*S EENTRO = 0.05067831
eigenvalues EBANDS = -2153.55678169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34721156 eV
energy without entropy = -383.39788987 energy(sigma->0) = -383.36410433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.9818478E-02 (-0.5053420E-03)
number of electron 184.0000100 magnetization
augmentation part 6.1479005 magnetization
Broyden mixing:
rms(total) = 0.11491E-01 rms(broyden)= 0.11459E-01
rms(prec ) = 0.14960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
3.6367 2.4991 1.4656 1.4656 0.9642 0.9642 0.9403 0.9403 0.7564 0.7564
0.4885 0.4885 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20968.31925984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28582861
PAW double counting = 18936.19272360 -18791.73805452
entropy T*S EENTRO = 0.05078913
eigenvalues EBANDS = -2146.86561539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35703003 eV
energy without entropy = -383.40781916 energy(sigma->0) = -383.37395974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4946742E-02 (-0.2008192E-03)
number of electron 184.0000100 magnetization
augmentation part 6.1484898 magnetization
Broyden mixing:
rms(total) = 0.10823E-01 rms(broyden)= 0.10816E-01
rms(prec ) = 0.13038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2250
3.8819 2.4771 1.4557 1.4557 1.0018 1.0018 0.9447 0.9389 0.9389 0.8476
0.8476 0.4889 0.4889 0.3800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20972.26289282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30779882
PAW double counting = 18929.98580907 -18785.52647542
entropy T*S EENTRO = 0.05018062
eigenvalues EBANDS = -2142.95295541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36197677 eV
energy without entropy = -383.41215739 energy(sigma->0) = -383.37870365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4322253E-02 (-0.1654310E-03)
number of electron 184.0000100 magnetization
augmentation part 6.1484608 magnetization
Broyden mixing:
rms(total) = 0.67552E-02 rms(broyden)= 0.67342E-02
rms(prec ) = 0.90431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
4.9236 2.4122 2.4122 1.1909 1.1100 1.1100 0.9678 0.9678 0.8499 0.8499
0.7573 0.7573 0.4894 0.4894 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20974.65411865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32198751
PAW double counting = 18929.72076842 -18785.26084219
entropy T*S EENTRO = 0.05091553
eigenvalues EBANDS = -2140.58156803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36629903 eV
energy without entropy = -383.41721456 energy(sigma->0) = -383.38327087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7348207E-02 (-0.1500551E-03)
number of electron 184.0000100 magnetization
augmentation part 6.1480361 magnetization
Broyden mixing:
rms(total) = 0.71418E-02 rms(broyden)= 0.71269E-02
rms(prec ) = 0.82393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
5.1093 2.4418 2.4418 1.1757 1.1757 1.1819 0.9470 0.9470 0.9474 0.9474
0.7385 0.7385 0.4895 0.4895 0.3800 0.5769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20978.74012605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33728310
PAW double counting = 18929.15684442 -18784.69570981
entropy T*S EENTRO = 0.05012329
eigenvalues EBANDS = -2136.51862056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37364723 eV
energy without entropy = -383.42377052 energy(sigma->0) = -383.39035500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2990454E-02 (-0.2356126E-04)
number of electron 184.0000100 magnetization
augmentation part 6.1482906 magnetization
Broyden mixing:
rms(total) = 0.33851E-02 rms(broyden)= 0.33775E-02
rms(prec ) = 0.43955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
5.9104 2.8204 2.2569 2.0108 0.9397 0.9397 1.1903 1.1903 0.9214 0.9214
0.8303 0.8303 0.8360 0.4893 0.4893 0.3800 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20979.43886471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33620065
