iterations/neb0_image03_iter44_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:24:26
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.557 0.580 0.503- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.442 0.475 0.348- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.614 0.574 0.451- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.72 28 1.75
16 0.573 0.365 0.571- 67 1.49 68 1.49 29 1.74 28 1.76
17 0.274 0.523 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.583 0.342- 54 0.98 12 1.66
22 0.633 0.500 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.385 0.658- 70 1.01 69 1.01 16 1.74
30 0.613 0.257 0.338- 71 1.02 72 1.02 15 1.72
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.286- 20 0.97
42 0.370 0.561 0.260- 9 1.48
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.468 0.578 0.412- 27 1.02
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.536 0.542 0.471- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.579- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.673- 29 1.01
70 0.635 0.356 0.672- 29 1.01
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.379- 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)
0.207946220 0.528249020 0.313997370
0.259611440 0.397818510 0.265858100
0.129521740 0.457071670 0.215350220
0.652879300 0.638079510 0.498314030
0.557031100 0.580099710 0.502643300
0.602532080 0.774908350 0.498177820
0.261681880 0.490910860 0.272410150
0.161304650 0.536560320 0.233034920
0.353299620 0.540736920 0.348988390
0.441803440 0.475309620 0.347537710
0.367597880 0.423179390 0.473040730
0.613510330 0.574213290 0.451339530
0.650290050 0.724537480 0.453361040
0.643303840 0.421409100 0.447560180
0.578370580 0.319818580 0.376864070
0.572852550 0.365387640 0.571077380
0.273909520 0.522606070 0.173581930
0.301965380 0.511501970 0.342622090
0.185749610 0.562616510 0.138832600
0.126124990 0.597544050 0.261123480
0.609534550 0.582593000 0.341673730
0.633472930 0.499560090 0.474974900
0.646853870 0.713208430 0.342830180
0.697704960 0.766241570 0.469321590
0.387900070 0.477635600 0.390408910
0.338216510 0.460726220 0.558457320
0.462626770 0.555728500 0.351997010
0.597931250 0.369056860 0.465212820
0.608701950 0.384559920 0.658185520
0.612774230 0.257101060 0.338386240
0.196274260 0.499708180 0.372445870
0.215915360 0.579138810 0.337760010
0.248886260 0.544448620 0.143329320
0.254387290 0.374461270 0.331343000
0.291273490 0.378595950 0.239142980
0.232847180 0.381063070 0.220953960
0.103053960 0.463602920 0.165232870
0.113857200 0.439612980 0.277587820
0.151769460 0.417011230 0.191879670
0.167014000 0.585745730 0.096089780
0.097585110 0.585076820 0.286422360
0.369751530 0.560822890 0.259543980
0.352038060 0.599280430 0.409975290
0.466321970 0.423819050 0.400780910
0.444106190 0.457321850 0.251403220
0.336221250 0.374149390 0.432436170
0.407114860 0.388868860 0.511863220
0.306686520 0.477403290 0.547047590
0.354109440 0.491756330 0.602080680
0.487152280 0.569764530 0.308934060
0.467793970 0.578098150 0.411920840
0.648514100 0.639260060 0.571334670
0.687002210 0.619775600 0.485830740
0.622704180 0.624187470 0.318898690
0.556616290 0.571034670 0.574987120
0.536239160 0.541681900 0.470772230
0.541808920 0.629244210 0.489816450
0.601633200 0.825334470 0.468700040
0.604523310 0.780526410 0.571192890
0.570383090 0.750852300 0.483269830
0.653904120 0.751010770 0.304611420
0.697946000 0.801102570 0.513961030
0.654640160 0.416296820 0.350444500
0.682552310 0.401026330 0.502218550
0.536432260 0.288352180 0.409628130
0.570014930 0.362880440 0.297281490
0.535608730 0.414558130 0.578861820
0.556234970 0.295569910 0.583658410
0.614676120 0.433011820 0.673246610
0.635320680 0.355682090 0.671967490
0.637431500 0.268258170 0.294319870
0.622328750 0.218936280 0.379469230
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)
0.20794622 0.52824902 0.31399737
0.25961144 0.39781851 0.26585810
0.12952174 0.45707167 0.21535022
0.65287930 0.63807951 0.49831403
0.55703110 0.58009971 0.50264330
0.60253208 0.77490835 0.49817782
0.26168188 0.49091086 0.27241015
0.16130465 0.53656032 0.23303492
0.35329962 0.54073692 0.34898839
0.44180344 0.47530962 0.34753771
0.36759788 0.42317939 0.47304073
0.61351033 0.57421329 0.45133953
0.65029005 0.72453748 0.45336104
0.64330384 0.42140910 0.44756018
0.57837058 0.31981858 0.37686407
0.57285255 0.36538764 0.57107738
0.27390952 0.52260607 0.17358193
0.30196538 0.51150197 0.34262209
0.18574961 0.56261651 0.13883260
0.12612499 0.59754405 0.26112348
0.60953455 0.58259300 0.34167373
0.63347293 0.49956009 0.47497490
0.64685387 0.71320843 0.34283018
0.69770496 0.76624157 0.46932159
0.38790007 0.47763560 0.39040891
0.33821651 0.46072622 0.55845732
0.46262677 0.55572850 0.35199701
0.59793125 0.36905686 0.46521282
0.60870195 0.38455992 0.65818552
0.61277423 0.25710106 0.33838624
0.19627426 0.49970818 0.37244587
0.21591536 0.57913881 0.33776001
0.24888626 0.54444862 0.14332932
0.25438729 0.37446127 0.33134300
0.29127349 0.37859595 0.23914298
0.23284718 0.38106307 0.22095396
0.10305396 0.46360292 0.16523287
0.11385720 0.43961298 0.27758782
0.15176946 0.41701123 0.19187967
0.16701400 0.58574573 0.09608978
0.09758511 0.58507682 0.28642236
0.36975153 0.56082289 0.25954398
0.35203806 0.59928043 0.40997529
0.46632197 0.42381905 0.40078091
0.44410619 0.45732185 0.25140322
0.33622125 0.37414939 0.43243617
0.40711486 0.38886886 0.51186322
0.30668652 0.47740329 0.54704759
0.35410944 0.49175633 0.60208068
0.48715228 0.56976453 0.30893406
0.46779397 0.57809815 0.41192084
0.64851410 0.63926006 0.57133467
0.68700221 0.61977560 0.48583074
0.62270418 0.62418747 0.31889869
0.55661629 0.57103467 0.57498712
0.53623916 0.54168190 0.47077223
0.54180892 0.62924421 0.48981645
0.60163320 0.82533447 0.46870004
0.60452331 0.78052641 0.57119289
0.57038309 0.75085230 0.48326983
0.65390412 0.75101077 0.30461142
0.69794600 0.80110257 0.51396103
0.65464016 0.41629682 0.35044450
0.68255231 0.40102633 0.50221855
0.53643226 0.28835218 0.40962813
0.57001493 0.36288044 0.29728149
0.53560873 0.41455813 0.57886182
0.55623497 0.29556991 0.58365841
0.61467612 0.43301182 0.67324661
0.63532068 0.35568209 0.67196749
0.63743150 0.26825817 0.29431987
0.62232875 0.21893628 0.37946923
position of ions in cartesian coordinates (Angst):
6.23838660 10.56498040 4.70996055
7.78834320 7.95637020 3.98787150
3.88565220 9.14143340 3.23025330
19.58637900 12.76159020 7.47471045
16.71093300 11.60199420 7.53964950
18.07596240 15.49816700 7.47266730
7.85045640 9.81821720 4.08615225
4.83913950 10.73120640 3.49552380
10.59898860 10.81473840 5.23482585
13.25410320 9.50619240 5.21306565
11.02793640 8.46358780 7.09561095
18.40530990 11.48426580 6.77009295
