iterations/neb0_image06_iter3_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 22:53:40
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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.267 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.548 0.581 0.488- 55 1.09 56 1.10 57 1.11 12 1.86
6 0.595 0.776 0.486- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.450 0.475 0.361- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.375 0.422 0.485- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.605 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.636 0.422 0.434- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.73 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.151- 40 0.97 8 1.68
20 0.133 0.596 0.272- 41 0.97 8 1.67
21 0.603 0.583 0.328- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.65 12 1.65
23 0.638 0.715 0.331- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.396 0.476 0.402- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72
27 0.471 0.554 0.367- 51 1.02 50 1.02 10 1.72
28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76
29 0.601 0.386 0.646- 70 1.02 69 1.02 16 1.73
30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.72
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.256 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.422 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.314 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.477 0.577 0.427- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.474- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.548 0.571 0.559- 5 1.09
56 0.527 0.544 0.456- 5 1.10
57 0.534 0.631 0.476- 5 1.11
58 0.594 0.827 0.457- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.502- 24 0.97
63 0.647 0.417 0.338- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.563 0.364 0.285- 15 1.49
67 0.528 0.416 0.565- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.283- 30 1.02
72 0.615 0.221 0.368- 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)
0.215425280 0.526804240 0.326590850
0.267396090 0.396641790 0.277733800
0.137191720 0.455592730 0.227839430
0.644773600 0.638986630 0.486075110
0.548491090 0.581248450 0.487793590
0.594826460 0.776112210 0.485952790
0.269372880 0.489830970 0.284761090
0.168726790 0.535308410 0.245604630
0.360837210 0.539003770 0.360832770
0.449825200 0.474579280 0.361385860
0.375145960 0.421968840 0.485324030
0.605311250 0.575187260 0.438355510
0.642419270 0.725656470 0.441256630
0.635552770 0.422485930 0.434485510
0.570746520 0.321006580 0.364106940
0.565451730 0.367032230 0.558775890
0.281982450 0.523019530 0.186988890
0.309325730 0.510115180 0.355740780
0.193230600 0.561133230 0.151320710
0.133377140 0.596456240 0.272473350
0.602962310 0.583426910 0.328491250
0.624958820 0.500472010 0.462466820
0.638091880 0.714891090 0.330771270
0.690016140 0.766996590 0.456922600
0.395603780 0.476107380 0.402428710
0.346070630 0.459724090 0.570639940
0.471494720 0.554139170 0.367240550
0.590282390 0.370434540 0.452921230
0.600873750 0.385843180 0.646213120
0.605706540 0.258493910 0.326903960
0.203816540 0.498204040 0.385083460
0.223252480 0.577632810 0.350784200
0.256420930 0.543030050 0.156254080
0.262243140 0.373691840 0.343608700
0.299123660 0.377648160 0.250947580
0.240623590 0.379537990 0.233033200
0.110676070 0.461761010 0.177792250
0.121663870 0.437830150 0.290019360
0.159607490 0.415791640 0.204217230
0.174751700 0.584222300 0.108092670
0.105007970 0.584106160 0.298564080
0.377209130 0.558999670 0.270906480
0.359685660 0.597881140 0.421883600
0.474034940 0.422186980 0.414222630
0.452126160 0.457233440 0.264822800
0.343695620 0.372744260 0.444982430
0.414651770 0.387672270 0.524548000
0.314445930 0.476208150 0.559715280
0.362073950 0.490104950 0.614656550
0.494844160 0.569257590 0.321745110
0.477477350 0.576505070 0.427242440
0.640624860 0.640547180 0.559183030
0.678827600 0.620205380 0.473652400
0.615314320 0.625836200 0.306711300
0.548408060 0.571401600 0.559433710
0.526603180 0.544328740 0.455882680
0.533782320 0.631329730 0.476424660
0.594073010 0.826531760 0.456584570
0.596885160 0.781622580 0.558899540
0.562755360 0.751935490 0.470762160
0.646131300 0.752294220 0.292827120
0.690372310 0.802052990 0.501532660
0.647133450 0.417495870 0.337832510
0.674770540 0.402177070 0.489369800
0.528925770 0.289143750 0.397062410
0.562532050 0.364026520 0.284588130
0.528423340 0.416443790 0.565439690
0.548382870 0.297653400 0.570933730
0.607369770 0.434423270 0.661122050
0.627820080 0.356688130 0.659258660
0.630353530 0.269517180 0.282659940
0.615286170 0.220699630 0.368127630
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)
0.21542528 0.52680424 0.32659085
0.26739609 0.39664179 0.27773380
0.13719172 0.45559273 0.22783943
0.64477360 0.63898663 0.48607511
0.54849109 0.58124845 0.48779359
0.59482646 0.77611221 0.48595279
0.26937288 0.48983097 0.28476109
0.16872679 0.53530841 0.24560463
0.36083721 0.53900377 0.36083277
0.44982520 0.47457928 0.36138586
0.37514596 0.42196884 0.48532403
0.60531125 0.57518726 0.43835551
0.64241927 0.72565647 0.44125663
0.63555277 0.42248593 0.43448551
0.57074652 0.32100658 0.36410694
0.56545173 0.36703223 0.55877589
0.28198245 0.52301953 0.18698889
0.30932573 0.51011518 0.35574078
0.19323060 0.56113323 0.15132071
0.13337714 0.59645624 0.27247335
0.60296231 0.58342691 0.32849125
0.62495882 0.50047201 0.46246682
0.63809188 0.71489109 0.33077127
0.69001614 0.76699659 0.45692260
0.39560378 0.47610738 0.40242871
0.34607063 0.45972409 0.57063994
0.47149472 0.55413917 0.36724055
0.59028239 0.37043454 0.45292123
0.60087375 0.38584318 0.64621312
0.60570654 0.25849391 0.32690396
0.20381654 0.49820404 0.38508346
0.22325248 0.57763281 0.35078420
0.25642093 0.54303005 0.15625408
0.26224314 0.37369184 0.34360870
0.29912366 0.37764816 0.25094758
0.24062359 0.37953799 0.23303320
0.11067607 0.46176101 0.17779225
0.12166387 0.43783015 0.29001936
0.15960749 0.41579164 0.20421723
0.17475170 0.58422230 0.10809267
0.10500797 0.58410616 0.29856408