PAW double counting = 18930.54333031 -18786.08187999
entropy T*S EENTRO = 0.05045041
eigenvalues EBANDS = -2135.82243274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37663769 eV
energy without entropy = -383.42708810 energy(sigma->0) = -383.39345449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7456835E-02 (-0.5631209E-04)
number of electron 184.0000100 magnetization
augmentation part 6.1480461 magnetization
Broyden mixing:
rms(total) = 0.30227E-02 rms(broyden)= 0.30151E-02
rms(prec ) = 0.34881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4246
6.8470 3.1030 2.2555 1.8252 0.9717 0.9717 1.2117 1.2117 1.0214 1.0214
1.0078 0.4893 0.4893 0.7380 0.7380 0.3800 0.6837 0.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20981.14587276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33051864
PAW double counting = 18935.17322777 -18790.71148781
entropy T*S EENTRO = 0.05065085
eigenvalues EBANDS = -2134.11768959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38409452 eV
energy without entropy = -383.43474537 energy(sigma->0) = -383.40097814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1645796E-02 (-0.1696827E-04)
number of electron 184.0000100 magnetization
augmentation part 6.1480232 magnetization
Broyden mixing:
rms(total) = 0.16515E-02 rms(broyden)= 0.16452E-02
rms(prec ) = 0.20398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
7.0656 3.2408 2.3526 1.7577 1.7577 0.9552 0.9552 1.0109 1.0109 0.8622
0.8622 0.9097 0.8437 0.8437 0.4893 0.4893 0.3800 0.6082 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20981.64456816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32895782
PAW double counting = 18934.33602469 -18789.87370997
entropy T*S EENTRO = 0.05039759
eigenvalues EBANDS = -2133.61940066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38574032 eV
energy without entropy = -383.43613791 energy(sigma->0) = -383.40253951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1336776E-02 (-0.5695899E-05)
number of electron 184.0000100 magnetization
augmentation part 6.1480325 magnetization
Broyden mixing:
rms(total) = 0.12884E-02 rms(broyden)= 0.12869E-02
rms(prec ) = 0.16012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
7.3549 3.4663 2.1704 1.9968 1.4638 1.4638 1.1436 1.1436 0.9681 0.9681
0.9798 0.8530 0.8530 0.4894 0.4894 0.3800 0.7036 0.7036 0.6720 0.6720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20981.75967248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32673917
PAW double counting = 18934.56361879 -18790.10138469
entropy T*S EENTRO = 0.05041801
eigenvalues EBANDS = -2133.50335428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38707710 eV
energy without entropy = -383.43749511 energy(sigma->0) = -383.40388310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1334308E-02 (-0.6857978E-05)
number of electron 184.0000100 magnetization
augmentation part 6.1480922 magnetization
Broyden mixing:
rms(total) = 0.18043E-02 rms(broyden)= 0.17995E-02
rms(prec ) = 0.20743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
7.6315 4.0155 2.4051 2.4051 1.4854 1.4854 1.3257 0.9655 0.9655 1.0746
1.0746 0.8562 0.8562 0.4894 0.4894 0.7714 0.7714 0.6830 0.6830 0.3800
0.6297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20981.90947310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32436758
PAW double counting = 18934.97002737 -18790.50755457
entropy T*S EENTRO = 0.05059110
eigenvalues EBANDS = -2133.35292816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38841140 eV
energy without entropy = -383.43900250 energy(sigma->0) = -383.40527510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1037794E-02 (-0.5889034E-05)
number of electron 184.0000100 magnetization
augmentation part 6.1480417 magnetization
Broyden mixing:
rms(total) = 0.50074E-03 rms(broyden)= 0.49445E-03
rms(prec ) = 0.61101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
8.0788 4.6531 2.5377 2.5377 1.6216 1.6216 0.9571 0.9571 1.1182 1.1182