19.50870150 14.49074960 6.80041560
19.29911520 8.42818200 6.71340270
17.35111740 6.39637160 5.65296105
17.18557650 7.30775280 8.56616070
8.21728560 10.45212140 2.60372895
9.05896140 10.23003940 5.13933135
5.57248830 11.25233020 2.08248900
3.78374970 11.95088100 3.91685220
18.28603650 11.65186000 5.12510595
19.00418790 9.99120180 7.12462350
19.40561610 14.26416860 5.14245270
20.93114880 15.32483140 7.03982385
11.63700210 9.55271200 5.85613365
10.14649530 9.21452440 8.37685980
13.87880310 11.11457000 5.27995515
17.93793750 7.38113720 6.97819230
18.26105850 7.69119840 9.87278280
18.38322690 5.14202120 5.07579360
5.88822780 9.99416360 5.58668805
6.47746080 11.58277620 5.06640015
7.46658780 10.88897240 2.14993980
7.63161870 7.48922540 4.97014500
8.73820470 7.57191900 3.58714470
6.98541540 7.62126140 3.31430940
3.09161880 9.27205840 2.47849305
3.41571600 8.79225960 4.16381730
4.55308380 8.34022460 2.87819505
5.01042000 11.71491460 1.44134670
2.92755330 11.70153640 4.29633540
11.09254590 11.21645780 3.89315970
10.56114180 11.98560860 6.14962935
13.98965910 8.47638100 6.01171365
13.32318570 9.14643700 3.77104830
10.08663750 7.48298780 6.48654255
12.21344580 7.77737720 7.67794830
9.20059560 9.54806580 8.20571385
10.62328320 9.83512660 9.03121020
14.61456840 11.39529060 4.63401090
14.03381910 11.56196300 6.17881260
19.45542300 12.78520120 8.57002005
20.61006630 12.39551200 7.28746110
18.68112540 12.48374940 4.78348035
16.69848870 11.42069340 8.62480680
16.08717480 10.83363800 7.06158345
16.25426760 12.58488420 7.34724675
18.04899600 16.50668940 7.03050060
18.13569930 15.61052820 8.56789335
17.11149270 15.01704600 7.24904745
19.61712360 15.02021540 4.56917130
20.93838000 16.02205140 7.70941545
19.63920480 8.32593640 5.25666750
20.47656930 8.02052660 7.53327825
16.09296780 5.76704360 6.14442195
17.10044790 7.25760880 4.45922235
16.06826190 8.29116260 8.68292730
16.68704910 5.91139820 8.75487615
18.44028360 8.66023640 10.09869915
19.05962040 7.11364180 10.07951235
19.12294500 5.36516340 4.41479805
18.66986250 4.37872560 5.69203845
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 2390
Maximum index for augmentation-charges 1419 (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) : 0.1449102E+04 (-0.4419946E+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 = 14187.46445138
-Hartree energ DENC = -19704.93782948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86980865
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00155949
eigenvalues EBANDS = -1103.14257750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.10224575 eV
energy without entropy = 1449.10380525 energy(sigma->0) = 1449.10276558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224548E+04 (-0.1148394E+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 = 14187.46445138
-Hartree energ DENC = -19704.93782948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86980865
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04346111
eigenvalues EBANDS = -2327.73594454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.55389931 eV
energy without entropy = 224.51043820 energy(sigma->0) = 224.53941228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871791E+03 (-0.5837820E+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 = 14187.46445138
-Hartree energ DENC = -19704.93782948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86980865
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02898720
eigenvalues EBANDS = -2914.90054863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.62517868 eV
energy without entropy = -362.65416589 energy(sigma->0) = -362.63484108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7083660E+02 (-0.7060948E+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 = 14187.46445138
-Hartree energ DENC = -19704.93782948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86980865
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03937942
eigenvalues EBANDS = -2985.74753999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46177782 eV
energy without entropy = -433.50115724 energy(sigma->0) = -433.47490430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591969E+01 (-0.1589324E+01)
number of electron 184.0000055 magnetization
augmentation part 8.2875250 magnetization
Broyden mixing:
rms(total) = 0.42637E+01 rms(broyden)= 0.42612E+01
rms(prec ) = 0.44238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -19704.93782948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86980865
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03970302
eigenvalues EBANDS = -2987.33983293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05374717 eV
energy without entropy = -435.09345018 energy(sigma->0) = -435.06698151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599672E+02 (-0.1481468E+02)
number of electron 184.0000052 magnetization
augmentation part 6.3911321 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20133.82857060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18902224
PAW double counting = 10126.87170608 -9981.38412541
entropy T*S EENTRO = 0.05289354
eigenvalues EBANDS = -2532.66411062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05702778 eV
energy without entropy = -389.10992132 energy(sigma->0) = -389.07465896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475095E+01 (-0.1309358E+01)
number of electron 184.0000052 magnetization
augmentation part 6.1024498 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20276.68802043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39572418
PAW double counting = 15023.02019064 -14878.25540722
entropy T*S EENTRO = 0.04006821
eigenvalues EBANDS = -2393.80064555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58193320 eV
energy without entropy = -385.62200141 energy(sigma->0) = -385.59528927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1451237E+01 (-0.2002171E+00)
number of electron 184.0000052 magnetization
augmentation part 6.1946550 magnetization
Broyden mixing:
rms(total) = 0.43959E+00 rms(broyden)= 0.43949E+00
rms(prec ) = 0.45988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
2.2186 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20349.84843746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41111260
PAW double counting = 17254.14284295 -17109.59333433
entropy T*S EENTRO = 0.04382111
eigenvalues EBANDS = -2322.99285763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13069577 eV
energy without entropy = -384.17451688 energy(sigma->0) = -384.14530281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5344248E+00 (-0.1807743E+00)
number of electron 184.0000051 magnetization
augmentation part 6.1742946 magnetization
Broyden mixing:
