./iterations/neb0_image05_iter24_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:12:41
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.72
27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76
29 0.603 0.385 0.650- 70 1.01 69 1.01 16 1.72
30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.473 0.577 0.421- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.565- 5 1.10
56 0.531 0.543 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.49
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.01
70 0.630 0.356 0.663- 29 1.01
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212958460 0.527282690 0.322520710
0.264896330 0.397085470 0.273731330
0.134712730 0.456013190 0.223812490
0.647549680 0.638734100 0.490059790
0.551669280 0.581196800 0.493270970
0.597334230 0.775677650 0.489997420
0.266879310 0.490271350 0.280756700
0.166265260 0.535718630 0.241539870
0.358293590 0.539513150 0.356808540
0.447046310 0.474722150 0.356695430
0.372634460 0.422322150 0.481360850
0.608230980 0.574968260 0.442724510
0.644929230 0.725300520 0.445210050
0.638095460 0.422078880 0.438582910
0.573219960 0.320626190 0.368184970
0.567978050 0.366544750 0.563010000
0.279458620 0.523253530 0.182868430
0.306792320 0.510604610 0.351690040
0.190717340 0.561644620 0.147268770
0.130905570 0.596792410 0.268569900
0.605153420 0.583139160 0.333035410
0.627561650 0.499976010 0.466497580
0.640570030 0.714437120 0.334759430
0.692547440 0.766627410 0.460870730
0.392888700 0.476450660 0.398500070
0.343529140 0.460162830 0.566720810
0.467887440 0.555192540 0.361118890
0.592785530 0.369933510 0.456799370
0.603412410 0.385395990 0.649994650
0.608121890 0.257951640 0.330748250
0.201337920 0.498664830 0.380983710
0.220809390 0.578121110 0.346664390
0.253975990 0.543486120 0.152140890
0.259741420 0.374065830 0.339550690
0.296617550 0.378038500 0.246984420
0.238121590 0.380015800 0.229023130
0.108201720 0.462263670 0.173764450
0.119169120 0.438313100 0.286010310
0.157105280 0.416196140 0.200193050
0.172202510 0.584723310 0.104056490
0.102514590 0.584449990 0.294626960
0.374698710 0.559466520 0.266979490
0.357203680 0.598338540 0.417893550
0.471532390 0.423002440 0.409892840
0.449544220 0.457090630 0.260115310
0.341223450 0.373198020 0.440959730
0.412182310 0.388121960 0.520444330
0.311932080 0.476671590 0.555660940
0.359552100 0.490619750 0.610641490
0.492100110 0.569271080 0.317353040
0.473453790 0.577076540 0.421360020
0.643171860 0.640080420 0.563095680
0.681568010 0.619956130 0.477652240
0.617712560 0.625248760 0.310818190
0.551398820 0.571392650 0.565326410
0.530609880 0.543200040 0.461338850
0.536603130 0.630666950 0.481017570
0.596562570 0.826094790 0.460576270
0.599375850 0.781206550 0.562941170
0.565257330 0.751540510 0.474810160
0.648627660 0.751804530 0.296790000
0.692876380 0.801620980 0.505520050
0.649612010 0.417087410 0.341876170
0.677282070 0.401796160 0.493447720
0.531444180 0.288752090 0.401120220
0.565032690 0.363545120 0.288751580
0.530833310 0.415998500 0.569694310
0.550891300 0.297120020 0.574973280
0.609807260 0.433866430 0.665112510
0.630251760 0.356300980 0.663304100
0.632803120 0.269075900 0.286581820
0.617711350 0.220134590 0.372051780
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)
0.21295846 0.52728269 0.32252071
0.26489633 0.39708547 0.27373133
0.13471273 0.45601319 0.22381249
0.64754968 0.63873410 0.49005979
0.55166928 0.58119680 0.49327097
0.59733423 0.77567765 0.48999742
0.26687931 0.49027135 0.28075670
0.16626526 0.53571863 0.24153987
0.35829359 0.53951315 0.35680854
0.44704631 0.47472215 0.35669543
0.37263446 0.42232215 0.48136085
0.60823098 0.57496826 0.44272451
0.64492923 0.72530052 0.44521005
0.63809546 0.42207888 0.43858291
0.57321996 0.32062619 0.36818497
0.56797805 0.36654475 0.56301000
0.27945862 0.52325353 0.18286843
0.30679232 0.51060461 0.35169004
0.19071734 0.56164462 0.14726877
0.13090557 0.59679241 0.26856990
0.60515342 0.58313916 0.33303541
0.62756165 0.49997601 0.46649758
0.64057003 0.71443712 0.33475943
0.69254744 0.76662741 0.46087073
0.39288870 0.47645066 0.39850007
0.34352914 0.46016283 0.56672081
0.46788744 0.55519254 0.36111889
0.59278553 0.36993351 0.45679937
0.60341241 0.38539599 0.64999465
0.60812189 0.25795164 0.33074825
0.20133792 0.49866483 0.38098371
0.22080939 0.57812111 0.34666439
0.25397599 0.54348612 0.15214089
0.25974142 0.37406583 0.33955069
0.29661755 0.37803850 0.24698442
0.23812159 0.38001580 0.22902313
0.10820172 0.46226367 0.17376445
0.11916912 0.43831310 0.28601031
0.15710528 0.41619614 0.20019305
0.17220251 0.58472331 0.10405649
0.10251459 0.58444999 0.29462696
0.37469871 0.55946652 0.26697949
0.35720368 0.59833854 0.41789355
0.47153239 0.42300244 0.40989284
0.44954422 0.45709063 0.26011531
0.34122345 0.37319802 0.44095973
0.41218231 0.38812196 0.52044433
0.31193208 0.47667159 0.55566094
0.35955210 0.49061975 0.61064149
0.49210011 0.56927108 0.31735304
0.47345379 0.57707654 0.42136002
0.64317186 0.64008042 0.56309568
0.68156801 0.61995613 0.47765224
0.61771256 0.62524876 0.31081819
0.55139882 0.57139265 0.56532641
0.53060988 0.54320004 0.46133885
0.53660313 0.63066695 0.48101757
0.59656257 0.82609479 0.46057627
0.59937585 0.78120655 0.56294117
0.56525733 0.75154051 0.47481016
0.64862766 0.75180453 0.29679000
0.69287638 0.80162098 0.50552005
0.64961201 0.41708741 0.34187617
0.67728207 0.40179616 0.49344772
0.53144418 0.28875209 0.40112022
0.56503269 0.36354512 0.28875158
0.53083331 0.41599850 0.56969431
0.55089130 0.29712002 0.57497328
0.60980726 0.43386643 0.66511251
0.63025176 0.35630098 0.66330410
0.63280312 0.26907590 0.28658182
0.61771135 0.22013459 0.37205178
position of ions in cartesian coordinates (Angst):
6.38875380 10.54565380 4.83781065
7.94688990 7.94170940 4.10596995
4.04138190 9.12026380 3.35718735
19.42649040 12.77468200 7.35089685
16.55007840 11.62393600 7.39906455
17.92002690 15.51355300 7.34996130
8.00637930 9.80542700 4.21135050
4.98795780 10.71437260 3.62309805
10.74880770 10.79026300 5.35212810
13.41138930 9.49444300 5.35043145
11.17903380 8.44644300 7.22041275
18.24692940 11.49936520 6.64086765
19.34787690 14.50601040 6.67815075
19.14286380 8.44157760 6.57874365