1.0343 1.0343 0.8496 0.8496 0.4894 0.4894 0.3800 0.6994 0.6994 0.7591
0.7591 0.6428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20981.98579054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32227404
PAW double counting = 18934.81973303 -18790.35724718
entropy T*S EENTRO = 0.05050496
eigenvalues EBANDS = -2133.27548189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38944920 eV
energy without entropy = -383.43995415 energy(sigma->0) = -383.40628418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3281430E-03 (-0.1083649E-05)
number of electron 184.0000100 magnetization
augmentation part 6.1480038 magnetization
Broyden mixing:
rms(total) = 0.58087E-03 rms(broyden)= 0.57891E-03
rms(prec ) = 0.65807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
8.2399 4.9530 2.6287 2.6287 1.8910 1.8910 1.1530 1.1530 0.9692 0.9692
0.9878 0.9878 0.9318 0.9318 0.8416 0.8416 0.4894 0.4894 0.3800 0.6960
0.6960 0.7751 0.6535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20982.02498649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32185434
PAW double counting = 18934.79315593 -18790.33073852
entropy T*S EENTRO = 0.05048883
eigenvalues EBANDS = -2133.23610981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38977734 eV
energy without entropy = -383.44026617 energy(sigma->0) = -383.40660695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2027883E-03 (-0.5921516E-06)
number of electron 184.0000100 magnetization
augmentation part 6.1479956 magnetization
Broyden mixing:
rms(total) = 0.41775E-03 rms(broyden)= 0.41748E-03
rms(prec ) = 0.47900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6009
8.3367 5.5301 2.7512 2.5997 2.0568 2.0568 1.2615 1.2615 0.9659 0.9659
1.0278 1.0278 0.8399 0.8399 0.4894 0.4894 0.9691 0.9691 0.3800 0.6940
0.6940 0.7823 0.7823 0.6492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20982.05342799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32174234
PAW double counting = 18934.58060365 -18790.11820014
entropy T*S EENTRO = 0.05046747
eigenvalues EBANDS = -2133.20772384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38998013 eV
energy without entropy = -383.44044760 energy(sigma->0) = -383.40680262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1035125E-03 (-0.4143796E-06)
number of electron 184.0000100 magnetization
augmentation part 6.1480008 magnetization
Broyden mixing:
rms(total) = 0.15268E-03 rms(broyden)= 0.15056E-03
rms(prec ) = 0.19096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
8.5213 5.5810 2.7599 2.7599 2.0395 1.8390 1.8390 0.9657 0.9657 1.0838
1.0838 1.1618 0.4894 0.4894 0.8501 0.8501 1.0772 0.3800 0.9210 0.9210
0.6943 0.6943 0.8205 0.8205 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20982.06122095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32160191
PAW double counting = 18934.62676730 -18790.16439087
entropy T*S EENTRO = 0.05048924
eigenvalues EBANDS = -2133.19988865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39008364 eV
energy without entropy = -383.44057288 energy(sigma->0) = -383.40691339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5300326E-04 (-0.1937196E-06)
number of electron 184.0000100 magnetization
augmentation part 6.1480067 magnetization
Broyden mixing:
rms(total) = 0.17058E-03 rms(broyden)= 0.17013E-03
rms(prec ) = 0.19412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
8.6503 6.0680 3.4547 2.4437 2.4437 1.9225 1.9225 1.2613 1.2613 0.9638
0.9638 1.0953 1.0953 0.4894 0.4894 0.8486 0.8486 0.3800 0.9600 0.9600
0.6954 0.6954 0.8733 0.8129 0.8129 0.6453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20982.08078009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32167174
PAW double counting = 18934.50283213 -18790.04043834
entropy T*S EENTRO = 0.05047755
eigenvalues EBANDS = -2133.18045802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39013664 eV