rms(total) = 0.14397E+00 rms(broyden)= 0.14375E+00
rms(prec ) = 0.16285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2979
2.3158 1.0547 1.0547 0.7664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20429.47971477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38439741
PAW double counting = 18864.29361101 -18720.03304127
entropy T*S EENTRO = 0.03517051
eigenvalues EBANDS = -2246.50285084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59627097 eV
energy without entropy = -383.63144148 energy(sigma->0) = -383.60799447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8228695E-01 (-0.3665401E-01)
number of electron 184.0000051 magnetization
augmentation part 6.1591506 magnetization
Broyden mixing:
rms(total) = 0.11822E+00 rms(broyden)= 0.11803E+00
rms(prec ) = 0.13560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
2.2879 1.1580 0.8416 0.8416 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20449.53096876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04759192
PAW double counting = 19026.39733998 -18882.13120957
entropy T*S EENTRO = 0.03936547
eigenvalues EBANDS = -2227.04226005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51398402 eV
energy without entropy = -383.55334950 energy(sigma->0) = -383.52710585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2155651E-01 (-0.2707318E-01)
number of electron 184.0000051 magnetization
augmentation part 6.1590697 magnetization
Broyden mixing:
rms(total) = 0.75795E-01 rms(broyden)= 0.75620E-01
rms(prec ) = 0.92230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
2.2823 1.2619 0.9454 0.9454 0.8861 0.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20456.86853020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15371878
PAW double counting = 19014.36478580 -18870.06638727
entropy T*S EENTRO = 0.04116050
eigenvalues EBANDS = -2219.82333209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49242752 eV
energy without entropy = -383.53358801 energy(sigma->0) = -383.50614768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2668955E-01 (-0.3425920E-02)
number of electron 184.0000051 magnetization
augmentation part 6.1570849 magnetization
Broyden mixing:
rms(total) = 0.58207E-01 rms(broyden)= 0.58171E-01
rms(prec ) = 0.74325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
2.0600 2.0600 1.1136 1.1136 0.8064 0.5282 0.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20468.98509932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38702967
PAW double counting = 19020.42883499 -18876.09265846
entropy T*S EENTRO = 0.04690440
eigenvalues EBANDS = -2207.95690622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46573797 eV
energy without entropy = -383.51264237 energy(sigma->0) = -383.48137277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2081697E-01 (-0.9530416E-02)
number of electron 184.0000051 magnetization
augmentation part 6.1562836 magnetization
Broyden mixing:
rms(total) = 0.67928E-01 rms(broyden)= 0.67723E-01
rms(prec ) = 0.78884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
2.1034 2.1034 1.1164 1.1164 0.7900 0.7900 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20488.24172936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69115593
PAW double counting = 18988.78851891 -18844.39204999
entropy T*S EENTRO = 0.05224424
eigenvalues EBANDS = -2189.04921771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44492100 eV
energy without entropy = -383.49716524 energy(sigma->0) = -383.46233575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6511211E-02 (-0.4861242E-02)
number of electron 184.0000051 magnetization
augmentation part 6.1527652 magnetization
Broyden mixing:
rms(total) = 0.55499E-01 rms(broyden)= 0.55365E-01
rms(prec ) = 0.65884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
2.3169 2.3169 1.0531 1.0531 0.9900 0.9900 0.5054 0.5054 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20493.89631187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79454930
PAW double counting = 18990.12207407 -18845.71973330
entropy T*S EENTRO = 0.04956667
eigenvalues EBANDS = -2183.49471163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43840979 eV
energy without entropy = -383.48797646 energy(sigma->0) = -383.45493201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4426461E-03 (-0.8019725E-02)
number of electron 184.0000051 magnetization
augmentation part 6.1523914 magnetization
Broyden mixing:
rms(total) = 0.48587E-01 rms(broyden)= 0.48359E-01
rms(prec ) = 0.58649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2003
2.9548 2.6214 0.9839 0.9839 1.1259 1.1259 0.9746 0.4721 0.4721 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20504.33300193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94578299
PAW double counting = 18978.16278460 -18833.74159969
entropy T*S EENTRO = 0.05390810
eigenvalues EBANDS = -2173.23199819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43796714 eV
energy without entropy = -383.49187524 energy(sigma->0) = -383.45593651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7945272E-04 (-0.1234234E-02)
number of electron 184.0000051 magnetization
augmentation part 6.1499293 magnetization
Broyden mixing:
rms(total) = 0.47983E-01 rms(broyden)= 0.47788E-01
rms(prec ) = 0.54179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
3.0147 2.6039 1.1082 1.1082 1.0693 1.0693 0.8681 0.5038 0.5038 0.3389
0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20519.41033172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14191824
PAW double counting = 18952.06938890 -18807.62220477
entropy T*S EENTRO = 0.04859575
eigenvalues EBANDS = -2158.37156998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43804659 eV
energy without entropy = -383.48664234 energy(sigma->0) = -383.45424518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4734930E-03 (-0.7087357E-03)
number of electron 184.0000051 magnetization
augmentation part 6.1497108 magnetization
Broyden mixing:
rms(total) = 0.17265E-01 rms(broyden)= 0.17146E-01
rms(prec ) = 0.22693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
3.3289 2.5178 1.0204 1.0204 1.1596 1.1596 1.0754 0.6260 0.4786 0.4786
0.3996 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20521.80286582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16642774
PAW double counting = 18949.91865725 -18805.47071597
entropy T*S EENTRO = 0.04897360
eigenvalues EBANDS = -2156.00515386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43852009 eV
energy without entropy = -383.48749369 energy(sigma->0) = -383.45484462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8603540E-02 (-0.2816274E-03)
number of electron 184.0000051 magnetization
