./iterations/neb0_image07_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 22:53:41
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.639 0.482- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.546 0.582 0.484- 55 1.09 56 1.10 57 1.11 12 1.86
6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.363 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.474 0.365- 45 1.49 44 1.50 27 1.72 25 1.74
11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.603 0.576 0.434- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.563 0.368 0.555- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.285 0.523 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.66
22 0.622 0.501 0.458- 12 1.65 14 1.65
23 0.635 0.715 0.327- 61 0.97 13 1.68
24 0.687 0.767 0.453- 62 0.97 13 1.67
25 0.398 0.476 0.407- 10 1.74 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.474 0.554 0.371- 51 1.03 50 1.03 10 1.72
28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76
29 0.598 0.386 0.642- 70 1.02 69 1.02 16 1.73
30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.72
31 0.206 0.498 0.389- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.160- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.294- 3 1.10
39 0.162 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.50
45 0.455 0.457 0.269- 10 1.49
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.569 0.326- 27 1.03
51 0.480 0.576 0.431- 27 1.03
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.613 0.626 0.302- 21 0.98
55 0.546 0.572 0.555- 5 1.09
56 0.524 0.545 0.452- 5 1.10
57 0.531 0.632 0.472- 5 1.11
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.555- 6 1.10
60 0.560 0.752 0.467- 6 1.10
61 0.644 0.753 0.289- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.645 0.418 0.334- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.613 0.221 0.364- 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)
0.218016650 0.526326180 0.330809070
0.269993470 0.396166290 0.281933370
0.139796780 0.455118220 0.232057040
0.642189300 0.639464940 0.481841890
0.546231450 0.581781310 0.484097230
0.592228350 0.776585690 0.481751020
0.271978890 0.489360440 0.288994330
0.171328490 0.534848420 0.249826920
0.363425540 0.538501040 0.365024180
0.452300280 0.474029510 0.365482270
0.377723070 0.421508390 0.489589860
0.602722110 0.575682830 0.434261090
0.639819940 0.726130070 0.437068030
0.632942870 0.422943880 0.430290330
0.568176420 0.321421640 0.359885840
0.562850700 0.367505380 0.554514250
0.284582710 0.522541650 0.191196650
0.311925830 0.509645490 0.359947540
0.195826500 0.560662350 0.155518650
0.135979440 0.595978660 0.276686000
0.600330160 0.583902360 0.324268550
0.622350320 0.500972930 0.458251930
0.635469670 0.715367170 0.326561390
0.687419780 0.767475940 0.452701500
0.398228980 0.475635200 0.406616340
0.348676660 0.459230280 0.574833870
0.473651400 0.553545110 0.370885130
0.587683240 0.370932500 0.448741610
0.598289110 0.386320650 0.642012140
0.603089500 0.258982760 0.322685050
0.206418580 0.497726130 0.389295010
0.225853870 0.577155070 0.354995790
0.259022420 0.542550950 0.160466160
0.264843820 0.373214250 0.347818150
0.301724220 0.377169980 0.255157830
0.243225280 0.379059820 0.237243460
0.113278060 0.461282260 0.182004090
0.124264620 0.437352130 0.294231430
0.162209010 0.415313370 0.208429330
0.177352960 0.583743710 0.112304070
0.107610010 0.583627460 0.302774080
0.379812050 0.558524450 0.275114980
0.362288690 0.597405530 0.426093620
0.476643410 0.421746770 0.418422660
0.454736860 0.456750660 0.269036360
0.346298680 0.372265010 0.449186750
0.417256860 0.387192610 0.528750190
0.317050160 0.475728840 0.563924080
0.364672740 0.489624420 0.618862290
0.497431800 0.568810110 0.325927630
0.479758510 0.576134920 0.431107970
0.638022680 0.641021920 0.554965460
0.676231430 0.620686600 0.469439710
0.612714820 0.626322290 0.302495000
0.545848400 0.571910140 0.555277030
0.524450520 0.544703060 0.452057170
0.531205030 0.631822780 0.472229540
0.591473890 0.827009140 0.452372120
0.594285120 0.782100520 0.554686850
0.560155210 0.752414540 0.466549300
0.643529780 0.752771780 0.288615340
0.687772600 0.802532330 0.497320960
0.644533860 0.417976560 0.333623080
0.672171290 0.402657840 0.485159140
0.526324210 0.289624560 0.392852460
0.559929320 0.364510510 0.280375440
0.525834560 0.416916510 0.561253910
0.545783340 0.298132050 0.566726780
0.604769910 0.434903770 0.656914650
0.625223580 0.357164230 0.655048980
0.627752600 0.269994990 0.278452740
0.612685530 0.221181090 0.363913490