0.37720913 0.55899967 0.27090648
0.35968566 0.59788114 0.42188360
0.47403494 0.42218698 0.41422263
0.45212616 0.45723344 0.26482280
0.34369562 0.37274426 0.44498243
0.41465177 0.38767227 0.52454800
0.31444593 0.47620815 0.55971528
0.36207395 0.49010495 0.61465655
0.49484416 0.56925759 0.32174511
0.47747735 0.57650507 0.42724244
0.64062486 0.64054718 0.55918303
0.67882760 0.62020538 0.47365240
0.61531432 0.62583620 0.30671130
0.54840806 0.57140160 0.55943371
0.52660318 0.54432874 0.45588268
0.53378232 0.63132973 0.47642466
0.59407301 0.82653176 0.45658457
0.59688516 0.78162258 0.55889954
0.56275536 0.75193549 0.47076216
0.64613130 0.75229422 0.29282712
0.69037231 0.80205299 0.50153266
0.64713345 0.41749587 0.33783251
0.67477054 0.40217707 0.48936980
0.52892577 0.28914375 0.39706241
0.56253205 0.36402652 0.28458813
0.52842334 0.41644379 0.56543969
0.54838287 0.29765340 0.57093373
0.60736977 0.43442327 0.66112205
0.62782008 0.35668813 0.65925866
0.63035353 0.26951718 0.28265994
0.61528617 0.22069963 0.36812763
position of ions in cartesian coordinates (Angst):
6.46275840 10.53608480 4.89886275
8.02188270 7.93283580 4.16600700
4.11575160 9.11185460 3.41759145
19.34320800 12.77973260 7.29112665
16.45473270 11.62496900 7.31690385
17.84479380 15.52224420 7.28929185
8.08118640 9.79661940 4.27141635
5.06180370 10.70616820 3.68406945
10.82511630 10.78007540 5.41249155
13.49475600 9.49158560 5.42078790
11.25437880 8.43937680 7.27986045
18.15933750 11.50374520 6.57533265
19.27257810 14.51312940 6.61884945
19.06658310 8.44971860 6.51728265
17.12239560 6.42013160 5.46160410
16.96355190 7.34064460 8.38163835
8.45947350 10.46039060 2.80483335
9.27977190 10.20230360 5.33611170
5.79691800 11.22266460 2.26981065
4.00131420 11.92912480 4.08710025
18.08886930 11.66853820 4.92736875
18.74876460 10.00944020 6.93700230
19.14275640 14.29782180 4.96156905
20.70048420 15.33993180 6.85383900
11.86811340 9.52214760 6.03643065
10.38211890 9.19448180 8.55959910
14.14484160 11.08278340 5.50860825
17.70847170 7.40869080 6.79381845
18.02621250 7.71686360 9.69319680
18.17119620 5.16987820 4.90355940
6.11449620 9.96408080 5.77625190
6.69757440 11.55265620 5.26176300
7.69262790 10.86060100 2.34381120
7.86729420 7.47383680 5.15413050
8.97370980 7.55296320 3.76421370
7.21870770 7.59075980 3.49549800
3.32028210 9.23522020 2.66688375
3.64991610 8.75660300 4.35029040
4.78822470 8.31583280 3.06325845
5.24255100 11.68444600 1.62139005
3.15023910 11.68212320 4.47846120
11.31627390 11.17999340 4.06359720
10.79056980 11.95762280 6.32825400
14.22104820 8.44373960 6.21333945
13.56378480 9.14466880 3.97234200
10.31086860 7.45488520 6.67473645
12.43955310 7.75344540 7.86822000
9.43337790 9.52416300 8.39572920
10.86221850 9.80209900 9.21984825
14.84532480 11.38515180 4.82617665
14.32432050 11.53010140 6.40863660
19.21874580 12.81094360 8.38774545
20.36482800 12.40410760 7.10478600
18.45942960 12.51672400 4.60066950
16.45224180 11.42803200 8.39150565
15.79809540 10.88657480 6.83824020
16.01346960 12.62659460 7.14636990
17.82219030 16.53063520 6.84876855
17.90655480 15.63245160 8.38349310
16.88266080 15.03870980 7.06143240
19.38393900 15.04588440 4.39240680
20.71116930 16.04105980 7.52298990
19.41400350 8.34991740 5.06748765
20.24311620 8.04354140 7.34054700
15.86777310 5.78287500 5.95593615
16.87596150 7.28053040 4.26882195
15.85270020 8.32887580 8.48159535
16.45148610 5.95306800 8.56400595
18.22109310 8.68846540 9.91683075
18.83460240 7.13376260 9.88887990
18.91060590 5.39034360 4.23989910
18.45858510 4.41399260 5.52191445
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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 2389
Maximum index for augmentation-charges 1424 (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) : 0.1450908E+04 (-0.4422074E+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 = 14855.48436170
-Hartree energ DENC = -20372.19291193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25142905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00800333
eigenvalues EBANDS = -1102.47706739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.90776028 eV
energy without entropy = 1450.91576360 energy(sigma->0) = 1450.91042805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223034E+04 (-0.1147111E+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 = 14855.48436170
-Hartree energ DENC = -20372.19291193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25142905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05518426
eigenvalues EBANDS = -2325.57422993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.87378533 eV
energy without entropy = 227.81860107 energy(sigma->0) = 227.85539057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5929896E+03 (-0.5896973E+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 = 14855.48436170
-Hartree energ DENC = -20372.19291193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25142905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03189755
eigenvalues EBANDS = -2918.54053803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.11580948 eV
energy without entropy = -365.14770703 energy(sigma->0) = -365.12644200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6791852E+02 (-0.6766150E+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 = 14855.48436170
-Hartree energ DENC = -20372.19291193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25142905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03966317
eigenvalues EBANDS = -2986.46682421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.03433004 eV
energy without entropy = -433.07399321 energy(sigma->0) = -433.04755110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1484457E+01 (-0.1482056E+01)
number of electron 184.0000043 magnetization
augmentation part 8.2859682 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -20372.19291193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25142905
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03997596