17.19659880 6.41252380 5.52277455
17.03934150 7.33089500 8.44515000
8.38375860 10.46507060 2.74302645
9.20376960 10.21209220 5.27535060
5.72152020 11.23289240 2.20903155
3.92716710 11.93584820 4.02854850
18.15460260 11.66278320 4.99553115
18.82684950 9.99952020 6.99746370
19.21710090 14.28874240 5.02139145
20.77642320 15.33254820 6.91306095
11.78666100 9.52901320 5.97750105
10.30587420 9.20325660 8.50081215
14.03662320 11.10385080 5.41678335
17.78356590 7.39867020 6.85199055
18.10237230 7.70791980 9.74991975
18.24365670 5.15903280 4.96122375
6.04013760 9.97329660 5.71475565
6.62428170 11.56242220 5.19996585
7.61927970 10.86972240 2.28211335
7.79224260 7.48131660 5.09326035
8.89852650 7.56077000 3.70476630
7.14364770 7.60031600 3.43534695
3.24605160 9.24527340 2.60646675
3.57507360 8.76626200 4.29015465
4.71315840 8.32392280 3.00289575
5.16607530 11.69446620 1.56084735
3.07543770 11.68899980 4.41940440
11.24096130 11.18933040 4.00469235
10.71611040 11.96677080 6.26840325
14.14597170 8.46004880 6.14839260
13.48632660 9.14181260 3.90172965
10.23670350 7.46396040 6.61439595
12.36546930 7.76243920 7.80666495
9.35796240 9.53343180 8.33491410
10.78656300 9.81239500 9.15962235
14.76300330 11.38542160 4.76029560
14.20361370 11.54153080 6.32040030
19.29515580 12.80160840 8.44643520
20.44704030 12.39912260 7.16478360
18.53137680 12.50497520 4.66227285
16.54196460 11.42785300 8.47989615
15.91829640 10.86400080 6.92008275
16.09809390 12.61333900 7.21526355
17.89687710 16.52189580 6.90864405
17.98127550 15.62413100 8.44411755
16.95771990 15.03081020 7.12215240
19.45882980 15.03609060 4.45185000
20.78629140 16.03241960 7.58280075
19.48836030 8.34174820 5.12814255
20.31846210 8.03592320 7.40171580
15.94332540 5.77504180 6.01680330
16.95098070 7.27090240 4.33127370
15.92499930 8.31997000 8.54541465
16.52673900 5.94240040 8.62459920
18.29421780 8.67732860 9.97668765
18.90755280 7.12601960 9.94956150
18.98409360 5.38151800 4.29872730
18.53134050 4.40269180 5.58077670
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2381
Maximum index for augmentation-charges 1417 (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) : 0.1450354E+04 (-0.4421165E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20141.22658725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07987453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01292670
eigenvalues EBANDS = -1102.65759881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.35401170 eV
energy without entropy = 1450.34108500 energy(sigma->0) = 1450.34970280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217879E+04 (-0.1142831E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20141.22658725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07987453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06074269
eigenvalues EBANDS = -2320.58443146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.47499504 eV
energy without entropy = 232.41425235 energy(sigma->0) = 232.45474748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5935460E+03 (-0.5903265E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20141.22658725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07987453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02242865
eigenvalues EBANDS = -2914.09208906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.07097660 eV
energy without entropy = -361.09340525 energy(sigma->0) = -361.07845282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7209667E+02 (-0.7185185E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20141.22658725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07987453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03920187
eigenvalues EBANDS = -2986.20553293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16764725 eV
energy without entropy = -433.20684912 energy(sigma->0) = -433.18071454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647744E+01 (-0.1644932E+01)
number of electron 184.0000109 magnetization
augmentation part 8.2827881 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20141.22658725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07987453
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954235
eigenvalues EBANDS = -2987.85361744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81539128 eV
energy without entropy = -434.85493363 energy(sigma->0) = -434.82857206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584945E+02 (-0.1471143E+02)
number of electron 184.0000092 magnetization
augmentation part 6.3925222 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20569.41169691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.34183617
PAW double counting = 10128.88492957 -9983.39128217
entropy T*S EENTRO = 0.04970886
eigenvalues EBANDS = -2533.97658862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96594314 eV
energy without entropy = -389.01565200 energy(sigma->0) = -388.98251276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3449598E+01 (-0.1344129E+01)
number of electron 184.0000092 magnetization
augmentation part 6.1000138 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2867 1.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20712.59179740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54140582
PAW double counting = 15039.32362855 -14894.55761509
entropy T*S EENTRO = 0.03547664
eigenvalues EBANDS = -2394.80459352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51634505 eV
energy without entropy = -385.55182170 energy(sigma->0) = -385.52817060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1446898E+01 (-0.2490148E+00)
number of electron 184.0000094 magnetization
augmentation part 6.1966553 magnetization
Broyden mixing:
rms(total) = 0.43859E+00 rms(broyden)= 0.43850E+00
rms(prec ) = 0.45792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
2.2470 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20786.00844817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.49906223
PAW double counting = 17253.37626928 -17108.82098683
entropy T*S EENTRO = 0.04019265
eigenvalues EBANDS = -2323.69268645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06944734 eV