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)
0.21801665 0.52632618 0.33080907
0.26999347 0.39616629 0.28193337
0.13979678 0.45511822 0.23205704
0.64218930 0.63946494 0.48184189
0.54623145 0.58178131 0.48409723
0.59222835 0.77658569 0.48175102
0.27197889 0.48936044 0.28899433
0.17132849 0.53484842 0.24982692
0.36342554 0.53850104 0.36502418
0.45230028 0.47402951 0.36548227
0.37772307 0.42150839 0.48958986
0.60272211 0.57568283 0.43426109
0.63981994 0.72613007 0.43706803
0.63294287 0.42294388 0.43029033
0.56817642 0.32142164 0.35988584
0.56285070 0.36750538 0.55451425
0.28458271 0.52254165 0.19119665
0.31192583 0.50964549 0.35994754
0.19582650 0.56066235 0.15551865
0.13597944 0.59597866 0.27668600
0.60033016 0.58390236 0.32426855
0.62235032 0.50097293 0.45825193
0.63546967 0.71536717 0.32656139
0.68741978 0.76747594 0.45270150
0.39822898 0.47563520 0.40661634
0.34867666 0.45923028 0.57483387
0.47365140 0.55354511 0.37088513
0.58768324 0.37093250 0.44874161
0.59828911 0.38632065 0.64201214
0.60308950 0.25898276 0.32268505
0.20641858 0.49772613 0.38929501
0.22585387 0.57715507 0.35499579
0.25902242 0.54255095 0.16046616
0.26484382 0.37321425 0.34781815
0.30172422 0.37716998 0.25515783
0.24322528 0.37905982 0.23724346
0.11327806 0.46128226 0.18200409
0.12426462 0.43735213 0.29423143
0.16220901 0.41531337 0.20842933
0.17735296 0.58374371 0.11230407
0.10761001 0.58362746 0.30277408
0.37981205 0.55852445 0.27511498
0.36228869 0.59740553 0.42609362
0.47664341 0.42174677 0.41842266
0.45473686 0.45675066 0.26903636
0.34629868 0.37226501 0.44918675
0.41725686 0.38719261 0.52875019
0.31705016 0.47572884 0.56392408
0.36467274 0.48962442 0.61886229
0.49743180 0.56881011 0.32592763
0.47975851 0.57613492 0.43110797
0.63802268 0.64102192 0.55496546
0.67623143 0.62068660 0.46943971
0.61271482 0.62632229 0.30249500
0.54584840 0.57191014 0.55527703
0.52445052 0.54470306 0.45205717
0.53120503 0.63182278 0.47222954
0.59147389 0.82700914 0.45237212
0.59428512 0.78210052 0.55468685
0.56015521 0.75241454 0.46654930
0.64352978 0.75277178 0.28861534
0.68777260 0.80253233 0.49732096
0.64453386 0.41797656 0.33362308
0.67217129 0.40265784 0.48515914
0.52632421 0.28962456 0.39285246
0.55992932 0.36451051 0.28037544
0.52583456 0.41691651 0.56125391
0.54578334 0.29813205 0.56672678
0.60476991 0.43490377 0.65691465
0.62522358 0.35716423 0.65504898
0.62775260 0.26999499 0.27845274
0.61268553 0.22118109 0.36391349
position of ions in cartesian coordinates (Angst):
6.54049950 10.52652360 4.96213605
8.09980410 7.92332580 4.22900055
4.19390340 9.10236440 3.48085560
19.26567900 12.78929880 7.22762835
16.38694350 11.63562620 7.26145845
17.76685050 15.53171380 7.22626530
8.15936670 9.78720880 4.33491495
5.13985470 10.69696840 3.74740380
10.90276620 10.77002080 5.47536270
13.56900840 9.48059020 5.48223405
11.33169210 8.43016780 7.34384790
18.08166330 11.51365660 6.51391635
19.19459820 14.52260140 6.55602045
18.98828610 8.45887760 6.45435495
17.04529260 6.42843280 5.39828760
16.88552100 7.35010760 8.31771375
8.53748130 10.45083300 2.86794975
9.35777490 10.19290980 5.39921310
5.87479500 11.21324700 2.33277975
4.07938320 11.91957320 4.15029000
18.00990480 11.67804720 4.86402825
18.67050960 10.01945860 6.87377895
19.06409010 14.30734340 4.89842085
20.62259340 15.34951880 6.79052250
11.94686940 9.51270400 6.09924510
10.46029980 9.18460560 8.62250805
14.20954200 11.07090220 5.56327695
17.63049720 7.41865000 6.73112415
17.94867330 7.72641300 9.63018210
18.09268500 5.17965520 4.84027575
6.19255740 9.95452260 5.83942515
6.77561610 11.54310140 5.32493685
7.77067260 10.85101900 2.40699240
7.94531460 7.46428500 5.21727225
9.05172660 7.54339960 3.82736745
7.29675840 7.58119640 3.55865190
3.39834180 9.22564520 2.73006135
3.72793860 8.74704260 4.41347145
4.86627030 8.30626740 3.12643995
5.32058880 11.67487420 1.68456105
3.22830030 11.67254920 4.54161120
11.39436150 11.17048900 4.12672470
10.86866070 11.94811060 6.39140430
14.29930230 8.43493540 6.27633990
13.64210580 9.13501320 4.03554540
10.38896040 7.44530020 6.73780125
12.51770580 7.74385220 7.93125285
9.51150480 9.51457680 8.45886120
10.94018220 9.79248840 9.28293435
14.92295400 11.37620220 4.88891445
14.39275530 11.52269840 6.46661955
19.14068040 12.82043840 8.32448190
20.28694290 12.41373200 7.04159565
18.38144460 12.52644580 4.53742500
16.37545200 11.43820280 8.32915545
15.73351560 10.89406120 6.78085755
15.93615090 12.63645560 7.08344310
17.74421670 16.54018280 6.78558180