eigenvalues EBANDS = -2987.95159406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.51878710 eV
energy without entropy = -434.55876307 energy(sigma->0) = -434.53211242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4575504E+02 (-0.1480960E+02)
number of electron 184.0000029 magnetization
augmentation part 6.3903729 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -20800.07764668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47580238
PAW double counting = 10123.71201200 -9978.21950414
entropy T*S EENTRO = 0.05272623
eigenvalues EBANDS = -2534.43320058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76374350 eV
energy without entropy = -388.81646974 energy(sigma->0) = -388.78131891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3430789E+01 (-0.1336218E+01)
number of electron 184.0000030 magnetization
augmentation part 6.0999989 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
1.2854 1.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -20942.81529422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.62164225
PAW double counting = 15018.69524001 -14873.92210692
entropy T*S EENTRO = 0.03790335
eigenvalues EBANDS = -2395.67640610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.33295434 eV
energy without entropy = -385.37085769 energy(sigma->0) = -385.34558879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1442810E+01 (-0.2539023E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1957009 magnetization
Broyden mixing:
rms(total) = 0.43739E+00 rms(broyden)= 0.43731E+00
rms(prec ) = 0.45654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.2469 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21016.55629672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58621307
PAW double counting = 17239.79152385 -17095.23184898
entropy T*S EENTRO = 0.04084591
eigenvalues EBANDS = -2324.24664918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89014476 eV
energy without entropy = -383.93099067 energy(sigma->0) = -383.90376006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5382428E+00 (-0.1248383E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1683528 magnetization
Broyden mixing:
rms(total) = 0.13387E+00 rms(broyden)= 0.13372E+00
rms(prec ) = 0.15271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3232
2.2762 1.1372 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21098.03768774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67722414
PAW double counting = 18907.26068055 -18763.00587866
entropy T*S EENTRO = 0.02850951
eigenvalues EBANDS = -2246.00081710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35190199 eV
energy without entropy = -383.38041151 energy(sigma->0) = -383.36140516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9502256E-01 (-0.1733524E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1606360 magnetization
Broyden mixing:
rms(total) = 0.89417E-01 rms(broyden)= 0.89333E-01
rms(prec ) = 0.10616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
2.2975 1.1689 0.9772 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21116.84661190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17622150
PAW double counting = 18988.58950607 -18844.30701864
entropy T*S EENTRO = 0.05024014
eigenvalues EBANDS = -2227.64528389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25687943 eV
energy without entropy = -383.30711958 energy(sigma->0) = -383.27362615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2039743E-01 (-0.1082919E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1560472 magnetization
Broyden mixing:
rms(total) = 0.80909E-01 rms(broyden)= 0.80704E-01
rms(prec ) = 0.95961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1997
2.2114 1.5385 1.0388 1.0388 0.6854 0.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21130.11390191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45928081
PAW double counting = 19019.11298639 -18874.79584812
entropy T*S EENTRO = 0.05162233
eigenvalues EBANDS = -2214.67668878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23648200 eV
energy without entropy = -383.28810433 energy(sigma->0) = -383.25368944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2251771E-01 (-0.6299441E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1542926 magnetization
Broyden mixing:
rms(total) = 0.52591E-01 rms(broyden)= 0.52389E-01
rms(prec ) = 0.67557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.1010 2.1010 1.0829 1.0829 0.7493 0.7493 0.5689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21141.78155539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64835519
PAW double counting = 19001.38698961 -18857.02949967
entropy T*S EENTRO = 0.04889284
eigenvalues EBANDS = -2203.21321416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21396429 eV
energy without entropy = -383.26285713 energy(sigma->0) = -383.23026190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1409299E-01 (-0.3951681E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1537775 magnetization
Broyden mixing:
rms(total) = 0.38565E-01 rms(broyden)= 0.38490E-01
rms(prec ) = 0.50525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.4581 2.4581 1.1080 1.1080 0.9748 0.6440 0.5553 0.5553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21157.70844131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90692775
PAW double counting = 18993.82663675 -18849.42801699
entropy T*S EENTRO = 0.05145040
eigenvalues EBANDS = -2187.57449519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19987129 eV
energy without entropy = -383.25132170 energy(sigma->0) = -383.21702143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7088789E-02 (-0.2728883E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1508861 magnetization
Broyden mixing:
rms(total) = 0.36164E-01 rms(broyden)= 0.36079E-01
rms(prec ) = 0.44605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
2.6423 2.6423 1.1079 1.1079 1.0055 0.7018 0.7018 0.4347 0.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21174.28894808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17096903