energy without entropy = -383.44061420 energy(sigma->0) = -383.40696250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4007465E-04 (-0.1922592E-06)
number of electron 184.0000100 magnetization
augmentation part 6.1480044 magnetization
Broyden mixing:
rms(total) = 0.13452E-03 rms(broyden)= 0.13440E-03
rms(prec ) = 0.14971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
8.6983 6.1556 3.6076 2.6080 2.3902 1.7971 1.7971 1.3179 1.3179 0.9635
0.9635 1.0855 1.0855 1.0972 0.8495 0.8495 0.4894 0.4894 0.9551 0.9551
0.3800 0.6953 0.6953 0.8069 0.8069 0.7582 0.6449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20982.08929730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32181711
PAW double counting = 18934.57095315 -18790.10858639
entropy T*S EENTRO = 0.05048761
eigenvalues EBANDS = -2133.17210927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39017672 eV
energy without entropy = -383.44066433 energy(sigma->0) = -383.40700592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7132978E-05 (-0.5550347E-07)
number of electron 184.0000100 magnetization
augmentation part 6.1480044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.79485278
-Hartree energ DENC = -20982.09124308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32181019
PAW double counting = 18934.56051830 -18790.09816323
entropy T*S EENTRO = 0.05048214
eigenvalues EBANDS = -2133.17014655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39018385 eV
energy without entropy = -383.44066599 energy(sigma->0) = -383.40701123
--------------------------------------------------------------------------------------------------------
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 -57.5843 2 -57.4236 3 -57.9645 4 -57.6568 5 -57.5582
6 -58.0303 7 -93.0683 8 -93.5213 9 -93.0486 10 -92.7845
11 -92.7600 12 -93.1907 13 -93.5843 14 -93.1297 15 -92.8092
16 -92.7716 17 -79.3694 18 -79.7103 19 -80.4305 20 -80.2447
21 -79.5291 22 -79.8146 23 -80.5068 24 -80.3050 25 -71.9688
26 -72.1999 27 -72.2615 28 -71.9221 29 -72.1353 30 -72.3091
31 -41.6994 32 -41.6061 33 -43.4110 34 -41.2182 35 -41.1739
36 -41.2800 37 -41.7606 38 -41.7968 39 -41.7313 40 -44.7569
41 -44.6902 42 -39.7484 43 -39.7266 44 -39.7068 45 -39.7613
46 -39.7109 47 -39.7848 48 -42.8975 49 -42.9194 50 -42.9007
51 -42.9967 52 -41.7711 53 -41.6869 54 -43.5506 55 -41.4331
56 -41.3908 57 -41.5038 58 -41.8268 59 -41.8543 60 -41.8025
61 -44.8261 62 -44.7431 63 -39.9130 64 -39.8351 65 -39.8300
66 -39.8139 67 -39.7186 68 -39.7788 69 -42.8989 70 -42.8995
71 -43.0152 72 -43.0359
E-fermi : -5.1650 XC(G=0): -1.0294 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0686 2.00000
2 -25.0074 2.00000
3 -24.5217 2.00000
4 -24.4506 2.00000
5 -24.1677 2.00000
6 -24.0620 2.00000
7 -23.6567 2.00000
8 -23.5298 2.00000
9 -20.5333 2.00000
10 -20.4997 2.00000
11 -20.3241 2.00000
12 -20.3134 2.00000
13 -19.5376 2.00000
14 -19.5351 2.00000
15 -17.3073 2.00000
16 -17.2261 2.00000
17 -16.8313 2.00000
18 -16.6980 2.00000
19 -16.4316 2.00000
20 -16.2740 2.00000
21 -13.7206 2.00000
22 -13.5931 2.00000
23 -13.3752 2.00000
24 -13.2271 2.00000
25 -12.8074 2.00000
26 -12.7468 2.00000
27 -12.5698 2.00000
28 -12.5116 2.00000
29 -12.2658 2.00000
30 -12.1385 2.00000
31 -11.7034 2.00000
32 -11.6338 2.00000
33 -11.4246 2.00000
34 -11.3660 2.00000
35 -11.3021 2.00000
36 -11.2965 2.00000
37 -10.5625 2.00000
38 -10.5133 2.00000
39 -10.2518 2.00000
40 -10.1732 2.00000
41 -10.0256 2.00000
42 -9.9211 2.00000
43 -9.8631 2.00000
44 -9.7813 2.00000
45 -9.6665 2.00000
46 -9.6408 2.00000
47 -9.5583 2.00000
48 -9.5457 2.00000
49 -9.4428 2.00000
50 -9.3957 2.00000
51 -9.2914 2.00000
52 -9.2031 2.00000
53 -9.1684 2.00000
54 -9.0982 2.00000
55 -9.0727 2.00000
56 -8.9340 2.00000
57 -8.8157 2.00000
58 -8.7085 2.00000
59 -8.6383 2.00000
60 -8.6313 2.00000
61 -8.4715 2.00000
62 -8.4420 2.00000
63 -8.2205 2.00000
64 -8.1681 2.00000
65 -8.1086 2.00000
66 -8.0671 2.00000
67 -7.9238 2.00000
68 -7.9173 2.00000
69 -7.8656 2.00000
70 -7.7890 2.00000