17.82855360 15.64201040 8.32030275
16.80465630 15.04829080 6.99823950
19.30589340 15.05543560 4.32923010
20.63317800 16.05064660 7.45981440
19.33601580 8.35953120 5.00434620
20.16513870 8.05315680 7.27738710
15.78972630 5.79249120 5.89278690
16.79787960 7.29021020 4.20563160
15.77503680 8.33833020 8.41880865
16.37350020 5.96264100 8.50090170
18.14309730 8.69807540 9.85371975
18.75670740 7.14328460 9.82573470
18.83257800 5.39989980 4.17679110
18.38056590 4.42362180 5.45870235
--------------------------------------------------------------------------------------------------------
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 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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 2398
Maximum index for augmentation-charges 1420 (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) : 0.1451591E+04 (-0.4423744E+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 = 15096.83746266
-Hartree energ DENC = -20612.35387831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47991991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04166216
eigenvalues EBANDS = -1103.18051223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.59128206 eV
energy without entropy = 1451.63294422 energy(sigma->0) = 1451.60516945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222033E+04 (-0.1146814E+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 = 15096.83746266
-Hartree energ DENC = -20612.35387831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47991991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05869695
eigenvalues EBANDS = -2325.31377147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.55838192 eV
energy without entropy = 229.49968498 energy(sigma->0) = 229.53881628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5900719E+03 (-0.5867161E+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 = 15096.83746266
-Hartree energ DENC = -20612.35387831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47991991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04154479
eigenvalues EBANDS = -2915.36848736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.51348612 eV
energy without entropy = -360.55503091 energy(sigma->0) = -360.52733439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7205461E+02 (-0.7178028E+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 = 15096.83746266
-Hartree energ DENC = -20612.35387831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47991991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03986038
eigenvalues EBANDS = -2987.42141331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.56809648 eV
energy without entropy = -432.60795686 energy(sigma->0) = -432.58138327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1638572E+01 (-0.1635550E+01)
number of electron 183.9999951 magnetization
augmentation part 8.2783957 magnetization
Broyden mixing:
rms(total) = 0.42588E+01 rms(broyden)= 0.42563E+01
rms(prec ) = 0.44180E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -20612.35387831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47991991
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04015347
eigenvalues EBANDS = -2989.06027823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.20666831 eV
energy without entropy = -434.24682178 energy(sigma->0) = -434.22005280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4569135E+02 (-0.1467085E+02)
number of electron 183.9999954 magnetization
augmentation part 6.3889128 magnetization
Broyden mixing:
rms(total) = 0.20788E+01 rms(broyden)= 0.20781E+01
rms(prec ) = 0.21172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21039.75213015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.65178124
PAW double counting = 10128.66037102 -9983.16179732
entropy T*S EENTRO = 0.05276812
eigenvalues EBANDS = -2536.04548336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.51532218 eV
energy without entropy = -388.56809031 energy(sigma->0) = -388.53291156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456674E+01 (-0.1329514E+01)
number of electron 183.9999954 magnetization
augmentation part 6.1006823 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.10642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21183.23021107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.81034611
PAW double counting = 15038.85224029 -14894.08235434
entropy T*S EENTRO = 0.03701993
eigenvalues EBANDS = -2396.52485732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.05864815 eV