PAW double counting = 18982.84521113 -18838.41463765
entropy T*S EENTRO = 0.05087008
eigenvalues EBANDS = -2171.28231430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19278251 eV
energy without entropy = -383.24365259 energy(sigma->0) = -383.20973920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2737853E-02 (-0.3288821E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1517434 magnetization
Broyden mixing:
rms(total) = 0.51208E-01 rms(broyden)= 0.51039E-01
rms(prec ) = 0.58497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
3.1788 2.5139 1.0624 1.0621 1.0621 0.8576 0.8576 0.5029 0.5029 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21181.07459902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24919275
PAW double counting = 18968.59865936 -18824.15436714
entropy T*S EENTRO = 0.05398882
eigenvalues EBANDS = -2164.59446242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19552036 eV
energy without entropy = -383.24950918 energy(sigma->0) = -383.21351663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1223904E-02 (-0.1282374E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1495477 magnetization
Broyden mixing:
rms(total) = 0.28334E-01 rms(broyden)= 0.28245E-01
rms(prec ) = 0.33782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
3.4193 2.5215 1.2764 1.2764 0.9632 0.9632 0.8273 0.8273 0.4606 0.4606
0.3572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21189.47186868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34857873
PAW double counting = 18953.65488593 -18809.20173176
entropy T*S EENTRO = 0.05106966
eigenvalues EBANDS = -2156.30374543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19674426 eV
energy without entropy = -383.24781393 energy(sigma->0) = -383.21376748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1236930E-01 (-0.1709076E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1482271 magnetization
Broyden mixing:
rms(total) = 0.28301E-01 rms(broyden)= 0.28210E-01
rms(prec ) = 0.31843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
3.8795 2.5009 1.7938 1.2654 1.0157 1.0157 0.8270 0.8270 0.4696 0.4696
0.4842 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21198.05254672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40567182
PAW double counting = 18937.40037709 -18792.94568314
entropy T*S EENTRO = 0.05016445
eigenvalues EBANDS = -2147.79316435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20911356 eV
energy without entropy = -383.25927801 energy(sigma->0) = -383.22583505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7187311E-02 (-0.3966864E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1479723 magnetization
Broyden mixing:
rms(total) = 0.22227E-01 rms(broyden)= 0.22166E-01
rms(prec ) = 0.24763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
4.4575 2.4842 2.1639 1.2146 1.0201 1.0201 0.7889 0.7051 0.7051 0.6188
0.4624 0.4624 0.3707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21203.94552618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44207763
PAW double counting = 18929.17763355 -18784.72093958
entropy T*S EENTRO = 0.05092272
eigenvalues EBANDS = -2141.94653631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21630088 eV
energy without entropy = -383.26722360 energy(sigma->0) = -383.23327512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4426514E-02 (-0.1776130E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1481412 magnetization
Broyden mixing:
rms(total) = 0.97174E-02 rms(broyden)= 0.96877E-02
rms(prec ) = 0.11320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
4.9582 2.4890 2.4890 1.0719 1.0719 1.1074 0.9744 0.9744 0.7722 0.7722
0.4793 0.4793 0.4469 0.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21207.04056704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45520629
PAW double counting = 18927.10882449 -18782.65035836
entropy T*S EENTRO = 0.05022119
eigenvalues EBANDS = -2138.87012124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22072739 eV
energy without entropy = -383.27094857 energy(sigma->0) = -383.23746778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6711018E-02 (-0.5351074E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1483237 magnetization
Broyden mixing:
rms(total) = 0.10745E-01 rms(broyden)= 0.10743E-01
rms(prec ) = 0.12263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
5.4812 2.5773 2.4989 1.2714 1.2170 1.2170 0.9696 0.9696 0.7488 0.7488
0.7584 0.4753 0.4753 0.5178 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21209.13807286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45719649
PAW double counting = 18931.80598764 -18787.34724113
entropy T*S EENTRO = 0.05008613
eigenvalues EBANDS = -2136.78146198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22743841 eV
energy without entropy = -383.27752454 energy(sigma->0) = -383.24413378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6440471E-02 (-0.1133520E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1482271 magnetization
Broyden mixing:
rms(total) = 0.88594E-02 rms(broyden)= 0.88099E-02
rms(prec ) = 0.97624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
6.3081 2.9489 2.3729 1.3876 1.3876 1.3547 1.0385 1.0385 0.7668 0.7668
0.8506 0.8506 0.4733 0.4733 0.5050 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21210.62453931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45408252
PAW double counting = 18936.83000439 -18792.37031045
entropy T*S EENTRO = 0.05025992
eigenvalues EBANDS = -2135.29944324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23387888 eV
energy without entropy = -383.28413880 energy(sigma->0) = -383.25063218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4783716E-02 (-0.4858530E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1483363 magnetization
Broyden mixing:
rms(total) = 0.29666E-02 rms(broyden)= 0.29480E-02
rms(prec ) = 0.35198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
6.8512 3.1633 2.1600 2.1600 1.2801 1.2801 1.0645 1.0645 0.7784 0.7784