energy without entropy = -384.10963999 energy(sigma->0) = -384.08284489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5383672E+00 (-0.1595406E+00)
number of electron 184.0000094 magnetization
augmentation part 6.1699418 magnetization
Broyden mixing:
rms(total) = 0.13203E+00 rms(broyden)= 0.13189E+00
rms(prec ) = 0.15071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
2.2885 1.1078 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20867.17269192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59075652
PAW double counting = 18918.69952667 -18774.44922562
entropy T*S EENTRO = 0.02376866
eigenvalues EBANDS = -2245.76036442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53108015 eV
energy without entropy = -383.55484882 energy(sigma->0) = -383.53900304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9046045E-01 (-0.1722481E-01)
number of electron 184.0000094 magnetization
augmentation part 6.1599470 magnetization
Broyden mixing:
rms(total) = 0.96937E-01 rms(broyden)= 0.96863E-01
rms(prec ) = 0.11356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
2.2917 1.1717 0.9744 0.9391 0.9391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20886.08082945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11473012
PAW double counting = 19012.83648246 -18868.56262417
entropy T*S EENTRO = 0.04878109
eigenvalues EBANDS = -2227.33430971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44061970 eV
energy without entropy = -383.48940080 energy(sigma->0) = -383.45688007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2930844E-01 (-0.8369732E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1587667 magnetization
Broyden mixing:
rms(total) = 0.82410E-01 rms(broyden)= 0.82194E-01
rms(prec ) = 0.97375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
2.2460 1.4341 1.0158 1.0158 0.6948 0.6948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20898.94878750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36267446
PAW double counting = 19030.44040242 -18886.12526262
entropy T*S EENTRO = 0.05117746
eigenvalues EBANDS = -2214.72866544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41131127 eV
energy without entropy = -383.46248872 energy(sigma->0) = -383.42837042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2060471E-01 (-0.2313146E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1553428 magnetization
Broyden mixing:
rms(total) = 0.49294E-01 rms(broyden)= 0.49090E-01
rms(prec ) = 0.64330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.1637 1.7758 1.0707 1.0707 0.8603 0.8603 0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20910.06489661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56362299
PAW double counting = 19026.76613573 -18882.41844935
entropy T*S EENTRO = 0.05129044
eigenvalues EBANDS = -2203.82555971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39070656 eV
energy without entropy = -383.44199700 energy(sigma->0) = -383.40780338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1313224E-01 (-0.3848402E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1519322 magnetization
Broyden mixing:
rms(total) = 0.51823E-01 rms(broyden)= 0.51737E-01
rms(prec ) = 0.64368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
2.3855 2.3855 1.0964 1.0964 0.7117 0.7117 0.6874 0.4868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20925.97163927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83227009
PAW double counting = 19019.56515857 -18875.17932154
entropy T*S EENTRO = 0.05069911
eigenvalues EBANDS = -2188.21189124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37757432 eV
energy without entropy = -383.42827343 energy(sigma->0) = -383.39447403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2559151E-02 (-0.1130656E-01)
number of electron 184.0000094 magnetization
augmentation part 6.1536974 magnetization
Broyden mixing:
rms(total) = 0.60896E-01 rms(broyden)= 0.60651E-01
rms(prec ) = 0.70525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
2.5964 2.5964 1.0618 1.0618 0.9421 0.9421 0.5794 0.5794 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20938.55247720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00309432
PAW double counting = 18995.14485887 -18850.72383065
entropy T*S EENTRO = 0.05343376
eigenvalues EBANDS = -2175.83724423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37501517 eV
energy without entropy = -383.42844893 energy(sigma->0) = -383.39282643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4047269E-02 (-0.2757117E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1510290 magnetization
Broyden mixing:
rms(total) = 0.41643E-01 rms(broyden)= 0.41547E-01
rms(prec ) = 0.48780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
2.7386 2.7386 1.1131 1.1131 1.0242 0.8263 0.8263 0.4381 0.3489 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20948.51994007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14346195
PAW double counting = 18979.92228750 -18835.48655645
entropy T*S EENTRO = 0.05044461
eigenvalues EBANDS = -2166.01781540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37096790 eV
energy without entropy = -383.42141251 energy(sigma->0) = -383.38778277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1438782E-02 (-0.6995951E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1506283 magnetization
Broyden mixing:
rms(total) = 0.36180E-01 rms(broyden)= 0.36074E-01
rms(prec ) = 0.41924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
3.3569 2.5353 1.0782 1.0782 0.9911 0.9911 0.9647 0.5634 0.5634 0.3302
0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20955.08336568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22595609
PAW double counting = 18972.25064095 -18827.80644122
entropy T*S EENTRO = 0.05137991
eigenvalues EBANDS = -2159.54772670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37240669 eV
energy without entropy = -383.42378660 energy(sigma->0) = -383.38953332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5937103E-02 (-0.3734274E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1491139 magnetization
Broyden mixing:
rms(total) = 0.12673E-01 rms(broyden)= 0.12491E-01