augmentation part 6.1489451 magnetization
Broyden mixing:
rms(total) = 0.17259E-01 rms(broyden)= 0.17244E-01
rms(prec ) = 0.21342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
3.7261 2.4706 1.5148 1.1139 1.1139 1.1479 1.1479 0.9017 0.6265 0.4902
0.4902 0.3820 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20528.26212357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22247728
PAW double counting = 18943.29853551 -18798.84730721
entropy T*S EENTRO = 0.04892862
eigenvalues EBANDS = -2149.61379125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44712363 eV
energy without entropy = -383.49605225 energy(sigma->0) = -383.46343317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1017698E-01 (-0.3125522E-03)
number of electron 184.0000051 magnetization
augmentation part 6.1491382 magnetization
Broyden mixing:
rms(total) = 0.14729E-01 rms(broyden)= 0.14674E-01
rms(prec ) = 0.17138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
4.7082 2.4832 2.0228 1.0528 1.0528 1.1097 1.1097 1.1217 0.7666 0.7666
0.4978 0.4978 0.3840 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20534.61953424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26040674
PAW double counting = 18937.37896662 -18792.92453554
entropy T*S EENTRO = 0.04959335
eigenvalues EBANDS = -2143.30835453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45730060 eV
energy without entropy = -383.50689396 energy(sigma->0) = -383.47383172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9000235E-02 (-0.2066964E-03)
number of electron 184.0000051 magnetization
augmentation part 6.1490401 magnetization
Broyden mixing:
rms(total) = 0.71956E-02 rms(broyden)= 0.71572E-02
rms(prec ) = 0.85674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
5.3764 2.5220 2.3641 1.2983 1.0197 1.0197 1.1056 1.1056 0.8864 0.7450
0.7450 0.4967 0.4967 0.3807 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20540.11308458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28238557
PAW double counting = 18931.50139795 -18787.04317676
entropy T*S EENTRO = 0.04920793
eigenvalues EBANDS = -2137.84918793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46630084 eV
energy without entropy = -383.51550877 energy(sigma->0) = -383.48270348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5480337E-02 (-0.8808370E-04)
number of electron 184.0000051 magnetization
augmentation part 6.1491548 magnetization
Broyden mixing:
rms(total) = 0.47679E-02 rms(broyden)= 0.47462E-02
rms(prec ) = 0.56162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
5.5256 2.5338 2.5338 1.4691 1.0500 1.0500 1.1270 1.1270 0.7970 0.7970
0.7399 0.7399 0.4977 0.4977 0.3806 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20541.80037447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28388049
PAW double counting = 18932.65527992 -18788.19751337
entropy T*S EENTRO = 0.04947243
eigenvalues EBANDS = -2136.16868314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47178118 eV
energy without entropy = -383.52125360 energy(sigma->0) = -383.48827198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4123645E-02 (-0.1800262E-04)
number of electron 184.0000051 magnetization
augmentation part 6.1488171 magnetization
Broyden mixing:
rms(total) = 0.49752E-02 rms(broyden)= 0.49710E-02
rms(prec ) = 0.56748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
6.2663 2.9047 2.4197 1.5418 1.2762 1.2762 1.0278 1.0278 0.9828 0.9828
0.7670 0.7634 0.7634 0.4969 0.4969 0.3808 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20542.52285829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28145070
PAW double counting = 18936.92628496 -18792.46950337
entropy T*S EENTRO = 0.04953933
eigenvalues EBANDS = -2135.44697511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47590482 eV
energy without entropy = -383.52544415 energy(sigma->0) = -383.49241793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4607376E-02 (-0.2544752E-04)
number of electron 184.0000051 magnetization
augmentation part 6.1488715 magnetization
Broyden mixing:
rms(total) = 0.20611E-02 rms(broyden)= 0.20480E-02
rms(prec ) = 0.25786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
7.1293 3.3235 2.2624 2.0268 1.2442 1.2442 1.0066 1.0066 1.1289 1.1289
0.8862 0.8862 0.7088 0.7088 0.4970 0.4970 0.3807 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20543.47228609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27552652
PAW double counting = 18939.53323435 -18795.07602362
entropy T*S EENTRO = 0.04955685
eigenvalues EBANDS = -2134.49667718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48051220 eV
energy without entropy = -383.53006905 energy(sigma->0) = -383.49703115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2852370E-02 (-0.1271357E-04)
number of electron 184.0000051 magnetization
augmentation part 6.1487783 magnetization
Broyden mixing:
rms(total) = 0.17111E-02 rms(broyden)= 0.17109E-02
rms(prec ) = 0.20105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
7.3598 3.4655 2.3242 1.8096 1.8096 1.0193 1.0193 1.1411 1.0156 1.0156
1.0036 1.0036 0.7217 0.7217 0.7293 0.4969 0.4969 0.3807 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20543.97499910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27187789
PAW double counting = 18940.74823519 -18796.29101837
entropy T*S EENTRO = 0.04954248
eigenvalues EBANDS = -2133.99315964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48336457 eV
energy without entropy = -383.53290704 energy(sigma->0) = -383.49987873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1125373E-02 (-0.3409422E-05)
number of electron 184.0000051 magnetization
augmentation part 6.1487308 magnetization
Broyden mixing:
rms(total) = 0.16999E-02 rms(broyden)= 0.16985E-02
rms(prec ) = 0.19657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
7.8852 4.2601 2.5020 2.5020 1.5255 1.4736 1.2822 1.2822 1.0067 1.0067
1.0363 0.9262 0.9262 0.8207 0.7221 0.7221 0.4969 0.4969 0.3807 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.07866299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27047261
PAW double counting = 18941.03978074 -18796.58267096
entropy T*S EENTRO = 0.04953944
eigenvalues EBANDS = -2133.88910576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48448994 eV
energy without entropy = -383.53402938 energy(sigma->0) = -383.50100309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1426564E-02 (-0.9118603E-05)
number of electron 184.0000051 magnetization
augmentation part 6.1486781 magnetization
Broyden mixing:
rms(total) = 0.13846E-02 rms(broyden)= 0.13754E-02
rms(prec ) = 0.15350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
8.1043 4.6549 2.6361 2.6361 1.7086 1.7086 1.0245 1.0245 1.1329 1.0470