0.8676 0.8676 0.4736 0.4736 0.5852 0.5411 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21211.59954183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44647106
PAW double counting = 18937.52402529 -18793.06356736
entropy T*S EENTRO = 0.05028724
eigenvalues EBANDS = -2134.32240428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23866259 eV
energy without entropy = -383.28894983 energy(sigma->0) = -383.25542501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3192562E-02 (-0.2125623E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1481097 magnetization
Broyden mixing:
rms(total) = 0.19371E-02 rms(broyden)= 0.19344E-02
rms(prec ) = 0.22983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
7.1992 3.7578 2.3678 2.3678 1.1176 1.1176 1.1669 1.1669 0.9765 0.9765
0.7749 0.7749 0.7913 0.7913 0.4735 0.4735 0.5193 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.07004994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44363983
PAW double counting = 18939.99526837 -18795.53480289
entropy T*S EENTRO = 0.05029676
eigenvalues EBANDS = -2133.85227457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24185516 eV
energy without entropy = -383.29215191 energy(sigma->0) = -383.25862074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2256177E-02 (-0.1468897E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1480922 magnetization
Broyden mixing:
rms(total) = 0.19507E-02 rms(broyden)= 0.19422E-02
rms(prec ) = 0.21774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
7.5251 3.8552 2.3932 2.3932 1.3266 1.3266 1.0904 1.0904 1.0565 0.9802
0.9802 0.7789 0.7789 0.6742 0.6742 0.4735 0.4735 0.5124 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.30524379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43999118
PAW double counting = 18942.69247264 -18798.23251197
entropy T*S EENTRO = 0.05044217
eigenvalues EBANDS = -2133.61532885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24411133 eV
energy without entropy = -383.29455351 energy(sigma->0) = -383.26092539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7334966E-03 (-0.3613855E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1480918 magnetization
Broyden mixing:
rms(total) = 0.23584E-02 rms(broyden)= 0.23569E-02
rms(prec ) = 0.26084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
7.5572 3.8956 2.3564 2.3564 1.3222 1.3222 1.1741 1.1741 0.9814 0.9814
0.9601 0.8051 0.8051 0.7455 0.7455 0.6596 0.4735 0.4735 0.5203 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.40309275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43966972
PAW double counting = 18942.17255478 -18797.71256113
entropy T*S EENTRO = 0.05043504
eigenvalues EBANDS = -2133.51791779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24484483 eV
energy without entropy = -383.29527987 energy(sigma->0) = -383.26165651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4658511E-03 (-0.1382863E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1480906 magnetization
Broyden mixing:
rms(total) = 0.16450E-02 rms(broyden)= 0.16431E-02
rms(prec ) = 0.18469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6151
8.2151 4.8437 2.6610 2.6610 2.1497 1.1165 1.1165 1.1357 1.1357 1.1315
0.9370 0.9370 0.7716 0.7716 0.8899 0.8899 0.7088 0.4735 0.4735 0.5177
0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.43839870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43901304
PAW double counting = 18941.02948630 -18796.56951843
entropy T*S EENTRO = 0.05042824
eigenvalues EBANDS = -2133.48238841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24531068 eV
energy without entropy = -383.29573892 energy(sigma->0) = -383.26212009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6721048E-03 (-0.6777648E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1480055 magnetization
Broyden mixing:
rms(total) = 0.10789E-02 rms(broyden)= 0.10728E-02
rms(prec ) = 0.11490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5649
8.2244 4.9394 2.6619 2.6619 2.0362 1.0524 1.0524 1.2478 1.2478 1.0353
1.0353 1.0061 0.7690 0.7690 0.8082 0.8082 0.4735 0.4735 0.6737 0.3804
0.5159 0.5558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.50414428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43802032
PAW double counting = 18940.30859372 -18795.84855843
entropy T*S EENTRO = 0.05032702
eigenvalues EBANDS = -2133.41628842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24598279 eV
energy without entropy = -383.29630980 energy(sigma->0) = -383.26275846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4126185E-04 (-0.3607863E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480052 magnetization
Broyden mixing:
rms(total) = 0.75738E-03 rms(broyden)= 0.75703E-03
rms(prec ) = 0.80625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
8.3008 4.9994 2.6841 2.6841 2.0078 1.0820 1.0820 0.7766 0.7766 1.1944
1.1146 1.1146 0.9860 0.9860 0.7733 0.7733 0.8093 0.8093 0.7009 0.4735
0.4735 0.5177 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.50321883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43779118
PAW double counting = 18940.33745690 -18795.87741536
entropy T*S EENTRO = 0.05033488
eigenvalues EBANDS = -2133.41704010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24602405 eV
energy without entropy = -383.29635893 energy(sigma->0) = -383.26280234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2787352E-04 (-0.1806924E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480368 magnetization
Broyden mixing:
rms(total) = 0.64518E-03 rms(broyden)= 0.64507E-03
rms(prec ) = 0.69987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
8.2857 5.0074 2.6816 2.6816 2.0085 1.1830 1.1830 1.1875 1.1875 1.1821
1.1821 1.0023 1.0023 0.7721 0.7721 0.8598 0.8598 0.9084 0.4735 0.4735
0.3804 0.5175 0.6915 0.6915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.50374240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43763106
PAW double counting = 18940.32781607 -18795.86774248
entropy T*S EENTRO = 0.05033810