energy without entropy = -385.09566808 energy(sigma->0) = -385.07098813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1440827E+01 (-0.2167399E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1938542 magnetization
Broyden mixing:
rms(total) = 0.42991E+00 rms(broyden)= 0.42986E+00
rms(prec ) = 0.44874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.2672 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21257.37345339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78932913
PAW double counting = 17284.10842807 -17139.55488415
entropy T*S EENTRO = 0.04211708
eigenvalues EBANDS = -2324.70852592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61782093 eV
energy without entropy = -383.65993801 energy(sigma->0) = -383.63185995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5531041E+00 (-0.6999936E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1655508 magnetization
Broyden mixing:
rms(total) = 0.13641E+00 rms(broyden)= 0.13624E+00
rms(prec ) = 0.15717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.2597 1.1719 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21340.43676990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90331755
PAW double counting = 18961.28037179 -18817.03136797
entropy T*S EENTRO = 0.04395755
eigenvalues EBANDS = -2244.90339413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06471687 eV
energy without entropy = -383.10867442 energy(sigma->0) = -383.07936939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4535156E-01 (-0.7767429E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1600838 magnetization
Broyden mixing:
rms(total) = 0.79514E-01 rms(broyden)= 0.79356E-01
rms(prec ) = 0.96338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.2910 1.2598 0.9537 0.9537 0.7328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21358.48831397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32284553
PAW double counting = 18999.41027280 -18855.12394370
entropy T*S EENTRO = 0.02952920
eigenvalues EBANDS = -2227.24892344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01936531 eV
energy without entropy = -383.04889452 energy(sigma->0) = -383.02920838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3124971E-01 (-0.3756595E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1550436 magnetization
Broyden mixing:
rms(total) = 0.62111E-01 rms(broyden)= 0.62089E-01
rms(prec ) = 0.77966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
2.1762 1.6868 0.9288 0.9288 1.0570 1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21372.08722698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63745217
PAW double counting = 19040.41073923 -18896.09423108
entropy T*S EENTRO = 0.03653455
eigenvalues EBANDS = -2213.97055176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98811561 eV
energy without entropy = -383.02465016 energy(sigma->0) = -383.00029379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3551337E-01 (-0.6145191E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1523309 magnetization
Broyden mixing:
rms(total) = 0.45301E-01 rms(broyden)= 0.45244E-01
rms(prec ) = 0.57346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
2.4049 2.4049 1.1181 1.1181 0.8876 0.7888 0.7888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21392.86212894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98022947
PAW double counting = 19017.23932834 -18872.86277477
entropy T*S EENTRO = 0.04844665
eigenvalues EBANDS = -2193.57487124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95260224 eV
energy without entropy = -383.00104889 energy(sigma->0) = -382.96875112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1246500E-01 (-0.2202428E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1507782 magnetization
Broyden mixing:
rms(total) = 0.28950E-01 rms(broyden)= 0.28929E-01
rms(prec ) = 0.38557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.4793 2.4793 1.1485 1.1485 0.9119 0.9119 0.8071 0.8071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21410.40654049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24407936
PAW double counting = 18992.25156745 -18847.82836480
entropy T*S EENTRO = 0.05151551
eigenvalues EBANDS = -2176.33156252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94013724 eV
energy without entropy = -382.99165275 energy(sigma->0) = -382.95730907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1525165E-02 (-0.1363083E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1497199 magnetization