rms(prec ) = 0.17233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
3.8044 2.4864 1.5713 1.2725 0.9318 0.9318 0.9644 0.9644 0.5852 0.5852
0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20963.38856527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30398027
PAW double counting = 18955.86554846 -18811.41346713
entropy T*S EENTRO = 0.04995613
eigenvalues EBANDS = -2151.33294620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37834379 eV
energy without entropy = -383.42829992 energy(sigma->0) = -383.39499583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1274818E-01 (-0.3345009E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1485540 magnetization
Broyden mixing:
rms(total) = 0.10709E-01 rms(broyden)= 0.10691E-01
rms(prec ) = 0.13261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
4.3048 2.4129 2.1639 1.1267 1.1267 1.0242 1.0242 0.7721 0.7721 0.6272
0.6272 0.3325 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20971.48523922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35694835
PAW double counting = 18946.99497235 -18802.54249256
entropy T*S EENTRO = 0.04991810
eigenvalues EBANDS = -2143.30234895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39109197 eV
energy without entropy = -383.44101007 energy(sigma->0) = -383.40773134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8496605E-02 (-0.1470767E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1486840 magnetization
Broyden mixing:
rms(total) = 0.11139E-01 rms(broyden)= 0.11132E-01
rms(prec ) = 0.12992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
5.2434 2.5028 2.5028 1.1935 1.1935 1.1366 0.9954 0.9954 0.8027 0.8027
0.5968 0.5968 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20975.84263071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37423207
PAW double counting = 18944.31685558 -18799.86326131
entropy T*S EENTRO = 0.04985027
eigenvalues EBANDS = -2138.97178444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39958857 eV
energy without entropy = -383.44943884 energy(sigma->0) = -383.41620533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7755728E-02 (-0.9092146E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1485736 magnetization
Broyden mixing:
rms(total) = 0.43512E-02 rms(broyden)= 0.43256E-02
rms(prec ) = 0.53192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
6.1854 2.9963 2.4572 1.7430 1.2261 1.2261 0.9409 0.9409 0.8663 0.8663
0.7463 0.6068 0.6068 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20979.03511499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38030233
PAW double counting = 18946.40292010 -18801.94845752
entropy T*S EENTRO = 0.05007483
eigenvalues EBANDS = -2135.79421901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40734430 eV
energy without entropy = -383.45741913 energy(sigma->0) = -383.42403591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7213461E-02 (-0.4727101E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1484848 magnetization
Broyden mixing:
rms(total) = 0.21371E-02 rms(broyden)= 0.21212E-02
rms(prec ) = 0.27114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
6.6882 3.1852 2.3763 1.5704 1.5704 1.2146 1.0027 1.0027 0.9000 0.9000
0.7992 0.7662 0.6079 0.6079 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20980.62669011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37312544
PAW double counting = 18951.76175448 -18807.30635866
entropy T*S EENTRO = 0.05001519
eigenvalues EBANDS = -2134.20355407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41455776 eV
energy without entropy = -383.46457295 energy(sigma->0) = -383.43122949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2599169E-02 (-0.9249897E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1485049 magnetization
Broyden mixing:
rms(total) = 0.17298E-02 rms(broyden)= 0.17287E-02
rms(prec ) = 0.21595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5400
7.1307 3.3483 2.1568 2.0771 2.0771 1.2371 1.0510 1.0510 0.9383 0.9383
0.7815 0.7815 0.7272 0.6087 0.6087 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.00818828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36940728
PAW double counting = 18952.16194984 -18807.70607898
entropy T*S EENTRO = 0.05003588
eigenvalues EBANDS = -2133.82143263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41715693 eV
energy without entropy = -383.46719281 energy(sigma->0) = -383.43383556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2980910E-02 (-0.1507038E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1485621 magnetization
Broyden mixing:
rms(total) = 0.13571E-02 rms(broyden)= 0.13560E-02
rms(prec ) = 0.16293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5795
7.5629 3.8349 2.4854 2.4854 1.3998 1.3998 1.1193 1.1193 0.9961 0.9961
0.8268 0.8268 0.7544 0.7413 0.6076 0.6076 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.30483128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36444766
PAW double counting = 18953.40412405 -18808.94777689
entropy T*S EENTRO = 0.05007457
eigenvalues EBANDS = -2133.52332591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42013784 eV
energy without entropy = -383.47021242 energy(sigma->0) = -383.43682937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1132561E-02 (-0.4360204E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1484608 magnetization
Broyden mixing:
rms(total) = 0.10645E-02 rms(broyden)= 0.10641E-02
rms(prec ) = 0.12409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
7.8911 4.1343 2.5451 2.5451 1.5037 1.5037 1.1527 1.1527 1.0228 1.0228
0.8600 0.8600 0.8156 0.8017 0.8017 0.6086 0.6086 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.42993819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36322042
PAW double counting = 18954.64790861 -18810.19174067
entropy T*S EENTRO = 0.05005902
eigenvalues EBANDS = -2133.39792956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42127040 eV
energy without entropy = -383.47132942 energy(sigma->0) = -383.43795674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6235133E-03 (-0.2375567E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1483786 magnetization
Broyden mixing:
rms(total) = 0.47989E-03 rms(broyden)= 0.47658E-03