eigenvalues EBANDS = -2133.41641956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24605192 eV
energy without entropy = -383.29639002 energy(sigma->0) = -383.26283129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8119631E-04 (-0.2569228E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480344 magnetization
Broyden mixing:
rms(total) = 0.47946E-03 rms(broyden)= 0.47933E-03
rms(prec ) = 0.53270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6054
8.4794 5.6161 3.0866 2.4968 1.9803 1.9803 1.7738 1.0354 1.0354 0.9484
0.9484 1.0266 1.0266 1.0692 1.0692 0.7715 0.7715 0.4735 0.4735 0.3804
0.5175 0.8178 0.8178 0.8350 0.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.51066239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43769607
PAW double counting = 18940.34087311 -18795.88086602
entropy T*S EENTRO = 0.05034071
eigenvalues EBANDS = -2133.40958188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24613312 eV
energy without entropy = -383.29647383 energy(sigma->0) = -383.26291335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1321996E-03 (-0.7221339E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480637 magnetization
Broyden mixing:
rms(total) = 0.48065E-03 rms(broyden)= 0.48005E-03
rms(prec ) = 0.49842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
8.4891 5.7173 3.0901 2.4858 1.9882 1.9882 1.7140 1.0365 1.0365 1.0214
1.0214 1.1534 0.7715 0.7715 0.9537 0.9537 0.9673 0.9673 0.4735 0.4735
0.3804 0.7989 0.7989 0.5175 0.6796 0.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.51914592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43737473
PAW double counting = 18940.28409442 -18795.82406627
entropy T*S EENTRO = 0.05034435
eigenvalues EBANDS = -2133.40093392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24626532 eV
energy without entropy = -383.29660967 energy(sigma->0) = -383.26304677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9660724E-05 (-0.1601679E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480637 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14855.48436170
-Hartree energ DENC = -21212.52373110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43742322
PAW double counting = 18940.30977578 -18795.84973725
entropy T*S EENTRO = 0.05034595
eigenvalues EBANDS = -2133.39641887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24627498 eV
energy without entropy = -383.29662093 energy(sigma->0) = -383.26305696
--------------------------------------------------------------------------------------------------------
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 -57.5794 2 -57.4188 3 -57.9611 4 -57.6562 5 -57.5452
6 -58.0315 7 -93.0628 8 -93.5173 9 -93.0507 10 -92.7881
11 -92.7519 12 -93.1973 13 -93.5860 14 -93.1242 15 -92.8077
16 -92.7677 17 -79.3630 18 -79.7078 19 -80.4251 20 -80.2400
21 -79.5505 22 -79.8097 23 -80.5125 24 -80.3072 25 -71.9694
26 -72.1801 27 -72.2884 28 -71.9141 29 -72.1284 30 -72.2920
31 -41.6940 32 -41.6014 33 -43.4077 34 -41.2131 35 -41.1693
36 -41.2746 37 -41.7594 38 -41.7938 39 -41.7280 40 -44.7501
41 -44.6866 42 -39.7486 43 -39.7283 44 -39.7203 45 -39.7651
46 -39.7008 47 -39.7724 48 -42.8837 49 -42.9039 50 -42.9130
51 -43.0506 52 -41.7722 53 -41.6876 54 -43.5646 55 -41.4751
56 -41.4683 57 -41.5255 58 -41.8280 59 -41.8552 60 -41.8050
61 -44.8316 62 -44.7468 63 -39.9217 64 -39.8171 65 -39.8247
66 -39.8126 67 -39.7233 68 -39.7868 69 -42.8899 70 -42.8966
71 -43.0054 72 -43.0213
E-fermi : -5.1551 XC(G=0): -1.0314 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0741 2.00000
2 -25.0019 2.00000
3 -24.5262 2.00000
4 -24.4458 2.00000
5 -24.1730 2.00000
6 -24.0575 2.00000
7 -23.6601 2.00000
8 -23.5251 2.00000
9 -20.5852 2.00000
10 -20.4908 2.00000
11 -20.3298 2.00000
12 -20.2947 2.00000
13 -19.5491 2.00000
14 -19.5331 2.00000
15 -17.3116 2.00000
16 -17.2221 2.00000
17 -16.8508 2.00000
18 -16.6936 2.00000
19 -16.4517 2.00000
20 -16.2691 2.00000
21 -13.7252 2.00000
22 -13.5888 2.00000
23 -13.3776 2.00000
24 -13.2258 2.00000
25 -12.8182 2.00000
26 -12.7419 2.00000
27 -12.5760 2.00000
28 -12.5072 2.00000
29 -12.2739 2.00000
30 -12.1441 2.00000
31 -11.7053 2.00000
32 -11.6494 2.00000
33 -11.4137 2.00000
34 -11.3919 2.00000
35 -11.2925 2.00000
36 -11.2902 2.00000
37 -10.5631 2.00000
38 -10.5154 2.00000
39 -10.2524 2.00000
40 -10.1712 2.00000
41 -10.0343 2.00000
42 -9.9178 2.00000
43 -9.8679 2.00000
44 -9.7783 2.00000
45 -9.6837 2.00000
46 -9.6487 2.00000
47 -9.5942 2.00000
48 -9.5465 2.00000
49 -9.4387 2.00000
50 -9.4013 2.00000
51 -9.3041 2.00000
52 -9.2135 2.00000
53 -9.1695 2.00000
54 -9.0918 2.00000
55 -9.0650 2.00000
56 -8.9283 2.00000
57 -8.8214 2.00000
58 -8.7013 2.00000
59 -8.6356 2.00000
60 -8.6273 2.00000
61 -8.4715 2.00000
62 -8.4477 2.00000
63 -8.2165 2.00000
64 -8.1576 2.00000
65 -8.1112 2.00000
66 -8.0614 2.00000
67 -7.9201 2.00000
68 -7.9112 2.00000
69 -7.8661 2.00000
70 -7.7841 2.00000
71 -7.5355 2.00000
72 -7.4552 2.00000
73 -7.4422 2.00000
74 -7.3442 2.00000
75 -7.1966 2.00000
76 -7.1189 2.00000
77 -7.0454 2.00000
78 -7.0305 2.00000
79 -6.8835 2.00000
80 -6.8467 2.00000
81 -6.7890 2.00000
82 -6.7247 2.00000
83 -6.7179 2.00000
84 -6.5591 2.00000
85 -6.1137 2.00000
86 -6.0423 2.00000
87 -5.9446 2.00000
88 -5.8856 2.00000
89 -5.3682 2.06129
90 -5.3544 2.04945
91 -5.3230 1.99878
92 -5.2872 1.89048
93 -0.8347 -0.00000
94 -0.7575 -0.00000
95 -0.3743 -0.00000
96 -0.2865 -0.00000
97 -0.1848 -0.00000
98 -0.1082 -0.00000
99 -0.0416 -0.00000
100 0.0090 -0.00000
101 0.1568 -0.00000
102 0.2609 0.00000
103 0.2853 0.00000
104 0.3457 0.00000
105 0.3830 0.00000
106 0.4110 0.00000
107 0.5272 0.00000
108 0.5506 0.00000
109 0.5814 0.00000
110 0.6157 0.00000
111 0.6633 0.00000
112 0.6707 0.00000
113 0.6881 0.00000
114 0.7090 0.00000
115 0.7454 0.00000
116 0.7757 0.00000
117 0.8099 0.00000
118 0.8235 0.00000
119 0.8469 0.00000
120 0.8641 0.00000
121 0.9104 0.00000
122 0.9206 0.00000
123 0.9475 0.00000
124 1.0564 0.00000
125 1.0679 0.00000
126 1.0769 0.00000
127 1.0951 0.00000
128 1.1239 0.00000