Broyden mixing:
rms(total) = 0.30294E-01 rms(broyden)= 0.30263E-01
rms(prec ) = 0.37306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.5746 2.5746 1.0845 1.0845 0.9169 0.9169 0.8151 0.8151 0.6236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21418.23312175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34949624
PAW double counting = 18988.10348850 -18843.67404352
entropy T*S EENTRO = 0.04995420
eigenvalues EBANDS = -2168.61660434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94166240 eV
energy without entropy = -382.99161661 energy(sigma->0) = -382.95831380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2116702E-02 (-0.1318956E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1499595 magnetization
Broyden mixing:
rms(total) = 0.25789E-01 rms(broyden)= 0.25682E-01
rms(prec ) = 0.33811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
3.1073 2.5607 1.2294 1.2294 1.0677 1.0677 0.8504 0.8504 0.7941 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21422.84357767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39694482
PAW double counting = 18979.93976754 -18835.50151447
entropy T*S EENTRO = 0.05299663
eigenvalues EBANDS = -2164.06756421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94377910 eV
energy without entropy = -382.99677573 energy(sigma->0) = -382.96144465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6850528E-02 (-0.5269083E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1477085 magnetization
Broyden mixing:
rms(total) = 0.23060E-01 rms(broyden)= 0.22945E-01
rms(prec ) = 0.27618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
3.4540 2.4295 1.4050 1.1321 1.1321 1.0541 1.0541 0.8157 0.8157 0.6766
0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21434.29363534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52457580
PAW double counting = 18969.84437400 -18825.39568948
entropy T*S EENTRO = 0.04997918
eigenvalues EBANDS = -2152.75940205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95062963 eV
energy without entropy = -383.00060882 energy(sigma->0) = -382.96728936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5062771E-02 (-0.2744328E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1477030 magnetization
Broyden mixing:
rms(total) = 0.15922E-01 rms(broyden)= 0.15889E-01
rms(prec ) = 0.19447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
3.5269 2.4598 1.3186 1.3186 1.0706 1.0706 1.0353 0.8962 0.8287 0.8287
0.3756 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21439.01338435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56691973
PAW double counting = 18969.44654840 -18824.99613144
entropy T*S EENTRO = 0.05029278
eigenvalues EBANDS = -2148.08910579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95569240 eV
energy without entropy = -383.00598519 energy(sigma->0) = -382.97245666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4746483E-02 (-0.9320303E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1479385 magnetization
Broyden mixing:
rms(total) = 0.95839E-02 rms(broyden)= 0.95699E-02
rms(prec ) = 0.12758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
4.1298 2.4672 1.4476 1.4476 1.1769 1.1769 0.7992 0.7992 1.0073 1.0073
0.8297 0.3975 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21441.49852121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57603746
PAW double counting = 18966.61543384 -18822.16413548
entropy T*S EENTRO = 0.05027125
eigenvalues EBANDS = -2145.61869299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96043889 eV
energy without entropy = -383.01071014 energy(sigma->0) = -382.97719597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9598526E-02 (-0.1084426E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1476315 magnetization
Broyden mixing:
rms(total) = 0.67071E-02 rms(broyden)= 0.66886E-02
rms(prec ) = 0.85557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
5.2416 2.5376 2.1275 1.4328 1.1492 1.1492 1.0108 1.0108 0.8256 0.8256
0.9493 0.6836 0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21447.20644363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60122025
PAW double counting = 18962.30192727 -18817.84687752
entropy T*S EENTRO = 0.05082384
eigenvalues EBANDS = -2139.94985589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97003741 eV
energy without entropy = -383.02086126 energy(sigma->0) = -382.98697869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7529301E-02 (-0.1211128E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1475810 magnetization