1.0470 0.9723 0.9723 0.8801 0.8801 0.6976 0.6976 0.4969 0.4969 0.3807
0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.16294962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26695966
PAW double counting = 18940.66935091 -18796.21206841
entropy T*S EENTRO = 0.04938788
eigenvalues EBANDS = -2133.80275391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48591650 eV
energy without entropy = -383.53530439 energy(sigma->0) = -383.50237913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2833565E-03 (-0.1078652E-05)
number of electron 184.0000051 magnetization
augmentation part 6.1486529 magnetization
Broyden mixing:
rms(total) = 0.10586E-02 rms(broyden)= 0.10583E-02
rms(prec ) = 0.11695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
8.1396 4.7709 2.7030 2.7030 1.7397 1.6326 1.0690 1.0690 1.0003 1.0003
1.0919 1.0919 1.0597 0.8821 0.8821 0.4969 0.4969 0.7169 0.7169 0.7082
0.3807 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.18227449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26673872
PAW double counting = 18940.40403633 -18795.94664071
entropy T*S EENTRO = 0.04940864
eigenvalues EBANDS = -2133.78362533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48619986 eV
energy without entropy = -383.53560850 energy(sigma->0) = -383.50266941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1265683E-03 (-0.7366465E-06)
number of electron 184.0000051 magnetization
augmentation part 6.1487104 magnetization
Broyden mixing:
rms(total) = 0.54129E-03 rms(broyden)= 0.53953E-03
rms(prec ) = 0.59974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5982
8.2733 5.2428 2.5777 2.5777 1.9597 1.9597 1.2523 1.0304 1.0304 1.0999
1.0999 0.9746 0.9746 0.9855 0.9855 0.8251 0.8251 0.7171 0.7171 0.4969
0.4969 0.3807 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.18847760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26643374
PAW double counting = 18940.18168337 -18795.72420240
entropy T*S EENTRO = 0.04944407
eigenvalues EBANDS = -2133.77736459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48632643 eV
energy without entropy = -383.53577050 energy(sigma->0) = -383.50280779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7709972E-04 (-0.2824656E-06)
number of electron 184.0000051 magnetization
augmentation part 6.1487058 magnetization
Broyden mixing:
rms(total) = 0.37208E-03 rms(broyden)= 0.36998E-03
rms(prec ) = 0.41552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
8.4208 5.4426 2.7699 2.6038 2.1991 2.1991 1.0419 1.0419 1.2057 1.2057
1.0952 1.0952 0.9638 0.9638 0.9140 0.9140 0.9630 0.8212 0.7123 0.7123
0.4969 0.4969 0.3807 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.20438173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26651780
PAW double counting = 18940.58182624 -18796.12451993
entropy T*S EENTRO = 0.04947183
eigenvalues EBANDS = -2133.76147471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48640353 eV
energy without entropy = -383.53587536 energy(sigma->0) = -383.50289414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9195009E-04 (-0.2959653E-06)
number of electron 184.0000051 magnetization
augmentation part 6.1486987 magnetization
Broyden mixing:
rms(total) = 0.29448E-03 rms(broyden)= 0.29401E-03
rms(prec ) = 0.32968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
8.5853 5.7996 3.2576 2.5839 1.6796 1.6796 1.7069 1.7069 1.1096 1.1096
1.1568 1.1568 1.0229 1.0229 0.9299 0.9299 0.9307 0.7792 0.7792 0.7143
0.7143 0.4969 0.4969 0.3807 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.22418591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26666175
PAW double counting = 18940.34559175 -18795.88827145
entropy T*S EENTRO = 0.04947427
eigenvalues EBANDS = -2133.74192287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48649548 eV
energy without entropy = -383.53596975 energy(sigma->0) = -383.50298690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3879479E-04 (-0.1662043E-06)
number of electron 184.0000051 magnetization
augmentation part 6.1486980 magnetization
Broyden mixing:
rms(total) = 0.17917E-03 rms(broyden)= 0.17889E-03
rms(prec ) = 0.20300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
8.5827 5.9678 3.3048 2.4220 2.0532 1.9729 1.9729 1.1520 1.1520 1.1966
1.1966 1.0555 1.0555 1.1106 1.1106 0.9209 0.9209 0.9159 0.8345 0.8345
0.7141 0.7141 0.4969 0.4969 0.3807 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.23013689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26657383
PAW double counting = 18940.16575430 -18795.70838837
entropy T*S EENTRO = 0.04946911
eigenvalues EBANDS = -2133.73596323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48653427 eV
energy without entropy = -383.53600338 energy(sigma->0) = -383.50302398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2517512E-04 (-0.9537807E-07)
number of electron 184.0000051 magnetization
augmentation part 6.1486915 magnetization
Broyden mixing:
rms(total) = 0.66427E-04 rms(broyden)= 0.65537E-04
rms(prec ) = 0.77979E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6852
8.7616 6.3586 3.9360 2.5497 2.5497 1.7427 1.7427 1.3404 1.3404 1.2206
1.2206 1.1083 1.1083 1.0410 1.0410 1.0978 0.9250 0.9250 0.2758 0.4969
0.4969 0.3807 0.8395 0.7867 0.7867 0.7140 0.7140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.23879282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26670948
PAW double counting = 18940.25786805 -18795.80053537
entropy T*S EENTRO = 0.04946058
eigenvalues EBANDS = -2133.72742635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48655945 eV
energy without entropy = -383.53602003 energy(sigma->0) = -383.50304631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1232729E-04 (-0.5631780E-07)
number of electron 184.0000051 magnetization
augmentation part 6.1486867 magnetization
Broyden mixing:
rms(total) = 0.76266E-04 rms(broyden)= 0.76177E-04
rms(prec ) = 0.83424E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6952
8.7665 6.5539 4.0476 2.5456 2.5456 2.1252 2.1252 1.3050 1.3050 1.2463
1.0584 1.0584 1.1084 1.1084 1.0916 1.0916 0.9531 0.9531 0.2758 0.4969
0.4969 0.3807 0.9092 0.9092 0.7154 0.7154 0.7888 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.24400057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26676121
PAW double counting = 18940.25385992 -18795.79654731
entropy T*S EENTRO = 0.04946100
eigenvalues EBANDS = -2133.72226300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48657178 eV
energy without entropy = -383.53603278 energy(sigma->0) = -383.50305878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6798589E-05 (-0.2524668E-07)
number of electron 184.0000051 magnetization
augmentation part 6.1486867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14187.46445138