71 -7.5276 2.00000
72 -7.4578 2.00000
73 -7.4367 2.00000
74 -7.3481 2.00000
75 -7.1924 2.00000
76 -7.1116 2.00000
77 -7.0532 2.00000
78 -7.0384 2.00000
79 -6.8821 2.00000
80 -6.8495 2.00000
81 -6.7789 2.00000
82 -6.7278 2.00000
83 -6.7143 2.00000
84 -6.5639 2.00000
85 -6.1027 2.00000
86 -6.0479 2.00000
87 -5.9494 2.00000
88 -5.8875 2.00000
89 -5.3768 2.06045
90 -5.3737 2.05816
91 -5.3273 1.98588
92 -5.2983 1.89550
93 -0.8338 -0.00000
94 -0.7613 -0.00000
95 -0.3711 -0.00000
96 -0.2984 -0.00000
97 -0.1904 -0.00000
98 -0.1078 -0.00000
99 -0.0459 -0.00000
100 -0.0018 -0.00000
101 0.1528 -0.00000
102 0.2564 0.00000
103 0.2878 0.00000
104 0.3461 0.00000
105 0.3864 0.00000
106 0.4108 0.00000
107 0.5275 0.00000
108 0.5449 0.00000
109 0.5717 0.00000
110 0.6179 0.00000
111 0.6650 0.00000
112 0.6729 0.00000
113 0.6776 0.00000
114 0.7074 0.00000
115 0.7490 0.00000
116 0.7802 0.00000
117 0.8105 0.00000
118 0.8226 0.00000
119 0.8456 0.00000
120 0.8605 0.00000
121 0.9131 0.00000
122 0.9204 0.00000
123 0.9426 0.00000
124 1.0561 0.00000
125 1.0712 0.00000
126 1.0806 0.00000
127 1.0980 0.00000
128 1.1201 0.00000
129 1.1661 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 17.999 0.002 0.004 -0.001 -0.006 -0.014 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 8.441 -0.002
-0.001 -0.001 -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 -0.014 -0.003 8.441 -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
7.243 -3.067 0.101 0.203 -0.037 0.015 0.032 -0.006
-3.067 1.327 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -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 4976.67672 4131.96896 5516.13640 667.71893 -456.85537 1338.73329
Hartree 6943.69999 6269.29809 7769.10086 566.47148 -385.38298 1284.80882
E(xc) -723.85810 -724.21529 -723.97964 0.27422 -0.29846 -0.02079
Local -13911.64301-12390.48067-15252.82304 -1226.43965 820.47142 -2625.23891
n-local -65.20759 -62.86797 -64.75885 -0.05729 -0.27333 -1.39936
augment 10.94041 10.19429 10.08180 -0.35710 1.46123 -0.04767
Kinetic 2746.44055 2742.33810 2722.62009 -7.25555 20.92010 3.84945
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1882772 -11.0017504 -10.8596460 0.3550569 0.0426119 0.6848379
in kB -1.8137141 -1.9585284 -1.9332310 0.0632071 0.0075858 0.1219146
external PRESSURE = -1.9018245 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
-----------------------------------------------------------------------------------------------
0.993E+02 -.309E+02 -.107E+03 -.981E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 -.317E-04 -.144E-04 0.141E-03
0.582E+02 0.183E+03 0.280E+02 -.579E+02 -.180E+03 -.277E+02 -.304E+00 -.301E+01 -.268E+00 0.479E-04 -.126E-03 -.158E-04
0.155E+03 0.112E+03 0.248E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.246E+00 -.444E-04 -.493E-05 0.215E-05
-.132E+03 -.310E+02 -.105E+03 0.129E+03 0.312E+02 0.102E+03 0.267E+01 -.173E+00 0.258E+01 0.406E-04 -.985E-04 0.526E-04
0.640E+02 -.641E+02 -.977E+02 -.612E+02 0.634E+02 0.963E+02 -.267E+01 0.917E+00 0.138E+01 0.181E-03 -.175E-04 0.232E-03
0.520E+02 -.151E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.221E+01 0.165E+01 0.125E+01 -.733E-06 -.820E-04 0.160E-03
0.849E+02 0.550E+02 -.954E+00 -.871E+02 -.568E+02 -.635E+00 0.217E+01 0.182E+01 0.160E+01 0.699E-05 -.716E-04 -.222E-04
0.118E+03 0.230E+02 -.219E+02 -.118E+03 -.259E+02 0.235E+02 0.151E+00 0.287E+01 -.162E+01 -.292E-04 0.621E-05 0.794E-04
-.210E+02 -.159E+03 0.267E+02 0.227E+02 0.162E+03 -.279E+02 -.162E+01 -.245E+01 0.120E+01 -.109E-03 -.181E-04 0.782E-04
-.410E+02 0.971E+02 0.776E+02 0.425E+02 -.980E+02 -.785E+02 -.156E+01 0.776E+00 0.935E+00 -.550E-04 -.356E-03 -.347E-04
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-.391E+02 -.522E+02 -.468E+02 0.375E+02 0.549E+02 0.474E+02 0.170E+01 -.268E+01 -.538E+00 0.162E-03 -.134E-03 -.172E-04
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0.510E+02 0.103E+03 0.895E+02 -.528E+02 -.104E+03 -.911E+02 0.180E+01 0.404E+00 0.160E+01 0.179E-03 0.489E-04 0.225E-03