rms(prec ) = 0.59593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
8.0722 4.6400 2.5751 2.5751 1.6580 1.6580 1.0276 1.0276 1.0700 1.0700
1.0671 0.9017 0.9017 0.7983 0.7983 0.7474 0.6084 0.6084 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.46991960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36217029
PAW double counting = 18954.20933566 -18809.75334123
entropy T*S EENTRO = 0.05004846
eigenvalues EBANDS = -2133.35733746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42189392 eV
energy without entropy = -383.47194238 energy(sigma->0) = -383.43857674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3144212E-03 (-0.8289086E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1483732 magnetization
Broyden mixing:
rms(total) = 0.36472E-03 rms(broyden)= 0.36433E-03
rms(prec ) = 0.44737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6772
8.3150 5.0830 2.6750 2.6750 1.9355 1.9355 1.1561 1.1561 1.1924 1.0513
1.0513 0.9533 0.9533 0.8438 0.8438 0.7586 0.7586 0.6084 0.6084 0.3336
0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.48700775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36161186
PAW double counting = 18954.13181849 -18809.67592349
entropy T*S EENTRO = 0.05004245
eigenvalues EBANDS = -2133.33989985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42220834 eV
energy without entropy = -383.47225079 energy(sigma->0) = -383.43888916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2551611E-03 (-0.9796543E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1484089 magnetization
Broyden mixing:
rms(total) = 0.25763E-03 rms(broyden)= 0.25737E-03
rms(prec ) = 0.30879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
8.4370 5.6309 2.9624 2.5452 2.1377 1.8556 1.3395 1.1036 1.1036 1.0874
1.0874 0.9609 0.9609 0.9619 0.8589 0.8589 0.7829 0.7829 0.6084 0.6084
0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.50780731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36114642
PAW double counting = 18953.53355356 -18809.07761957
entropy T*S EENTRO = 0.05004053
eigenvalues EBANDS = -2133.31892708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42246350 eV
energy without entropy = -383.47250403 energy(sigma->0) = -383.43914368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9316866E-04 (-0.3267880E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1484022 magnetization
Broyden mixing:
rms(total) = 0.22234E-03 rms(broyden)= 0.22171E-03
rms(prec ) = 0.25451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7109
8.5087 5.8153 3.2783 2.6172 2.1017 1.7200 1.7200 1.1827 1.1827 1.1739
0.9816 0.9816 1.0286 1.0286 0.8772 0.8772 0.8169 0.8169 0.7564 0.6084
0.6084 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.52208401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36134200
PAW double counting = 18953.45025566 -18808.99441571
entropy T*S EENTRO = 0.05004191
eigenvalues EBANDS = -2133.30484648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42255667 eV
energy without entropy = -383.47259858 energy(sigma->0) = -383.43923731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5528925E-04 (-0.2375392E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1483996 magnetization
Broyden mixing:
rms(total) = 0.12354E-03 rms(broyden)= 0.12325E-03
rms(prec ) = 0.14418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
8.6290 6.1367 3.4483 2.5350 2.1904 2.1904 1.5842 1.1729 1.1729 1.2638
1.1032 1.1032 0.9805 0.9805 0.9206 0.9206 0.8580 0.8580 0.7796 0.7796
0.6084 0.6084 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.53359949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36138142
PAW double counting = 18953.34419215 -18808.88836023
entropy T*S EENTRO = 0.05004325
eigenvalues EBANDS = -2133.29341902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42261196 eV
energy without entropy = -383.47265521 energy(sigma->0) = -383.43929304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2535693E-04 (-0.1332854E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1483920 magnetization
Broyden mixing:
rms(total) = 0.12062E-03 rms(broyden)= 0.12051E-03
rms(prec ) = 0.13191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
8.6852 6.3162 3.7961 2.4492 2.4492 2.0237 2.0237 1.1384 1.1384 1.1411
1.0909 1.0909 0.9864 0.9864 0.9450 0.9450 0.8880 0.8880 0.8160 0.8160
0.7686 0.6084 0.6084 0.3336 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.54301789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36144990
PAW double counting = 18953.43490943 -18808.97909944
entropy T*S EENTRO = 0.05004249
eigenvalues EBANDS = -2133.28407176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42263732 eV
energy without entropy = -383.47267981 energy(sigma->0) = -383.43931815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1182227E-04 (-0.5416493E-07)
number of electron 184.0000094 magnetization
augmentation part 6.1483899 magnetization
Broyden mixing:
rms(total) = 0.78506E-04 rms(broyden)= 0.78465E-04
rms(prec ) = 0.86663E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7746
8.7875 6.5058 4.1263 2.5223 2.5223 2.1805 2.1805 1.3135 1.3135 1.1517
1.1517 0.3336 0.3336 1.2009 1.1401 1.1401 0.9899 0.9899 0.6084 0.6084
0.8863 0.8863 0.8425 0.8425 0.7910 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.54810333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36150106
PAW double counting = 18953.41780419 -18808.96198480
entropy T*S EENTRO = 0.05004223
eigenvalues EBANDS = -2133.27905845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42264914 eV
energy without entropy = -383.47269137 energy(sigma->0) = -383.43932988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1249255E-04 (-0.9401186E-07)
number of electron 184.0000094 magnetization
augmentation part 6.1484110 magnetization
Broyden mixing:
rms(total) = 0.12017E-03 rms(broyden)= 0.12007E-03
rms(prec ) = 0.12628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
8.8333 6.6541 4.3938 2.6334 2.6334 2.0439 2.0439 1.2211 1.2211 1.3686
1.3686 1.0882 1.0882 0.3336 0.3336 1.0176 1.0176 0.6084 0.6084 0.9027
0.9027 0.8598 0.8598 0.9297 0.8164 0.8164 0.7706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.55115814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36139808