-Hartree energ DENC = -20544.24466348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26672659
PAW double counting = 18940.25729247 -18795.79997738
entropy T*S EENTRO = 0.04945954
eigenvalues EBANDS = -2133.72157330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48657857 eV
energy without entropy = -383.53603812 energy(sigma->0) = -383.50306509
--------------------------------------------------------------------------------------------------------
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 -57.5768 2 -57.4015 3 -57.9738 4 -57.6459 5 -57.5661
6 -58.0396 7 -93.0525 8 -93.5153 9 -93.0338 10 -92.7730
11 -92.7799 12 -93.1797 13 -93.5829 14 -93.1463 15 -92.8037
16 -92.8518 17 -79.3470 18 -79.6952 19 -80.4370 20 -80.2390
21 -79.5357 22 -79.8292 23 -80.5025 24 -80.2902 25 -71.9767
26 -72.2326 27 -72.2332 28 -71.9569 29 -72.1825 30 -72.3158
31 -41.7056 32 -41.6109 33 -43.4012 34 -41.2112 35 -41.1625
36 -41.2686 37 -41.7704 38 -41.8024 39 -41.7349 40 -44.7617
41 -44.6842 42 -39.7477 43 -39.7761 44 -39.6980 45 -39.7986
46 -39.7245 47 -39.8198 48 -42.9257 49 -42.9141 50 -42.8823
51 -42.9580 52 -41.7843 53 -41.6976 54 -43.5496 55 -41.3937
56 -41.3446 57 -41.4722 58 -41.8194 59 -41.8515 60 -41.7969
61 -44.8025 62 -44.7609 63 -39.8797 64 -39.8387 65 -39.8397
66 -39.7694 67 -39.7992 68 -39.8309 69 -42.9853 70 -43.0379
71 -43.0327 72 -42.9986
E-fermi : -5.1999 XC(G=0): -1.0339 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0592 2.00000
2 -25.0125 2.00000
3 -24.5153 2.00000
4 -24.4525 2.00000
5 -24.1704 2.00000
6 -24.0358 2.00000
7 -23.6665 2.00000
8 -23.5105 2.00000
9 -20.5273 2.00000
10 -20.5228 2.00000
11 -20.3523 2.00000
12 -20.3267 2.00000
13 -19.5756 2.00000
14 -19.5376 2.00000
15 -17.3078 2.00000
16 -17.2304 2.00000
17 -16.8230 2.00000
18 -16.7023 2.00000
19 -16.4167 2.00000
20 -16.2732 2.00000
21 -13.7263 2.00000
22 -13.5901 2.00000
23 -13.3826 2.00000
24 -13.2314 2.00000
25 -12.8185 2.00000
26 -12.7686 2.00000
27 -12.5532 2.00000
28 -12.5123 2.00000
29 -12.2749 2.00000
30 -12.1378 2.00000
31 -11.7166 2.00000
32 -11.6211 2.00000
33 -11.4333 2.00000
34 -11.3903 2.00000
35 -11.3181 2.00000
36 -11.2540 2.00000
37 -10.5656 2.00000
38 -10.5278 2.00000
39 -10.2615 2.00000
40 -10.1831 2.00000
41 -10.0124 2.00000
42 -9.9299 2.00000
43 -9.8582 2.00000
44 -9.7887 2.00000
45 -9.6598 2.00000
46 -9.6341 2.00000
47 -9.5536 2.00000
48 -9.4984 2.00000
49 -9.4529 2.00000
50 -9.3826 2.00000
51 -9.3049 2.00000
52 -9.1954 2.00000
53 -9.1426 2.00000
54 -9.0906 2.00000
55 -9.0726 2.00000
56 -8.9430 2.00000
57 -8.8085 2.00000
58 -8.7187 2.00000
59 -8.6446 2.00000
60 -8.6351 2.00000
61 -8.4857 2.00000
62 -8.4477 2.00000
63 -8.2303 2.00000
64 -8.1895 2.00000
65 -8.1049 2.00000
66 -8.0698 2.00000
67 -7.9354 2.00000
68 -7.9160 2.00000
69 -7.8504 2.00000
70 -7.7944 2.00000
71 -7.5485 2.00000
72 -7.4737 2.00000
73 -7.4491 2.00000
74 -7.3489 2.00000
75 -7.2062 2.00000
76 -7.1074 2.00000
77 -7.0824 2.00000
78 -7.0090 2.00000
79 -6.8868 2.00000
80 -6.8358 2.00000
81 -6.7847 2.00000
82 -6.7306 2.00000
83 -6.6996 2.00000
84 -6.5532 2.00000
85 -6.1101 2.00000
86 -6.0555 2.00000
87 -5.9410 2.00000
88 -5.8963 2.00001
89 -5.4109 2.05990
90 -5.3889 2.03688
91 -5.3673 1.99787
92 -5.3359 1.90534
93 -0.8349 -0.00000
94 -0.7632 -0.00000
95 -0.3780 -0.00000
96 -0.3270 -0.00000
97 -0.2012 -0.00000
98 -0.1116 -0.00000
99 -0.0472 -0.00000
100 -0.0294 -0.00000
101 0.1479 0.00000
102 0.2464 0.00000
103 0.2833 0.00000
104 0.3360 0.00000
105 0.3817 0.00000
106 0.4058 0.00000
107 0.5169 0.00000
108 0.5256 0.00000
109 0.5492 0.00000
110 0.6096 0.00000
111 0.6359 0.00000
112 0.6642 0.00000
113 0.6788 0.00000
114 0.7012 0.00000
115 0.7534 0.00000
116 0.7759 0.00000
117 0.8052 0.00000
118 0.8169 0.00000
119 0.8353 0.00000
120 0.8514 0.00000
121 0.9064 0.00000
122 0.9249 0.00000
123 0.9313 0.00000
124 1.0506 0.00000
125 1.0588 0.00000
126 1.0846 0.00000
127 1.0936 0.00000
128 1.1158 0.00000
129 1.1600 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.999 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.445 -0.003 0.005 -18.661 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.003 0.004 0.005 -0.002 8.434 -0.010 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.266 -3.081 0.100 0.199 -0.037 0.015 0.031 -0.006
-3.081 1.334 -0.075 -0.157 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.592 -0.001 -0.006 0.138 -0.003 0.006
0.199 -0.157 -0.001 1.588 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.006 0.001 1.602 0.006 -0.002 0.124
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 5004.24014 3847.54058 5335.67095 624.85986 -448.73051 1345.52377
Hartree 6992.18077 5972.15923 7579.90594 530.58649 -379.88102 1304.38739
E(xc) -723.91015 -724.15733 -723.99139 0.26102 -0.30058 -0.09270
Local -13987.71143-11807.40214-14884.36033 -1149.09733 807.55106 -2652.55186
n-local -65.59953 -62.74208 -64.65689 -0.20582 -0.01815 -1.81427
augment 10.96817 10.14855 10.10036 -0.29712 1.43876 -0.02599
Kinetic 2746.89183 2741.32824 2723.06084 -6.11020 20.13435 4.71985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1774528 -10.3622058 -11.5077711 -0.0030868 0.1939047 0.1462005
in kB -1.8117871 -1.8446768 -2.0486100 -0.0005495 0.0345189 0.0260266
external PRESSURE = -1.9016913 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
-----------------------------------------------------------------------------------------------
0.958E+02 -.317E+02 -.107E+03 -.947E+02 0.303E+02 0.104E+03 -.110E+01 0.134E+01 0.327E+01 -.532E-04 -.834E-05 0.561E-04
0.555E+02 0.183E+03 0.260E+02 -.551E+02 -.180E+03 -.257E+02 -.329E+00 -.309E+01 -.310E+00 -.206E-05 -.752E-04 -.432E-04
0.153E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.249E+02 -.168E+01 -.254E+01 -.249E+00 -.365E-04 -.890E-06 0.407E-05
-.128E+03 -.295E+02 -.104E+03 0.126E+03 0.297E+02 0.101E+03 0.267E+01 -.197E+00 0.258E+01 0.188E-04 -.116E-03 0.484E-04
0.785E+02 -.576E+02 -.950E+02 -.756E+02 0.572E+02 0.940E+02 -.299E+01 0.369E+00 0.968E+00 0.137E-03 -.116E-03 0.116E-03
0.540E+02 -.149E+03 -.622E+02 -.518E+02 0.147E+03 0.610E+02 -.224E+01 0.168E+01 0.123E+01 0.165E-04 -.741E-04 0.901E-04
0.808E+02 0.535E+02 -.328E+01 -.831E+02 -.554E+02 0.164E+01 0.241E+01 0.193E+01 0.159E+01 0.238E-04 -.370E-06 0.400E-05
0.115E+03 0.234E+02 -.202E+02 -.115E+03 -.262E+02 0.220E+02 0.151E+00 0.280E+01 -.172E+01 -.526E-04 -.223E-04 0.330E-04
-.249E+02 -.160E+03 0.242E+02 0.266E+02 0.163E+03 -.256E+02 -.166E+01 -.253E+01 0.132E+01 -.172E-03 0.904E-04 -.100E-03
-.538E+02 0.976E+02 0.765E+02 0.555E+02 -.983E+02 -.773E+02 -.158E+01 0.740E+00 0.832E+00 0.217E-03 -.151E-03 -.764E-04