0.714E+02 0.113E+03 -.103E+03 -.728E+02 -.113E+03 0.105E+03 0.143E+01 0.179E+00 -.192E+01 0.362E-03 -.237E-04 -.227E-04
-.844E+02 -.655E+02 0.261E+03 0.120E+03 0.630E+02 -.272E+03 -.361E+02 0.252E+01 0.104E+02 0.982E-04 -.128E-03 -.196E-03
0.782E+02 -.557E+02 -.103E+03 -.852E+02 0.528E+02 0.121E+03 0.696E+01 0.287E+01 -.177E+02 -.597E-04 -.727E-04 0.129E-03
0.657E+02 -.111E+03 0.243E+03 -.319E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.170E+01 -.361E-04 -.106E-03 -.164E-03
0.235E+03 -.228E+03 -.516E+02 -.219E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.864E+01 -.745E-04 -.811E-04 0.192E-03
-.399E+02 0.197E+02 0.296E+03 0.249E+02 -.485E+02 -.314E+03 0.150E+02 0.288E+02 0.186E+02 0.253E-03 -.179E-03 -.201E-03
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-.311E+03 -.172E+03 -.279E+02 0.337E+03 0.158E+03 0.454E+01 -.264E+02 0.139E+02 0.233E+02 -.114E-03 -.170E-03 0.808E-04
-.861E+00 0.503E+02 -.632E+01 0.690E+00 -.519E+02 0.675E+01 0.127E+00 0.166E+01 -.407E+00 -.253E-03 -.255E-03 0.167E-03
0.994E+02 0.413E+02 -.204E+03 -.983E+02 -.565E+02 0.207E+03 -.113E+01 0.152E+02 -.312E+01 -.579E-04 -.389E-04 0.191E-03
0.253E+02 -.120E+03 0.736E+02 -.387E+02 0.120E+03 -.781E+02 0.134E+02 -.161E+00 0.441E+01 0.370E-03 -.132E-03 0.125E-03
-.438E+02 0.132E+03 -.103E+00 0.427E+02 -.132E+03 0.529E+00 0.109E+01 0.685E+00 -.445E+00 0.200E-03 -.267E-03 0.967E-04
-.705E+02 0.798E+02 -.212E+03 0.571E+02 -.851E+02 0.218E+03 0.133E+02 0.530E+01 -.602E+01 -.376E-04 -.428E-04 -.210E-03
-.745E+02 0.184E+03 0.101E+03 0.607E+02 -.186E+03 -.107E+03 0.139E+02 0.120E+01 0.594E+01 0.957E-04 0.192E-03 0.226E-03
0.442E+02 0.278E+02 -.719E+02 -.458E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.126E-04 0.605E-06 0.551E-04
0.941E+01 -.737E+02 -.428E+02 -.827E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.105E-04 -.509E-05 0.435E-04
0.457E+02 -.462E+02 0.775E+02 -.518E+02 0.495E+02 -.814E+02 0.615E+01 -.333E+01 0.394E+01 0.346E-04 -.217E-04 -.342E-04
0.268E+02 0.632E+02 -.495E+02 -.275E+02 -.655E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 0.137E-04 -.281E-04 0.130E-04
-.360E+02 0.599E+02 0.339E+02 0.406E+02 -.618E+02 -.359E+02 -.465E+01 0.189E+01 0.197E+01 0.199E-04 -.405E-04 -.128E-04
0.496E+02 0.583E+02 0.412E+02 -.534E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.207E-04 -.332E-04 -.178E-04
0.719E+02 0.144E+02 0.468E+02 -.758E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 -.269E-04 0.480E-05 -.307E-04
0.567E+02 0.406E+02 -.475E+02 -.590E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.276E-04 -.291E-05 0.558E-04
0.311E+01 0.677E+02 0.277E+02 0.143E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.221E-04 -.291E-04 -.249E-04
0.644E+02 -.602E+02 0.934E+02 -.690E+02 0.642E+02 -.990E+02 0.458E+01 -.402E+01 0.567E+01 -.202E-04 0.532E-05 -.662E-04
0.113E+03 0.293E+00 -.450E+02 -.121E+03 -.217E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.204E-04 -.588E-05 0.456E-04
-.115E+02 -.344E+02 0.489E+02 0.125E+02 0.353E+02 -.518E+02 -.102E+01 -.863E+00 0.286E+01 -.209E-04 -.107E-05 -.466E-04
0.895E+01 -.628E+02 -.272E+02 -.901E+01 0.653E+02 0.291E+02 0.603E-01 -.245E+01 -.189E+01 -.290E-04 0.680E-05 0.470E-04
-.106E+02 0.414E+02 -.862E+01 0.120E+02 -.435E+02 0.102E+02 -.147E+01 0.213E+01 -.159E+01 0.454E-04 -.114E-03 0.386E-04
-.527E+01 0.229E+02 0.575E+02 0.539E+01 -.237E+02 -.605E+02 -.125E+00 0.729E+00 0.300E+01 0.396E-05 -.749E-04 -.786E-04
0.267E+02 0.601E+02 -.172E+01 -.287E+02 -.621E+02 0.476E+00 0.194E+01 0.205E+01 0.125E+01 0.614E-05 -.277E-04 0.166E-04
-.156E+02 0.442E+02 -.322E+02 0.180E+02 -.457E+02 0.335E+02 -.247E+01 0.146E+01 -.124E+01 -.431E-05 -.214E-04 0.253E-04
0.866E+02 -.191E+02 -.264E+02 -.933E+02 0.213E+02 0.253E+02 0.674E+01 -.224E+01 0.112E+01 0.208E-04 -.107E-04 0.396E-04
-.180E+02 -.431E+02 -.791E+02 0.214E+02 0.474E+02 0.838E+02 -.338E+01 -.420E+01 -.474E+01 -.185E-04 -.161E-04 0.158E-05