129 1.1527 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 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.239 -3.065 0.102 0.204 -0.040 0.015 0.032 -0.006
-3.065 1.326 -0.077 -0.160 0.038 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4950.00353 4288.97869 5616.48941 689.58777 -458.87414 1314.78535
Hartree 6906.74657 6428.82801 7876.98894 587.78478 -387.76186 1259.99858
E(xc) -723.90611 -724.32857 -724.07111 0.27836 -0.29472 0.03352
Local -13847.57991-12707.17709-15461.50822 -1269.90112 824.72693 -2576.59075
n-local -65.17035 -62.79407 -64.81614 -0.23290 -0.31435 -1.80604
augment 10.92703 10.19079 10.08628 -0.34002 1.46273 -0.02313
Kinetic 2746.90153 2742.66014 2723.46791 -6.79035 21.18762 4.57251
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3149668 -10.8793550 -10.6001749 0.3865101 0.1322201 0.9700381
in kB -1.6582476 -1.9367395 -1.8870400 0.0688064 0.0235378 0.1726859
external PRESSURE = -1.8273424 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.309E+02 -.107E+03 -.996E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 -.236E-03 -.553E-04 -.138E-06
0.598E+02 0.183E+03 0.281E+02 -.595E+02 -.180E+03 -.278E+02 -.302E+00 -.301E+01 -.268E+00 0.889E-04 -.317E-03 -.356E-03
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.248E+00 -.788E-04 -.201E-04 -.548E-04
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0.561E+02 -.685E+02 -.102E+03 -.534E+02 0.676E+02 0.100E+03 -.257E+01 0.114E+01 0.145E+01 -.945E-04 -.625E-04 0.416E-04
0.510E+02 -.153E+03 -.633E+02 -.488E+02 0.151E+03 0.621E+02 -.221E+01 0.165E+01 0.125E+01 -.579E-04 0.207E-04 0.240E-03
0.867E+02 0.550E+02 -.723E+00 -.888E+02 -.568E+02 -.854E+00 0.215E+01 0.181E+01 0.157E+01 -.456E-03 -.355E-03 -.889E-03
0.119E+03 0.230E+02 -.218E+02 -.119E+03 -.259E+02 0.234E+02 0.144E+00 0.287E+01 -.163E+01 -.514E-03 0.350E-03 0.581E-05
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0.487E+02 0.105E+03 0.901E+02 -.505E+02 -.105E+03 -.918E+02 0.175E+01 0.613E+00 0.176E+01 0.105E-02 -.168E-02 -.111E-02
0.681E+02 0.115E+03 -.105E+03 -.695E+02 -.115E+03 0.107E+03 0.159E+01 0.223E+00 -.152E+01 -.802E-03 -.509E-03 -.949E-03
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0.812E+02 -.557E+02 -.103E+03 -.881E+02 0.529E+02 0.121E+03 0.694E+01 0.284E+01 -.177E+02 0.267E-03 0.105E-03 -.104E-02
0.677E+02 -.111E+03 0.243E+03 -.339E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.170E+01 0.242E-03 -.347E-04 -.650E-03
0.237E+03 -.228E+03 -.516E+02 -.221E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.864E+01 -.204E-03 0.861E-03 0.149E-03
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0.421E+01 0.509E+02 -.695E+01 -.444E+01 -.526E+02 0.745E+01 0.142E+00 0.167E+01 -.471E+00 0.961E-03 -.143E-03 -.100E-02
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0.370E+02 -.120E+03 0.781E+02 -.503E+02 0.120E+03 -.826E+02 0.132E+02 -.156E+00 0.424E+01 0.420E-03 0.352E-03 -.632E-03
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0.445E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.109E-03 -.547E-04 0.143E-03
0.978E+01 -.737E+02 -.428E+02 -.865E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.483E-04 0.126E-03 0.676E-04
0.461E+02 -.462E+02 0.775E+02 -.523E+02 0.495E+02 -.815E+02 0.615E+01 -.334E+01 0.394E+01 0.496E-04 -.616E-05 -.134E-03
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0.499E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.204E-04 -.875E-04 -.983E-04
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0.342E+01 0.677E+02 0.277E+02 -.173E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.453E-04 0.306E-04 -.265E-04
0.647E+02 -.602E+02 0.934E+02 -.693E+02 0.642E+02 -.990E+02 0.457E+01 -.401E+01 0.566E+01 0.185E-04 -.648E-05 -.928E-04
0.114E+03 0.285E+00 -.450E+02 -.121E+03 -.216E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 0.341E-03 0.176E-03 -.115E-03
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0.968E+01 -.629E+02 -.273E+02 -.974E+01 0.654E+02 0.292E+02 0.641E-01 -.245E+01 -.189E+01 0.119E-03 0.183E-03 -.451E-04
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0.870E+02 -.191E+02 -.265E+02 -.938E+02 0.214E+02 0.254E+02 0.674E+01 -.224E+01 0.112E+01 -.111E-03 0.502E-04 0.724E-04
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0.890E+01 -.547E+02 -.587E+02 -.806E+01 0.579E+02 0.647E+02 -.120E+01 -.321E+01 -.629E+01 0.668E-04 -.118E-03 -.345E-03
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0.115E+02 -.555E+01 -.842E+02 -.115E+02 0.453E+01 0.898E+02 0.693E-01 0.103E+01 -.539E+01 -.239E-04 0.485E-04 -.203E-03
0.311E+02 0.241E+02 -.134E+00 -.340E+02 -.279E+02 -.210E+01 0.325E+01 0.374E+01 0.241E+01 0.137E-03 0.142E-03 0.417E-04
0.367E+02 -.695E+02 -.119E+02 -.387E+02 0.741E+02 0.112E+02 0.208E+01 -.472E+01 0.777E+00 0.893E-04 -.292E-03 0.499E-04
0.105E+02 -.825E+02 0.140E+02 -.107E+02 0.875E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 -.147E-04 -.150E-03 0.105E-03
0.351E+01 -.361E+02 -.737E+02 -.328E+01 0.366E+02 0.790E+02 -.231E+00 -.557E+00 -.532E+01 -.229E-04 -.717E-05 -.416E-05
0.613E+02 -.161E+02 -.406E+00 -.660E+02 0.138E+02 -.696E+00 0.474E+01 0.232E+01 0.110E+01 0.875E-04 0.350E-04 0.605E-04
-.364E+02 -.893E+02 0.870E+02 0.384E+02 0.956E+02 -.920E+02 -.205E+01 -.627E+01 0.504E+01 -.422E-04 -.198E-03 -.461E-04
-.380E+02 -.905E+02 -.710E+02 0.383E+02 0.966E+02 0.767E+02 -.341E+00 -.605E+01 -.568E+01 0.317E-04 -.348E-03 -.289E-03
-.482E+02 0.154E+02 0.517E+02 0.489E+02 -.155E+02 -.547E+02 -.732E+00 0.157E+00 0.299E+01 -.528E-04 -.218E-03 -.815E-04
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.266E+02 0.209E+02 -.243E+01 0.839E+00 -.171E+01 -.274E-04 -.184E-03 -.146E-03
0.361E+02 0.459E+02 0.604E+00 -.387E+02 -.473E+02 0.378E+00 0.263E+01 0.133E+01 -.984E+00 0.320E-03 -.469E-04 -.175E-03
0.550E+01 0.265E+01 0.538E+02 -.604E+01 -.878E+00 -.562E+02 0.541E+00 -.179E+01 0.248E+01 0.174E-03 -.259E-03 0.718E-04
0.338E+02 -.118E+01 -.303E+02 -.361E+02 0.322E+01 0.305E+02 0.232E+01 -.203E+01 -.206E+00 0.304E-04 -.534E-04 -.103E-03