PAW double counting = 18953.41354066 -18808.95767576
entropy T*S EENTRO = 0.05004379
eigenvalues EBANDS = -2133.27596021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42266163 eV
energy without entropy = -383.47270542 energy(sigma->0) = -383.43934289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2297898E-05 (-0.2378801E-07)
number of electron 184.0000094 magnetization
augmentation part 6.1484110 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14624.29544436
-Hartree energ DENC = -20981.55297395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36146741
PAW double counting = 18953.44032089 -18808.98448095
entropy T*S EENTRO = 0.05004297
eigenvalues EBANDS = -2133.27419026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42266393 eV
energy without entropy = -383.47270690 energy(sigma->0) = -383.43934492
--------------------------------------------------------------------------------------------------------
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 -57.5736 2 -57.4123 3 -57.9590 4 -57.6543 5 -57.5554
6 -58.0364 7 -93.0532 8 -93.5112 9 -93.0385 10 -92.7771
11 -92.7597 12 -93.1803 13 -93.5903 14 -93.1317 15 -92.8137
16 -92.7913 17 -79.3577 18 -79.7008 19 -80.4218 20 -80.2348
21 -79.5504 22 -79.8180 23 -80.5151 24 -80.3057 25 -71.9686
26 -72.2117 27 -72.2253 28 -71.9305 29 -72.1475 30 -72.3169
31 -41.6909 32 -41.5965 33 -43.4055 34 -41.2091 35 -41.1650
36 -41.2694 37 -41.7567 38 -41.7922 39 -41.7264 40 -44.7427
41 -44.6789 42 -39.7373 43 -39.7247 44 -39.7168 45 -39.7475
46 -39.7116 47 -39.7919 48 -42.9089 49 -42.9238 50 -42.8823
51 -42.9550 52 -41.7860 53 -41.7039 54 -43.5736 55 -41.4157
56 -41.3800 57 -41.5028 58 -41.8314 59 -41.8591 60 -41.8071
61 -44.8363 62 -44.7516 63 -39.9239 64 -39.8337 65 -39.8389
66 -39.8267 67 -39.7332 68 -39.8033 69 -42.9341 70 -42.9469
71 -43.0186 72 -43.0278
E-fermi : -5.1763 XC(G=0): -1.0281 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0772 2.00000
2 -24.9964 2.00000
3 -24.5291 2.00000
4 -24.4394 2.00000
5 -24.1820 2.00000
6 -24.0535 2.00000
7 -23.6702 2.00000
8 -23.5210 2.00000
9 -20.5277 2.00000
10 -20.5077 2.00000
11 -20.3293 2.00000
12 -20.3237 2.00000
13 -19.5459 2.00000
14 -19.5353 2.00000
15 -17.3200 2.00000
16 -17.2191 2.00000
17 -16.8402 2.00000
18 -16.6902 2.00000
19 -16.4338 2.00000
20 -16.2650 2.00000
21 -13.7265 2.00000
22 -13.5850 2.00000
23 -13.3820 2.00000
24 -13.2202 2.00000
25 -12.8052 2.00000
26 -12.7573 2.00000
27 -12.5764 2.00000
28 -12.5023 2.00000
29 -12.2761 2.00000
30 -12.1239 2.00000
31 -11.7164 2.00000
32 -11.6113 2.00000
33 -11.4271 2.00000
34 -11.3369 2.00000
35 -11.3327 2.00000
36 -11.2833 2.00000
37 -10.5675 2.00000
38 -10.5135 2.00000
39 -10.2641 2.00000
40 -10.1677 2.00000
41 -10.0335 2.00000
42 -9.9155 2.00000
43 -9.8699 2.00000
44 -9.7762 2.00000
45 -9.6620 2.00000
46 -9.6529 2.00000
47 -9.5488 2.00000
48 -9.5265 2.00000
49 -9.4402 2.00000
50 -9.3903 2.00000
51 -9.3046 2.00000
52 -9.2150 2.00000
53 -9.1564 2.00000
54 -9.0898 2.00000
55 -9.0703 2.00000
56 -8.9252 2.00000
57 -8.8248 2.00000
58 -8.7005 2.00000
59 -8.6365 2.00000
60 -8.6312 2.00000
61 -8.4812 2.00000
62 -8.4415 2.00000
63 -8.2190 2.00000
64 -8.1738 2.00000
65 -8.1211 2.00000
66 -8.0604 2.00000
67 -7.9200 2.00000
68 -7.9137 2.00000
69 -7.8717 2.00000
70 -7.7793 2.00000
71 -7.5382 2.00000
72 -7.4613 2.00000
73 -7.4475 2.00000
74 -7.3428 2.00000
75 -7.2051 2.00000
76 -7.1190 2.00000
77 -7.0601 2.00000
78 -7.0259 2.00000
79 -6.8870 2.00000
80 -6.8425 2.00000
81 -6.7917 2.00000
82 -6.7181 2.00000
83 -6.7166 2.00000
84 -6.5519 2.00000
85 -6.1089 2.00000
86 -6.0522 2.00000
87 -5.9353 2.00000
88 -5.8804 2.00001
89 -5.3869 2.05959
90 -5.3776 2.05166
91 -5.3398 1.98886
92 -5.3108 1.89988
93 -0.8350 -0.00000
94 -0.7568 -0.00000
95 -0.3759 -0.00000
96 -0.3021 -0.00000
97 -0.1933 -0.00000
98 -0.1085 -0.00000
99 -0.0415 -0.00000
100 -0.0015 -0.00000
101 0.1549 0.00000
102 0.2549 0.00000
103 0.2846 0.00000
104 0.3457 0.00000
105 0.3889 0.00000
106 0.4090 0.00000
107 0.5224 0.00000
108 0.5431 0.00000
109 0.5677 0.00000
110 0.6218 0.00000
111 0.6552 0.00000
112 0.6750 0.00000
113 0.6829 0.00000
114 0.7091 0.00000
115 0.7551 0.00000
116 0.7884 0.00000
117 0.8086 0.00000
118 0.8237 0.00000
119 0.8450 0.00000
120 0.8632 0.00000
121 0.9133 0.00000
122 0.9218 0.00000
123 0.9450 0.00000
124 1.0571 0.00000
125 1.0757 0.00000
126 1.0853 0.00000
127 1.0961 0.00000
128 1.1217 0.00000
129 1.1684 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 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
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 -4.309 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4960.96036 4140.46422 5522.85807 663.88893 -459.15201 1328.22747
Hartree 6931.20227 6274.68255 7775.66894 565.44232 -387.74245 1279.30493
E(xc) -723.92023 -724.26310 -724.04735 0.26557 -0.29758 -0.04043
Local -13882.96633-12404.34800-15266.55566 -1222.04615 825.37602 -2609.79212
n-local -65.36485 -62.76410 -64.54468 -0.17929 -0.26860 -1.60201
augment 10.92815 10.19130 10.06637 -0.35146 1.45204 -0.02924
Kinetic 2746.73173 2742.60940 2722.91618 -6.57564 20.74639 4.54806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6661649 -10.6649817 -10.8753903 0.4442865 0.1138015 0.6166664
in kB -1.7207678 -1.8985769 -1.9360338 0.0790918 0.0202589 0.1097788
external PRESSURE = -1.8517928 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
-----------------------------------------------------------------------------------------------
0.994E+02 -.311E+02 -.107E+03 -.982E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 0.220E-04 -.263E-04 0.185E-05
0.584E+02 0.183E+03 0.279E+02 -.580E+02 -.180E+03 -.276E+02 -.308E+00 -.304E+01 -.268E+00 0.557E-04 0.254E-04 0.156E-04
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.248E+00 0.499E-04 0.359E-04 0.217E-04
-.133E+03 -.312E+02 -.105E+03 0.130E+03 0.314E+02 0.102E+03 0.265E+01 -.236E+00 0.257E+01 -.353E-04 0.588E-04 -.346E-04
0.658E+02 -.646E+02 -.999E+02 -.630E+02 0.641E+02 0.987E+02 -.286E+01 0.585E+00 0.115E+01 -.133E-03 0.591E-04 -.678E-04