0.136E+02 0.162E+03 -.761E+02 -.139E+02 -.164E+03 0.774E+02 0.214E+00 0.227E+01 -.125E+01 0.116E-03 -.251E-03 -.100E-03
-.334E+02 -.490E+02 -.457E+02 0.316E+02 0.519E+02 0.466E+02 0.176E+01 -.288E+01 -.850E+00 0.135E-03 -.251E-03 0.689E-04
-.380E+02 -.890E+02 -.553E+02 0.361E+02 0.885E+02 0.579E+02 0.186E+01 0.539E+00 -.265E+01 0.467E-04 -.669E-04 0.335E-04
-.205E+03 0.102E+03 0.495E+02 0.207E+03 -.104E+03 -.511E+02 -.210E+01 0.211E+01 0.148E+01 -.118E-03 -.445E-04 0.241E-03
0.545E+02 0.984E+02 0.862E+02 -.564E+02 -.988E+02 -.880E+02 0.176E+01 0.503E+00 0.164E+01 0.279E-04 0.226E-03 0.257E-03
0.783E+02 0.110E+03 -.101E+03 -.796E+02 -.110E+03 0.103E+03 0.160E+01 0.291E+00 -.148E+01 0.460E-03 0.806E-04 0.252E-03
-.879E+02 -.581E+02 0.262E+03 0.123E+03 0.534E+02 -.273E+03 -.353E+02 0.469E+01 0.110E+02 0.435E-04 -.689E-04 -.905E-04
0.713E+02 -.565E+02 -.100E+03 -.781E+02 0.535E+02 0.117E+03 0.666E+01 0.303E+01 -.170E+02 -.161E-03 0.840E-05 -.698E-04
0.622E+02 -.113E+03 0.243E+03 -.282E+02 0.104E+03 -.242E+03 -.341E+02 0.871E+01 -.141E+01 -.385E-04 -.778E-04 -.407E-04
0.231E+03 -.229E+03 -.541E+02 -.215E+03 0.262E+03 0.465E+02 -.161E+02 -.332E+02 0.767E+01 -.435E-04 -.660E-04 0.978E-04
-.210E+02 0.208E+02 0.289E+03 0.402E+01 -.488E+02 -.307E+03 0.170E+02 0.281E+02 0.180E+02 0.146E-03 -.176E-03 -.256E-04
-.205E+03 0.464E+02 -.816E+02 0.211E+03 -.444E+02 0.961E+02 -.607E+01 -.197E+01 -.145E+02 0.264E-04 -.383E-03 0.229E-03
-.886E+02 -.115E+03 0.250E+03 0.797E+02 0.817E+02 -.256E+03 0.888E+01 0.333E+02 0.553E+01 0.754E-04 -.112E-03 -.725E-04
-.306E+03 -.172E+03 -.284E+02 0.333E+03 0.159E+03 0.484E+01 -.264E+02 0.138E+02 0.235E+02 -.442E-04 -.169E-03 0.271E-05
-.985E+01 0.492E+02 -.915E+01 0.973E+01 -.506E+02 0.991E+01 0.755E-01 0.138E+01 -.738E+00 0.154E-04 -.837E-04 -.816E-04
0.947E+02 0.422E+02 -.202E+03 -.935E+02 -.578E+02 0.205E+03 -.105E+01 0.156E+02 -.348E+01 0.534E-05 0.965E-04 0.316E-04
0.109E+01 -.123E+03 0.701E+02 -.157E+02 0.124E+03 -.761E+02 0.148E+02 -.732E+00 0.592E+01 0.268E-03 0.464E-04 -.785E-05
-.367E+02 0.126E+03 0.249E+00 0.359E+02 -.127E+03 0.512E-01 0.801E+00 0.719E+00 -.238E+00 0.141E-03 0.331E-04 0.437E-03
-.650E+02 0.784E+02 -.208E+03 0.517E+02 -.837E+02 0.213E+03 0.127E+02 0.525E+01 -.527E+01 -.917E-04 -.475E-04 -.464E-04
-.703E+02 0.182E+03 0.100E+03 0.563E+02 -.184E+03 -.106E+03 0.141E+02 0.124E+01 0.618E+01 0.752E-04 0.229E-03 0.214E-03
0.435E+02 0.276E+02 -.720E+02 -.451E+02 -.303E+02 0.762E+02 0.164E+01 0.270E+01 -.421E+01 -.201E-04 0.405E-05 0.167E-04
0.824E+01 -.740E+02 -.424E+02 -.711E+01 0.788E+02 0.442E+02 -.115E+01 -.486E+01 -.175E+01 -.147E-04 -.256E-05 0.165E-04
0.437E+02 -.492E+02 0.768E+02 -.497E+02 0.528E+02 -.807E+02 0.603E+01 -.363E+01 0.390E+01 0.181E-04 -.153E-04 -.762E-05
0.261E+02 0.634E+02 -.495E+02 -.269E+02 -.657E+02 0.544E+02 0.728E+00 0.234E+01 -.481E+01 -.360E-05 -.183E-04 -.120E-04
-.367E+02 0.602E+02 0.335E+02 0.414E+02 -.621E+02 -.355E+02 -.465E+01 0.192E+01 0.196E+01 -.240E-05 -.247E-04 -.119E-04
0.491E+02 0.581E+02 0.411E+02 -.529E+02 -.598E+02 -.444E+02 0.386E+01 0.169E+01 0.329E+01 0.564E-05 -.171E-04 -.886E-05
0.714E+02 0.140E+02 0.469E+02 -.752E+02 -.134E+02 -.506E+02 0.387E+01 -.583E+00 0.367E+01 -.925E-05 0.708E-06 -.489E-05
0.564E+02 0.403E+02 -.475E+02 -.587E+02 -.420E+02 0.520E+02 0.229E+01 0.176E+01 -.450E+01 -.122E-04 0.395E-05 0.137E-04
0.281E+01 0.678E+02 0.276E+02 0.412E+00 -.718E+02 -.293E+02 -.323E+01 0.395E+01 0.174E+01 -.650E-05 0.233E-07 -.432E-05
0.646E+02 -.604E+02 0.927E+02 -.692E+02 0.645E+02 -.983E+02 0.464E+01 -.402E+01 0.560E+01 -.135E-04 -.367E-05 -.232E-04
0.113E+03 0.456E+00 -.441E+02 -.120E+03 -.234E+01 0.473E+02 0.739E+01 0.188E+01 -.327E+01 -.111E-04 -.827E-05 0.224E-04
-.124E+02 -.348E+02 0.486E+02 0.135E+02 0.357E+02 -.515E+02 -.104E+01 -.879E+00 0.288E+01 -.253E-05 0.152E-04 -.320E-04
0.785E+01 -.627E+02 -.273E+02 -.793E+01 0.652E+02 0.293E+02 0.679E-01 -.247E+01 -.191E+01 -.944E-05 0.334E-04 0.188E-05
-.143E+02 0.407E+02 -.863E+01 0.159E+02 -.428E+02 0.102E+02 -.151E+01 0.210E+01 -.162E+01 0.639E-04 -.489E-04 0.120E-04
-.737E+01 0.233E+02 0.561E+02 0.747E+01 -.241E+02 -.592E+02 -.143E+00 0.757E+00 0.302E+01 0.346E-04 -.281E-04 -.407E-04
0.256E+02 0.598E+02 -.146E+01 -.276E+02 -.619E+02 0.194E+00 0.195E+01 0.205E+01 0.126E+01 0.114E-05 -.525E-04 -.316E-04
-.173E+02 0.438E+02 -.313E+02 0.198E+02 -.452E+02 0.326E+02 -.248E+01 0.147E+01 -.122E+01 0.551E-04 -.453E-04 0.247E-05
0.856E+02 -.194E+02 -.257E+02 -.924E+02 0.216E+02 0.245E+02 0.673E+01 -.227E+01 0.116E+01 -.153E-03 0.593E-04 -.125E-04
-.185E+02 -.439E+02 -.779E+02 0.218E+02 0.481E+02 0.825E+02 -.332E+01 -.425E+01 -.465E+01 0.773E-04 0.105E-03 0.116E-03
-.452E+02 -.372E+02 0.660E+02 0.503E+02 0.392E+02 -.707E+02 -.513E+01 -.204E+01 0.460E+01 0.825E-04 0.242E-04 -.573E-04
-.131E+01 -.551E+02 -.596E+02 0.231E+01 0.584E+02 0.661E+02 -.103E+01 -.325E+01 -.636E+01 0.455E-04 0.391E-04 0.671E-04
-.202E+02 -.102E+02 -.858E+02 0.197E+02 0.103E+02 0.910E+02 0.588E+00 -.691E-01 -.523E+01 -.185E-05 -.232E-04 0.183E-04
-.938E+02 0.159E+02 -.760E+01 0.987E+02 -.177E+02 0.675E+01 -.493E+01 0.178E+01 0.854E+00 -.912E-05 -.296E-04 0.327E-05
-.375E+02 -.615E+02 0.754E+02 0.406E+02 0.681E+02 -.783E+02 -.315E+01 -.670E+01 0.297E+01 0.137E-04 -.274E-04 -.132E-04
0.149E+02 -.487E+01 -.814E+02 -.150E+02 0.396E+01 0.867E+02 0.120E+00 0.908E+00 -.530E+01 0.291E-04 -.331E-04 0.391E-04
0.419E+02 0.263E+02 0.534E+01 -.451E+02 -.302E+02 -.766E+01 0.308E+01 0.381E+01 0.235E+01 0.480E-04 -.340E-04 0.309E-04
0.416E+02 -.644E+02 -.928E+01 -.439E+02 0.691E+02 0.836E+01 0.224E+01 -.475E+01 0.918E+00 0.197E-04 -.162E-05 0.251E-04
0.113E+02 -.817E+02 0.141E+02 -.115E+02 0.866E+02 -.163E+02 0.190E+00 -.492E+01 0.214E+01 0.342E-05 -.222E-04 0.172E-04
0.438E+01 -.354E+02 -.733E+02 -.414E+01 0.360E+02 0.786E+02 -.214E+00 -.565E+00 -.531E+01 0.324E-05 -.162E-04 0.367E-04
0.621E+02 -.147E+02 -.408E+00 -.668E+02 0.124E+02 -.682E+00 0.475E+01 0.231E+01 0.108E+01 0.896E-05 -.141E-04 0.188E-04
-.329E+02 -.891E+02 0.868E+02 0.347E+02 0.954E+02 -.918E+02 -.179E+01 -.628E+01 0.504E+01 0.113E-04 -.134E-04 -.305E-04
-.368E+02 -.904E+02 -.715E+02 0.371E+02 0.966E+02 0.773E+02 -.312E+00 -.609E+01 -.575E+01 -.650E-05 -.403E-04 0.705E-06
-.461E+02 0.150E+02 0.512E+02 0.468E+02 -.152E+02 -.541E+02 -.703E+00 0.156E+00 0.296E+01 -.625E-05 -.594E-05 0.417E-04
-.711E+02 0.257E+02 -.191E+02 0.735E+02 -.266E+02 0.208E+02 -.244E+01 0.837E+00 -.170E+01 -.642E-04 -.107E-04 0.290E-04
0.375E+02 0.434E+02 -.246E+00 -.402E+02 -.448E+02 0.124E+01 0.264E+01 0.132E+01 -.971E+00 0.304E-04 0.285E-04 0.339E-04
0.707E+01 0.111E+01 0.520E+02 -.761E+01 0.653E+00 -.545E+02 0.547E+00 -.178E+01 0.247E+01 0.220E-04 0.838E-05 0.408E-04