-.378E+02 -.385E+02 0.711E+02 0.425E+02 0.406E+02 -.759E+02 -.478E+01 -.215E+01 0.485E+01 0.103E-03 0.312E-04 -.952E-04
0.533E+01 -.545E+02 -.589E+02 -.432E+01 0.577E+02 0.650E+02 -.118E+01 -.321E+01 -.632E+01 0.314E-04 0.442E-04 0.113E-03
-.213E+02 -.107E+02 -.860E+02 0.207E+02 0.108E+02 0.912E+02 0.551E+00 -.103E+00 -.522E+01 -.718E-05 -.187E-04 0.397E-04
-.945E+02 0.159E+02 -.785E+01 0.994E+02 -.177E+02 0.701E+01 -.489E+01 0.182E+01 0.842E+00 -.873E-05 -.325E-04 -.221E-05
-.373E+02 -.631E+02 0.749E+02 0.402E+02 0.700E+02 -.778E+02 -.297E+01 -.686E+01 0.287E+01 0.123E-04 -.640E-04 -.278E-04
0.125E+02 -.500E+01 -.831E+02 -.125E+02 0.399E+01 0.886E+02 0.425E-01 0.101E+01 -.534E+01 0.210E-04 -.182E-04 0.101E-03
0.350E+02 0.242E+02 0.187E+01 -.381E+02 -.280E+02 -.416E+01 0.326E+01 0.370E+01 0.238E+01 0.734E-04 -.388E-04 0.712E-04
0.379E+02 -.680E+02 -.114E+02 -.399E+02 0.727E+02 0.107E+02 0.209E+01 -.477E+01 0.774E+00 0.235E-04 0.313E-04 0.579E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.873E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.314E-06 -.151E-04 0.246E-04
0.374E+01 -.358E+02 -.736E+02 -.351E+01 0.364E+02 0.789E+02 -.230E+00 -.557E+00 -.532E+01 0.138E-05 -.158E-04 0.862E-04
0.615E+02 -.156E+02 -.433E+00 -.662E+02 0.133E+02 -.669E+00 0.474E+01 0.232E+01 0.110E+01 -.112E-04 -.227E-04 0.309E-04
-.361E+02 -.892E+02 0.869E+02 0.382E+02 0.954E+02 -.919E+02 -.206E+01 -.627E+01 0.504E+01 0.116E-04 -.205E-04 -.546E-04
-.377E+02 -.904E+02 -.710E+02 0.380E+02 0.964E+02 0.767E+02 -.336E+00 -.605E+01 -.568E+01 -.993E-05 -.375E-04 0.260E-04
-.476E+02 0.152E+02 0.515E+02 0.483E+02 -.154E+02 -.545E+02 -.727E+00 0.158E+00 0.298E+01 0.116E-05 -.453E-04 0.333E-04
-.721E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 -.532E-04 -.439E-04 0.200E-05
0.365E+02 0.452E+02 0.281E+00 -.391E+02 -.465E+02 0.702E+00 0.263E+01 0.134E+01 -.984E+00 0.593E-04 0.126E-04 0.121E-04
0.597E+01 0.223E+01 0.532E+02 -.651E+01 -.452E+00 -.557E+02 0.538E+00 -.178E+01 0.249E+01 0.405E-04 -.349E-04 0.639E-04
0.351E+02 -.173E+01 -.293E+02 -.374E+02 0.375E+01 0.295E+02 0.232E+01 -.201E+01 -.193E+00 0.978E-04 -.516E-04 0.428E-04
0.176E+02 0.580E+02 -.254E+02 -.187E+02 -.609E+02 0.258E+02 0.110E+01 0.286E+01 -.394E+00 0.781E-04 0.655E-04 -.375E-04
-.293E+02 -.578E+02 -.556E+02 0.306E+02 0.647E+02 0.573E+02 -.133E+01 -.687E+01 -.167E+01 -.119E-04 -.574E-04 -.513E-04
-.765E+02 0.575E+02 -.451E+02 0.822E+02 -.617E+02 0.465E+02 -.567E+01 0.415E+01 -.147E+01 -.476E-04 0.380E-04 -.827E-04
-.708E+02 0.120E+02 0.649E+02 0.759E+02 -.105E+02 -.697E+02 -.514E+01 -.153E+01 0.477E+01 -.255E-05 0.353E-04 0.671E-04
-.356E+02 0.836E+02 -.329E+02 0.376E+02 -.889E+02 0.372E+02 -.195E+01 0.539E+01 -.431E+01 -.253E-06 0.784E-04 0.191E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.592E+02 -.314E+02 0.213E-12 0.171E-12 -.639E-13 -.395E+02 0.592E+02 0.314E+02 0.160E-02 -.392E-02 0.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38513 10.54558 4.83604 0.000268 0.003211 -0.007056
7.94403 7.94236 4.10296 0.006381 0.000799 0.002766
4.03820 9.12136 3.35475 0.001367 -0.002635 -0.000878
19.42079 12.77039 7.35404 0.010625 0.016727 0.009059
16.52717 11.61578 7.37592 0.083892 0.129097 0.021091
17.92261 15.51264 7.35229 -0.001754 -0.002669 0.005431
8.00311 9.80613 4.20827 -0.000057 0.002741 0.008489
4.98417 10.71586 3.62116 -0.002068 -0.004013 -0.002721
10.74658 10.78985 5.34935 0.008760 -0.001637 0.002275
13.41983 9.50129 5.35927 -0.049456 -0.097114 -0.030172
11.17714 8.44805 7.21641 0.012161 -0.002621 -0.002506
18.23690 11.49378 6.63747 0.036997 0.028279 -0.015265
19.35012 14.50378 6.68198 -0.005577 -0.009108 -0.012735
19.14480 8.44089 6.58124 0.005616 0.027596 0.014057
17.19876 6.41296 5.52578 -0.001976 0.018620 0.004321
17.04487 7.33179 8.44970 0.021097 0.005583 0.037621
8.38193 10.46986 2.74212 -0.006713 -0.015759 -0.002117