0.520E+02 -.151E+03 -.633E+02 -.498E+02 0.150E+03 0.621E+02 -.220E+01 0.166E+01 0.124E+01 -.260E-04 -.104E-03 0.410E-04
0.852E+02 0.549E+02 -.911E+00 -.873E+02 -.567E+02 -.648E+00 0.214E+01 0.180E+01 0.154E+01 -.109E-03 -.502E-04 -.246E-03
0.117E+03 0.232E+02 -.216E+02 -.118E+03 -.260E+02 0.232E+02 0.152E+00 0.285E+01 -.165E+01 0.667E-04 -.472E-04 0.169E-04
-.204E+02 -.160E+03 0.263E+02 0.220E+02 0.162E+03 -.276E+02 -.164E+01 -.244E+01 0.125E+01 0.489E-03 -.212E-04 0.106E-03
-.431E+02 0.982E+02 0.772E+02 0.447E+02 -.989E+02 -.782E+02 -.157E+01 0.690E+00 0.868E+00 -.234E-03 0.186E-03 0.760E-04
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-.412E+02 -.515E+02 -.463E+02 0.395E+02 0.544E+02 0.471E+02 0.177E+01 -.289E+01 -.726E+00 -.146E-03 0.298E-03 -.273E-03
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0.507E+02 0.103E+03 0.891E+02 -.526E+02 -.103E+03 -.907E+02 0.182E+01 0.447E+00 0.170E+01 -.392E-03 0.203E-03 -.599E-04
0.718E+02 0.113E+03 -.103E+03 -.732E+02 -.113E+03 0.105E+03 0.147E+01 0.249E+00 -.179E+01 -.105E-03 0.519E-04 0.323E-03
-.840E+02 -.646E+02 0.262E+03 0.120E+03 0.618E+02 -.272E+03 -.360E+02 0.281E+01 0.104E+02 0.116E-03 -.663E-04 0.902E-04
0.784E+02 -.560E+02 -.104E+03 -.852E+02 0.532E+02 0.121E+03 0.688E+01 0.284E+01 -.177E+02 0.306E-03 -.430E-04 -.991E-04
0.658E+02 -.111E+03 0.243E+03 -.321E+02 0.103E+03 -.241E+03 -.338E+02 0.867E+01 -.168E+01 0.753E-04 -.135E-03 0.791E-04
0.235E+03 -.228E+03 -.520E+02 -.219E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.856E+01 0.101E-03 -.133E-03 0.990E-04
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-.109E+01 0.510E+02 -.762E+01 0.898E+00 -.525E+02 0.816E+01 0.193E+00 0.156E+01 -.573E+00 0.682E-04 0.140E-03 0.788E-04
0.993E+02 0.414E+02 -.204E+03 -.982E+02 -.567E+02 0.207E+03 -.110E+01 0.153E+02 -.318E+01 0.493E-04 0.331E-05 -.933E-04
0.230E+02 -.123E+03 0.759E+02 -.376E+02 0.124E+03 -.814E+02 0.145E+02 -.931E+00 0.554E+01 -.358E-03 -.809E-05 -.603E-04
-.438E+02 0.131E+03 0.161E+00 0.428E+02 -.132E+03 0.214E+00 0.102E+01 0.682E+00 -.429E+00 -.109E-03 0.252E-03 0.174E-03
-.705E+02 0.800E+02 -.212E+03 0.571E+02 -.853E+02 0.217E+03 0.131E+02 0.524E+01 -.571E+01 -.345E-04 0.499E-04 0.134E-03
-.743E+02 0.185E+03 0.101E+03 0.605E+02 -.186E+03 -.107E+03 0.139E+02 0.127E+01 0.603E+01 0.851E-04 0.828E-04 0.801E-04
0.442E+02 0.278E+02 -.719E+02 -.459E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.448E-05 0.588E-05 0.276E-06
0.940E+01 -.738E+02 -.427E+02 -.826E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.113E-06 -.194E-04 0.409E-05
0.456E+02 -.465E+02 0.775E+02 -.518E+02 0.499E+02 -.814E+02 0.614E+01 -.337E+01 0.395E+01 0.800E-04 -.479E-04 0.484E-04
0.268E+02 0.633E+02 -.495E+02 -.275E+02 -.656E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.209E-04 0.625E-05 -.336E-05
-.359E+02 0.600E+02 0.339E+02 0.406E+02 -.619E+02 -.359E+02 -.465E+01 0.190E+01 0.196E+01 0.734E-05 0.713E-05 0.153E-04
0.496E+02 0.583E+02 0.412E+02 -.535E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.216E-04 0.710E-05 0.100E-04
0.720E+02 0.143E+02 0.469E+02 -.758E+02 -.137E+02 -.505E+02 0.388E+01 -.557E+00 0.367E+01 0.156E-04 0.370E-05 0.675E-05
0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.124E-04 0.129E-04 0.559E-05
0.315E+01 0.677E+02 0.277E+02 0.106E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.841E-05 0.145E-04 0.536E-05
0.645E+02 -.601E+02 0.933E+02 -.691E+02 0.641E+02 -.989E+02 0.458E+01 -.400E+01 0.565E+01 0.249E-04 -.295E-04 0.181E-04
0.113E+03 0.277E+00 -.450E+02 -.121E+03 -.215E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 -.506E-05 -.201E-04 0.267E-04
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0.901E+01 -.628E+02 -.273E+02 -.907E+01 0.653E+02 0.292E+02 0.574E-01 -.245E+01 -.189E+01 0.405E-04 -.381E-04 -.470E-06
-.109E+02 0.409E+02 -.877E+01 0.124E+02 -.430E+02 0.104E+02 -.149E+01 0.210E+01 -.161E+01 -.803E-04 0.513E-04 -.175E-04
-.550E+01 0.232E+02 0.574E+02 0.561E+01 -.240E+02 -.604E+02 -.150E+00 0.728E+00 0.299E+01 -.319E-04 0.397E-04 0.475E-04
0.267E+02 0.601E+02 -.173E+01 -.287E+02 -.622E+02 0.476E+00 0.194E+01 0.205E+01 0.126E+01 0.249E-04 0.372E-04 0.932E-05
-.157E+02 0.442E+02 -.322E+02 0.181E+02 -.456E+02 0.335E+02 -.247E+01 0.146E+01 -.123E+01 -.443E-04 0.480E-04 -.365E-04
0.866E+02 -.192E+02 -.263E+02 -.933E+02 0.214E+02 0.252E+02 0.674E+01 -.225E+01 0.113E+01 0.850E-04 -.202E-04 0.675E-05
-.181E+02 -.433E+02 -.789E+02 0.214E+02 0.475E+02 0.837E+02 -.338E+01 -.421E+01 -.472E+01 -.322E-04 -.347E-04 -.709E-04
-.404E+02 -.373E+02 0.692E+02 0.454E+02 0.393E+02 -.740E+02 -.506E+01 -.204E+01 0.469E+01 -.968E-04 -.215E-04 0.461E-04
0.438E+01 -.545E+02 -.595E+02 -.338E+01 0.577E+02 0.658E+02 -.111E+01 -.317E+01 -.637E+01 -.619E-04 -.448E-04 -.836E-04
-.212E+02 -.107E+02 -.860E+02 0.206E+02 0.108E+02 0.912E+02 0.589E+00 -.854E-01 -.523E+01 -.109E-04 0.166E-04 -.353E-05
-.947E+02 0.160E+02 -.774E+01 0.996E+02 -.178E+02 0.690E+01 -.491E+01 0.183E+01 0.847E+00 -.175E-04 0.166E-04 -.814E-05
-.377E+02 -.627E+02 0.754E+02 0.407E+02 0.695E+02 -.783E+02 -.303E+01 -.683E+01 0.293E+01 -.707E-04 -.131E-03 0.329E-04
0.129E+02 -.515E+01 -.830E+02 -.129E+02 0.419E+01 0.884E+02 0.974E-01 0.100E+01 -.531E+01 -.298E-04 0.204E-04 0.266E-05
0.358E+02 0.253E+02 0.249E+01 -.389E+02 -.291E+02 -.481E+01 0.313E+01 0.381E+01 0.238E+01 -.553E-04 0.238E-04 -.274E-04
0.389E+02 -.673E+02 -.108E+02 -.410E+02 0.719E+02 0.993E+01 0.218E+01 -.474E+01 0.865E+00 -.282E-04 -.534E-05 -.102E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 -.713E-05 -.487E-04 0.188E-04
0.378E+01 -.359E+02 -.736E+02 -.355E+01 0.364E+02 0.789E+02 -.227E+00 -.559E+00 -.532E+01 -.915E-05 -.206E-04 0.688E-05
0.616E+02 -.156E+02 -.392E+00 -.663E+02 0.133E+02 -.713E+00 0.474E+01 0.232E+01 0.110E+01 0.464E-05 -.162E-04 0.999E-05
-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.125E-04 -.444E-04 -.211E-05
-.377E+02 -.904E+02 -.711E+02 0.380E+02 0.965E+02 0.769E+02 -.333E+00 -.605E+01 -.570E+01 -.152E-04 -.910E-05 0.298E-04
-.475E+02 0.152E+02 0.515E+02 0.482E+02 -.154E+02 -.545E+02 -.725E+00 0.156E+00 0.299E+01 0.373E-04 0.504E-04 -.258E-04
-.722E+02 0.257E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.837E+00 -.171E+01 0.420E-04 0.772E-05 0.158E-04