0.170E+02 0.586E+02 -.257E+02 -.181E+02 -.615E+02 0.261E+02 0.109E+01 0.287E+01 -.409E+00 0.580E-04 -.702E-05 -.231E-03
-.297E+02 -.577E+02 -.559E+02 0.310E+02 0.647E+02 0.576E+02 -.131E+01 -.689E+01 -.167E+01 0.174E-03 0.806E-03 0.143E-03
-.769E+02 0.578E+02 -.452E+02 0.827E+02 -.620E+02 0.467E+02 -.568E+01 0.418E+01 -.147E+01 0.701E-03 -.495E-03 0.278E-04
-.712E+02 0.122E+02 0.651E+02 0.763E+02 -.107E+02 -.698E+02 -.515E+01 -.152E+01 0.477E+01 -.776E-03 -.148E-03 0.689E-03
-.359E+02 0.838E+02 -.328E+02 0.379E+02 -.892E+02 0.371E+02 -.195E+01 0.538E+01 -.430E+01 -.322E-03 0.851E-03 -.623E-03
-----------------------------------------------------------------------------------------------
0.397E+02 -.598E+02 -.315E+02 -.327E-12 -.142E-13 -.568E-13 -.397E+02 0.597E+02 0.315E+02 0.593E-02 -.555E-02 -.176E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46276 10.53608 4.89886 0.003391 0.000652 -0.006539
8.02188 7.93284 4.16601 0.006852 0.002151 0.002852
4.11575 9.11185 3.41759 0.001631 -0.005066 -0.000702
19.34321 12.77973 7.29113 0.018892 0.026602 0.007930
16.45473 11.62497 7.31690 0.131640 0.233524 0.028027
17.84479 15.52224 7.28929 -0.000958 -0.006379 0.004178
8.08119 9.79662 4.27142 -0.011836 0.001109 -0.003888
5.06180 10.70617 3.68407 -0.003859 -0.002935 -0.007349
10.82512 10.78008 5.41249 -0.011228 0.010079 -0.005279
13.49476 9.49159 5.42079 -0.081525 -0.186345 -0.064366
11.25438 8.43938 7.27986 0.026208 -0.024197 0.001082
18.15934 11.50375 6.57533 0.116426 0.010146 -0.016010
19.27258 14.51313 6.61885 -0.013027 -0.019301 -0.009322
19.06658 8.44972 6.51728 0.030856 0.052277 0.070663
17.12240 6.42013 5.46160 -0.031727 0.098891 0.066516
16.96355 7.34064 8.38164 0.155458 0.052268 0.265451
8.45947 10.46039 2.80483 -0.000249 -0.023170 0.004693
9.27977 10.20230 5.33611 0.026136 0.012429 -0.000137
5.79692 11.22266 2.26981 0.009101 0.004476 0.010742
4.00131 11.92912 4.08710 0.016837 -0.014415 0.000665
18.08887 11.66854 4.92737 -0.038163 0.028280 0.043997
18.74876 10.00944 6.93700 0.023132 -0.044955 -0.019120
19.14276 14.29782 4.96157 0.019597 0.000084 -0.005844
20.70048 15.33993 6.85384 0.002305 0.015814 0.007754
11.86811 9.52215 6.03643 -0.083113 -0.003829 0.031512
10.38212 9.19448 8.55960 -0.029995 0.018149 0.016418
14.14484 11.08278 5.50861 -0.135295 0.239338 -0.239520
17.70847 7.40869 6.79382 -0.027829 -0.075328 -0.169237
18.02621 7.71686 9.69320 -0.196176 -0.057902 -0.164713
18.17120 5.16988 4.90356 0.067222 -0.066995 -0.028531
6.11450 9.96408 5.77625 -0.000378 -0.000510 -0.004207
6.69757 11.55266 5.26176 0.004717 0.003470 -0.004765
7.69263 10.86060 2.34381 -0.005924 0.005610 -0.010320
7.86729 7.47384 5.15413 -0.000362 -0.004581 -0.004062
8.97371 7.55296 3.76421 -0.003354 -0.005347 0.005463
7.21871 7.59076 3.49550 -0.001111 0.001814 0.003011
3.32028 9.23522 2.66688 -0.004100 0.004548 -0.003613
3.64992 8.75660 4.35029 -0.002780 0.002675 0.000993
4.78822 8.31583 3.06326 -0.004096 0.000752 0.000870
5.24255 11.68445 1.62139 -0.009277 0.005946 -0.004567
3.15024 11.68212 4.47846 -0.015041 -0.009339 0.009711
11.31627 11.17999 4.06360 -0.002643 0.001181 0.011221
10.79057 11.95762 6.32825 0.003406 -0.005462 -0.001366
14.22105 8.44374 6.21334 -0.015265 0.066010 -0.037586
13.56378 9.14467 3.97234 -0.003380 -0.035978 -0.040990
10.31087 7.45489 6.67474 0.007391 0.012208 -0.000126
12.43955 7.75345 7.86822 -0.008053 0.006958 -0.010361
9.43338 9.52416 8.39573 0.007121 -0.003914 -0.000294
10.86222 9.80210 9.21985 -0.004976 0.000299 -0.002167
14.84532 11.38515 4.82618 -0.160987 -0.077258 0.093822
14.32432 11.53010 6.40864 -0.352236 -0.033542 -0.315231
19.21875 12.81094 8.38775 0.002843 -0.002899 -0.016363
20.36483 12.40411 7.10479 0.018132 0.008687 -0.002322
18.45943 12.51672 4.60067 -0.014793 -0.027150 0.013704
16.45224 11.42803 8.39151 0.071763 0.003555 0.269456
15.79810 10.88657 6.83824 0.395098 -0.091406 0.172491
16.01347 12.62659 7.14637 0.114986 -0.134889 0.058867
17.82219 16.53064 6.84877 -0.002657 0.008552 -0.005037
17.90655 15.63245 8.38349 -0.001243 0.002035 -0.001135
16.88266 15.03871 7.06143 0.003581 0.007476 0.002449
19.38394 15.04588 4.39241 0.000269 -0.005253 -0.000539
20.71117 16.04106 7.52299 0.000347 -0.001661 -0.004113
19.41400 8.34992 5.06749 -0.004661 0.001106 -0.016646
20.24312 8.04354 7.34055 -0.006557 0.010836 -0.011851
15.86777 5.78288 5.95594 0.012475 0.004951 -0.002708
16.87596 7.28053 4.26882 0.004761 -0.009596 0.016960
15.85270 8.32888 8.48160 -0.032671 0.018203 0.013614
16.45149 5.95307 8.56401 -0.012372 -0.024053 -0.006725
18.22109 8.68847 9.91683 0.016818 0.029464 0.007211
18.83460 7.13376 9.88888 0.050589 -0.018233 0.013540
18.91061 5.39034 4.23990 -0.020890 0.001212 0.004918
18.45859 4.41399 5.52191 -0.015196 0.008070 -0.013133
-----------------------------------------------------------------------------------
total drift: 0.008252 -0.043181 -0.005424
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2462749783 eV
energy without entropy= -383.2966209272 energy(sigma->0) = -383.26305696
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.675 1.513 0.017 2.205
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.679 0.989 0.241 1.909
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.274 1.914
15 0.679 0.980 0.236 1.894
16 0.680 0.979 0.236 1.894
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.963 2.236 0.014 3.213
27 0.966 2.236 0.014 3.216
28 0.975 2.197 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.212
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 0.151
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.160 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
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 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.79 3.03 91.92
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 710.977
User time (sec): 643.098
System time (sec): 67.879
Elapsed time (sec): 713.997
Maximum memory used (kb): 1305544.
Average memory used (kb): N/A
Minor page faults: 372633
Major page faults: 0
Voluntary context switches: 12603