9.20227 10.21168 5.27347 -0.009868 -0.002531 -0.008665
5.71888 11.23204 2.20678 0.006044 -0.002319 0.009986
3.92367 11.93874 4.02409 0.013237 -0.010114 0.001111
18.16678 11.65919 4.99062 -0.024941 0.024642 0.030535
18.82621 9.99976 6.99962 0.018803 -0.045314 -0.001977
19.21991 14.28845 5.02455 0.003086 0.006532 -0.000501
20.77872 15.33042 6.91659 0.009019 0.014504 0.005464
11.78983 9.53171 5.97354 -0.044319 -0.000385 0.016725
10.30436 9.20437 8.49680 -0.020061 0.002025 0.000071
14.07445 11.09344 5.44983 -0.064030 0.122616 -0.128721
17.78560 7.39803 6.85361 -0.006800 -0.011982 -0.019222
18.10174 7.70692 9.75508 -0.026244 -0.018879 -0.024160
18.24956 5.15964 4.96647 0.008130 -0.003710 -0.018994
6.03679 9.97359 5.71330 -0.000141 -0.002242 -0.002695
6.61985 11.56218 5.19881 0.005840 0.004040 -0.004020
7.61490 10.87013 2.28085 0.004503 0.000923 -0.005376
7.78957 7.48333 5.09116 -0.000651 -0.004184 -0.006469
8.89598 7.56245 3.70125 -0.005840 -0.004436 0.005590
7.14100 7.60029 3.43254 -0.004403 -0.000309 -0.000410
3.24261 9.24473 2.60395 0.000549 0.003924 -0.000484
3.57222 8.76610 4.28735 -0.001739 0.001638 0.002021
4.71051 8.32534 3.00031 -0.002238 -0.000819 0.000671
5.16484 11.69396 1.55843 -0.013625 0.009297 -0.009882
3.07256 11.69164 4.41550 -0.009470 -0.008305 0.007708
11.23863 11.18943 4.00064 -0.002701 0.000951 0.010188
10.71287 11.96707 6.26529 0.001081 -0.002682 -0.001553
14.14317 8.45295 6.15040 -0.007613 0.036221 -0.021885
13.48581 9.15430 3.90936 -0.001223 -0.020990 -0.020998
10.23315 7.46448 6.61177 0.003433 0.004766 -0.001940
12.36173 7.76303 7.80532 -0.000836 0.000256 -0.005825
9.35554 9.53370 8.33282 0.006664 -0.002383 0.000449
10.78458 9.81165 9.15702 -0.001322 0.005377 0.002077
14.76772 11.39435 4.76338 -0.079426 -0.042750 0.055256
14.25189 11.53886 6.34926 -0.172440 -0.021780 -0.173165
19.29655 12.80142 8.45073 0.005021 -0.002174 -0.015063
20.44248 12.39451 7.16770 0.012558 0.007988 -0.002873
18.53709 12.50708 4.66363 -0.011994 -0.023094 0.011067
16.52916 11.41801 8.45389 0.034531 0.004215 0.151879
15.86836 10.87762 6.89783 0.202726 -0.052379 0.086925
16.09080 12.61684 7.20909 0.062161 -0.070751 0.033644
17.89996 16.52113 6.91167 -0.000803 0.005342 -0.004016
17.98431 15.62293 8.44642 -0.000593 0.002377 0.000818
16.96043 15.02917 7.12434 0.006544 0.006825 0.002051
19.46167 15.03634 4.45535 -0.000356 -0.007249 0.001391
20.78892 16.03153 7.58594 0.002135 -0.005046 -0.007254
19.49170 8.34032 5.13025 -0.000551 0.004122 -0.000385
20.32078 8.03391 7.40324 0.000885 0.006181 0.001274
15.94557 5.77316 6.01861 0.001679 0.002225 -0.001281
16.95373 7.27076 4.33164 0.000792 -0.005720 0.007729
15.92993 8.31945 8.54371 -0.006774 0.000739 0.007860
16.52901 5.94341 8.62630 0.002989 -0.007001 -0.003224
18.29892 8.67853 9.97925 0.003638 0.010508 -0.000543
18.91202 7.12454 9.95142 0.006058 0.001991 0.004270
18.98853 5.38079 4.30261 -0.014863 -0.001180 0.004343
18.53639 4.40431 5.58499 -0.005804 -0.006612 -0.001179
-----------------------------------------------------------------------------------
total drift: -0.024675 -0.004227 0.024734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3901838520 eV
energy without entropy= -383.4406659943 energy(sigma->0) = -383.40701123
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.674 1.509 0.017 2.200
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.679 0.986 0.240 1.905
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.274 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.235 0.014 3.212
27 0.965 2.236 0.014 3.214
28 0.975 2.196 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 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 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 720.089
User time (sec): 649.218
System time (sec): 70.872
Elapsed time (sec): 721.299
Maximum memory used (kb): 1307092.
Average memory used (kb): N/A
Minor page faults: 388561
Major page faults: 0
Voluntary context switches: 12715