0.365E+02 0.451E+02 0.251E+00 -.392E+02 -.465E+02 0.739E+00 0.263E+01 0.134E+01 -.986E+00 -.106E-03 0.116E-04 0.188E-04
0.599E+01 0.212E+01 0.532E+02 -.654E+01 -.313E+00 -.557E+02 0.542E+00 -.179E+01 0.249E+01 -.609E-04 0.747E-04 -.369E-04
0.351E+02 -.180E+01 -.293E+02 -.374E+02 0.380E+01 0.295E+02 0.231E+01 -.201E+01 -.208E+00 -.405E-04 0.251E-04 0.172E-04
0.175E+02 0.580E+02 -.255E+02 -.186E+02 -.609E+02 0.258E+02 0.109E+01 0.286E+01 -.401E+00 -.254E-04 0.214E-05 0.282E-04
-.290E+02 -.579E+02 -.558E+02 0.303E+02 0.650E+02 0.576E+02 -.130E+01 -.693E+01 -.171E+01 -.121E-04 -.218E-04 0.682E-05
-.766E+02 0.578E+02 -.454E+02 0.824E+02 -.621E+02 0.469E+02 -.572E+01 0.421E+01 -.152E+01 -.239E-04 0.300E-04 0.158E-05
-.708E+02 0.119E+02 0.648E+02 0.760E+02 -.104E+02 -.696E+02 -.514E+01 -.154E+01 0.475E+01 0.140E-03 0.569E-04 -.112E-03
-.356E+02 0.834E+02 -.328E+02 0.375E+02 -.888E+02 0.371E+02 -.194E+01 0.536E+01 -.429E+01 0.519E-04 -.122E-03 0.117E-03
-----------------------------------------------------------------------------------------------
0.381E+02 -.580E+02 -.322E+02 -.121E-12 -.213E-12 -.469E-12 -.382E+02 0.580E+02 0.322E+02 -.517E-03 0.732E-03 0.157E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38875 10.54565 4.83781 0.000900 -0.000866 -0.006305
7.94689 7.94171 4.10597 0.003174 -0.003803 0.004090
4.04138 9.12026 3.35719 0.004978 0.001834 -0.000769
19.42649 12.77468 7.35090 0.041397 0.010383 0.007507
16.55008 11.62394 7.39906 0.003992 0.026396 0.013882
17.92003 15.51355 7.34996 -0.002810 0.000760 0.000495
8.00638 9.80543 4.21135 -0.020329 -0.006804 -0.019535
4.98796 10.71437 3.62310 -0.000667 0.001322 0.000848
10.74881 10.79026 5.35213 -0.016583 -0.005480 0.002091
13.41139 9.49444 5.35043 -0.013981 0.005421 -0.058120
11.17903 8.44644 7.22041 -0.001246 -0.005904 0.002308
18.24693 11.49937 6.64087 0.013330 -0.016879 0.039812
19.34788 14.50601 6.67815 0.015136 0.005271 -0.003202
19.14286 8.44158 6.57874 0.012130 0.009201 0.037607
17.19660 6.41252 5.52277 -0.009663 0.042084 0.043501
17.03934 7.33090 8.44515 0.089346 0.049138 0.112597
8.38376 10.46507 2.74303 0.009802 -0.013718 -0.000455
9.20377 10.21209 5.27535 0.021054 0.017086 0.017636
5.72152 11.23289 2.20903 -0.008754 0.007378 -0.009753
3.92717 11.93585 4.02855 -0.006356 -0.003730 0.007928
18.15460 11.66278 4.99553 -0.018736 0.014936 0.025693
18.82685 9.99952 6.99746 0.026161 0.012833 -0.007431
19.21710 14.28874 5.02139 0.001422 0.002666 0.001687
20.77642 15.33255 6.91306 0.006605 0.004097 -0.018941
11.78666 9.52901 5.97750 0.000755 0.001870 -0.026319
10.30587 9.20326 8.50081 0.008064 0.005261 0.009859
14.03662 11.10385 5.41678 -0.066158 0.003775 -0.025585
17.78357 7.39867 6.85199 -0.021758 -0.029341 -0.053602
18.10237 7.70792 9.74992 -0.230697 -0.049829 -0.134284
18.24366 5.15903 4.96122 0.060517 -0.064746 0.007234
6.04014 9.97330 5.71476 0.000554 0.002632 0.000408
6.62428 11.56242 5.19997 0.000272 -0.001040 -0.003384
7.61928 10.86972 2.28211 -0.005979 0.001326 -0.005448
7.79224 7.48132 5.09326 -0.004178 -0.003574 0.002850
8.89853 7.56077 3.70477 -0.002838 -0.001932 -0.000061
7.14365 7.60032 3.43535 -0.002124 0.000363 -0.001163
3.24605 9.24527 2.60647 -0.001204 -0.000123 -0.001752
3.57507 8.76626 4.29015 -0.000782 0.000723 -0.000576
4.71316 8.32392 3.00290 -0.003233 -0.005610 -0.000657
5.16608 11.69447 1.56085 0.001061 -0.003193 0.008142
3.07544 11.68900 4.41940 0.004926 -0.007299 0.001151
11.24096 11.18933 4.00469 -0.006674 -0.000761 -0.004422
10.71611 11.96677 6.26840 -0.001117 0.000177 0.004620
14.14597 8.46005 6.14839 0.001784 0.027007 -0.018484
13.48633 9.14181 3.90173 -0.032585 -0.056363 -0.009618
10.23670 7.46396 6.61440 -0.012923 -0.015797 0.002940
12.36547 7.76244 7.80666 -0.002436 -0.000262 0.001272
9.35796 9.53343 8.33491 -0.006865 0.001067 0.000419
10.78656 9.81240 9.15962 -0.010094 -0.004696 -0.006628
14.76300 11.38542 4.76030 -0.011518 -0.019542 -0.049404
14.20361 11.54153 6.32040 -0.110033 0.027220 -0.051922
19.29516 12.80161 8.44644 0.024364 0.006239 -0.004104
20.44704 12.39912 7.16478 0.059094 0.023990 0.006843
18.53138 12.50498 4.66227 -0.016560 -0.007959 0.006167
16.54196 11.42785 8.47990 0.070134 0.040854 0.052581
15.91830 10.86400 6.92008 0.020829 -0.030948 0.060008
16.09809 12.61334 7.21526 0.030377 -0.055199 0.040061
17.89688 16.52190 6.90864 0.001902 0.002967 0.000224
17.98128 15.62413 8.44412 0.003666 0.002469 -0.002025
16.95772 15.03081 7.12215 0.001595 0.000032 0.000032
19.45883 15.03609 4.45185 0.001483 0.001755 -0.007998
20.78629 16.03242 7.58280 0.004626 0.020319 0.012672
19.48836 8.34175 5.12814 0.002407 -0.002246 -0.012710
20.31846 8.03592 7.40172 0.004875 -0.004005 -0.003947
15.94333 5.77504 6.01680 -0.006086 -0.003849 0.003236
16.95098 7.27090 4.33127 -0.002854 0.011252 -0.015509
15.92500 8.31997 8.54541 0.003574 -0.014020 -0.001751
16.52674 5.94240 8.62460 -0.005373 -0.013424 -0.005485
18.29422 8.67733 9.97669 0.027851 0.108505 0.027867
18.90755 7.12602 9.94956 0.129617 -0.081741 0.032594
18.98409 5.38152 4.29873 -0.026589 -0.007622 0.016143
18.53134 4.40269 5.58078 -0.023973 0.041694 -0.043651
-----------------------------------------------------------------------------------
total drift: -0.021741 -0.008508 0.010298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4226639280 eV
energy without entropy= -383.4727069012 energy(sigma->0) = -383.43934492
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.181
5 0.673 1.510 0.017 2.200
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.318 1.948
9 0.678 0.961 0.266 1.904
10 0.679 0.985 0.239 1.903
11 0.679 0.982 0.235 1.897
12 0.666 0.964 0.338 1.968
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.236 1.896
16 0.679 0.978 0.236 1.893
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.967 2.233 0.014 3.214
28 0.975 2.195 0.006 3.176
29 0.961 2.243 0.014 3.218
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 707.753
User time (sec): 634.292
System time (sec): 73.461
Elapsed time (sec): 709.323
Maximum memory used (kb): 1304880.
Average memory used (kb): N/A
Minor page faults: 408610
Major page faults: 0
Voluntary context switches: 13558