0.374E+02 -.271E+01 -.279E+02 -.397E+02 0.470E+01 0.281E+02 0.232E+01 -.201E+01 -.252E+00 0.121E-03 -.454E-04 0.319E-04
0.181E+02 0.570E+02 -.251E+02 -.192E+02 -.598E+02 0.255E+02 0.105E+01 0.286E+01 -.419E+00 0.815E-04 0.838E-04 0.414E-07
-.270E+02 -.584E+02 -.553E+02 0.283E+02 0.657E+02 0.571E+02 -.122E+01 -.702E+01 -.171E+01 -.442E-04 -.250E-03 -.835E-04
-.759E+02 0.577E+02 -.456E+02 0.821E+02 -.622E+02 0.473E+02 -.583E+01 0.430E+01 -.161E+01 -.206E-03 0.150E-03 -.882E-04
-.702E+02 0.114E+02 0.647E+02 0.754E+02 -.988E+01 -.695E+02 -.517E+01 -.155E+01 0.477E+01 0.709E-04 0.569E-04 -.217E-04
-.347E+02 0.831E+02 -.324E+02 0.365E+02 -.883E+02 0.365E+02 -.191E+01 0.534E+01 -.422E+01 0.293E-04 -.148E-04 0.853E-04
-----------------------------------------------------------------------------------------------
0.399E+02 -.595E+02 -.334E+02 0.306E-12 0.426E-13 -.597E-12 -.399E+02 0.595E+02 0.334E+02 0.146E-02 -.179E-02 0.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23839 10.56498 4.70996 0.022899 -0.015883 -0.002969
7.78834 7.95637 3.98787 0.002103 -0.033097 -0.001842
3.88565 9.14143 3.23025 -0.000838 -0.000909 -0.003955
19.58638 12.76159 7.47471 0.046340 0.016956 0.006979
16.71093 11.60199 7.53965 -0.037871 -0.030294 -0.041035
18.07596 15.49817 7.47267 -0.010236 0.001558 -0.025571
7.85046 9.81822 4.08615 0.067857 0.000989 -0.044879
4.83914 10.73121 3.49552 0.009065 -0.000932 0.036459
10.59899 10.81474 5.23483 -0.029126 -0.099453 -0.068243
13.25410 9.50619 5.21307 0.035638 0.035426 0.105390
11.02794 8.46359 7.09561 -0.023200 0.037581 -0.021746
18.40531 11.48427 6.77009 -0.006609 0.024015 0.007104
19.50870 14.49075 6.80042 -0.008467 0.038589 0.003359
19.29912 8.42818 6.71340 0.053883 -0.050642 -0.096904
17.35112 6.39637 5.65296 -0.120514 0.122043 -0.147200
17.18558 7.30775 8.56616 0.284023 0.002617 0.329048
8.21729 10.45212 2.60373 0.042302 0.017553 0.003205
9.05896 10.23004 5.13933 -0.080237 0.008742 0.003200
5.57249 11.25233 2.08249 -0.026863 0.007011 0.003677
3.78375 11.95088 3.91685 -0.031740 0.023962 -0.009154
18.28604 11.65186 5.12511 0.047263 0.056044 0.050361
19.00419 9.99120 7.12462 -0.024698 -0.017133 0.004729
19.40562 14.26417 5.14245 -0.035681 0.070809 -0.034778
20.93115 15.32483 7.03982 0.021332 -0.054700 -0.063803
11.63700 9.55271 5.85613 -0.046532 -0.046385 0.016207
10.14650 9.21452 8.37686 0.079243 0.069061 0.052847
13.87880 11.11457 5.27996 0.123130 0.069241 -0.044795
17.93794 7.38114 6.97819 0.002119 0.063890 0.062134
18.26106 7.69120 9.87278 -0.643766 -0.031379 -0.380280
18.38323 5.14202 5.07579 0.100637 -0.214562 0.138757
5.88823 9.99416 5.58669 -0.001193 0.014803 0.023081
6.47746 11.58278 5.06640 -0.016965 -0.000878 0.010655
7.46659 10.88897 2.14994 -0.012023 -0.029161 0.021992
7.63162 7.48923 4.97014 -0.018523 -0.000990 0.048114
8.73820 7.57192 3.58714 0.010817 0.003081 -0.017449
6.98542 7.62126 3.31431 -0.011672 -0.010544 -0.010878
3.09162 9.27206 2.47849 0.007810 -0.009459 0.005181
3.41572 8.79226 4.16382 0.004008 0.006133 -0.014944
4.55308 8.34022 2.87820 -0.012893 -0.000147 -0.003549
5.01042 11.71491 1.44135 -0.001982 0.015618 -0.026937
2.92755 11.70154 4.29634 0.004340 -0.002973 -0.005517
11.09255 11.21646 3.89316 0.026565 0.030876 -0.065769
10.56114 11.98561 6.14963 -0.012324 0.061831 0.070201
13.98966 8.47638 6.01171 0.015563 -0.019978 -0.007822
13.32319 9.14644 3.77105 -0.039309 -0.057354 -0.094868
10.08664 7.48299 6.48654 -0.016567 -0.024781 -0.004966
12.21345 7.77738 7.67795 0.007654 -0.001437 0.020501
9.20060 9.54807 8.20571 -0.020765 -0.016681 -0.020623
10.62328 9.83513 9.03121 -0.029347 -0.064226 -0.056270
14.61457 11.39529 4.63401 -0.016045 -0.032556 -0.075546
14.03382 11.56196 6.17881 -0.039178 0.030458 0.117952
19.45542 12.78520 8.57002 0.026198 0.019130 0.005207
20.61007 12.39551 7.28746 0.048610 -0.009381 0.007360
18.68113 12.48375 4.78348 -0.041765 -0.063749 0.043157
16.69849 11.42069 8.62481 0.069210 0.003315 -0.026586
16.08717 10.83364 7.06158 -0.131911 -0.016871 0.027062
16.25427 12.58488 7.34725 -0.018858 -0.003072 0.000660
18.04900 16.50669 7.03050 0.010796 -0.007939 0.010578
18.13570 15.61053 8.56789 0.026048 -0.004256 -0.038493
17.11149 15.01705 7.24905 0.014190 -0.012545 -0.009081
19.61712 15.02022 4.56917 -0.011824 -0.066960 0.060516
20.93838 16.02205 7.70942 0.002541 0.089811 0.086568
19.63920 8.32594 5.25667 -0.005393 -0.003678 0.065124
20.47657 8.02053 7.53328 -0.014089 -0.016240 -0.003396
16.09297 5.76704 6.14442 -0.004232 -0.014909 0.026911
17.10045 7.25761 4.45922 0.011306 -0.016361 0.042293
16.06826 8.29116 8.68293 0.000068 -0.014563 -0.030950
16.68705 5.91140 8.75488 0.001089 0.054922 -0.026102
18.44028 8.66024 10.09870 0.064661 0.220752 0.074193
19.05962 7.11364 10.07951 0.347771 -0.229489 0.079456
19.12294 5.36516 4.41480 0.015492 0.006281 -0.021789
18.66986 4.37873 5.69204 -0.049338 0.123451 -0.121528
-----------------------------------------------------------------------------------
total drift: 0.037880 -0.058949 0.005364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4865785745 eV
energy without entropy= -383.5360381171 energy(sigma->0) = -383.50306509
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.196
3 0.671 1.504 0.017 2.192
4 0.672 1.497 0.013 2.182
5 0.673 1.507 0.017 2.197
6 0.671 1.502 0.017 2.191
7 0.667 0.960 0.333 1.960
8 0.672 0.959 0.318 1.950
9 0.678 0.964 0.268 1.910
10 0.680 0.987 0.240 1.907
11 0.679 0.981 0.234 1.894
12 0.666 0.963 0.336 1.965
13 0.672 0.959 0.318 1.949
14 0.673 0.964 0.274 1.911
15 0.679 0.983 0.238 1.900
16 0.679 0.973 0.232 1.884
17 1.243 2.951 0.010 4.204
18 1.235 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.978 0.005 4.217
23 1.242 2.951 0.010 4.203
24 1.245 2.946 0.011 4.201
25 0.974 2.195 0.006 3.175
26 0.964 2.231 0.014 3.209
27 0.967 2.233 0.014 3.214
28 0.975 2.196 0.006 3.177
29 0.961 2.244 0.014 3.219
30 0.965 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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
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 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 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 0.151 0.001 0.000 0.152
69 0.163 0.004 0.000 0.167
70 0.164 0.004 0.000 0.168
71 0.161 0.004 0.000 0.165
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.78 3.03 91.93
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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): 716.147
User time (sec): 642.531
System time (sec): 73.616
Elapsed time (sec): 718.885
Maximum memory used (kb): 1304904.
Average memory used (kb): N/A
Minor page faults: 384426
Major page faults: 0
Voluntary context switches: 12674