Broyden mixing:
rms(total) = 0.56220E-02 rms(broyden)= 0.55919E-02
rms(prec ) = 0.66367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
5.9614 2.6808 2.3411 1.2791 1.2791 1.3587 1.0603 1.0603 0.8347 0.8347
0.7695 0.7214 0.7214 0.3674 0.3674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21450.73259096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61137308
PAW double counting = 18961.78338869 -18817.32795663
entropy T*S EENTRO = 0.05107121
eigenvalues EBANDS = -2136.44202036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97756671 eV
energy without entropy = -383.02863792 energy(sigma->0) = -382.99459045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3870365E-02 (-0.3581635E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1475239 magnetization
Broyden mixing:
rms(total) = 0.30161E-02 rms(broyden)= 0.30109E-02
rms(prec ) = 0.37231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
6.3495 2.7948 2.4480 1.4805 1.4805 1.1659 1.0611 1.0611 0.8971 0.8971
0.8360 0.8360 0.6878 0.5687 0.3694 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21451.83182222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61087119
PAW double counting = 18961.83944404 -18817.38429414
entropy T*S EENTRO = 0.05090787
eigenvalues EBANDS = -2135.34571208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98143708 eV
energy without entropy = -383.03234495 energy(sigma->0) = -382.99840637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3754080E-02 (-0.1689248E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1474153 magnetization
Broyden mixing:
rms(total) = 0.21163E-02 rms(broyden)= 0.21102E-02
rms(prec ) = 0.27284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
6.7894 3.1819 2.3906 1.5513 1.5513 1.2625 1.1566 1.1566 0.8334 0.8334
0.9345 0.9345 0.8673 0.8297 0.5896 0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21452.37674660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60621222
PAW double counting = 18964.46131974 -18820.00656696
entropy T*S EENTRO = 0.05075097
eigenvalues EBANDS = -2134.79932879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98519116 eV
energy without entropy = -383.03594213 energy(sigma->0) = -383.00210815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3172821E-02 (-0.1586314E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1474836 magnetization
Broyden mixing:
rms(total) = 0.12168E-02 rms(broyden)= 0.12123E-02
rms(prec ) = 0.15706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5702
7.3459 3.7326 2.2595 2.2595 1.2934 1.2934 1.2726 1.2726 1.0197 1.0197
0.8238 0.8238 0.8756 0.8756 0.7662 0.5912 0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21452.81765398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60013865
PAW double counting = 18966.37792843 -18821.92294364
entropy T*S EENTRO = 0.05088226
eigenvalues EBANDS = -2134.35588396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98836398 eV
energy without entropy = -383.03924624 energy(sigma->0) = -383.00532473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2227453E-02 (-0.1323070E-04)
number of electron 183.9999954 magnetization
augmentation part 6.1475006 magnetization
Broyden mixing:
rms(total) = 0.18972E-02 rms(broyden)= 0.18938E-02
rms(prec ) = 0.21575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5992
7.6806 4.1529 2.4545 2.4545 1.3304 1.3304 1.0946 1.0946 1.1551 1.1551
0.8325 0.8325 0.9690 0.8850 0.8850 0.7611 0.5788 0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21453.04792365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59562770
PAW double counting = 18967.61547174 -18823.16026285
entropy T*S EENTRO = 0.05094432
eigenvalues EBANDS = -2134.12361694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99059143 eV
energy without entropy = -383.04153576 energy(sigma->0) = -383.00757287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6200754E-03 (-0.3147453E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1473706 magnetization
Broyden mixing:
rms(total) = 0.65838E-03 rms(broyden)= 0.64982E-03
rms(prec ) = 0.77967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
7.9915 4.2354 2.5308 2.5308 1.6649 1.6649 1.0656 1.0656 1.1559 1.1559
0.8310 0.8310 0.9349 0.9349 0.8795 0.8795 0.7472 0.5816 0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21453.12693791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59507445
PAW double counting = 18967.39394060 -18822.93875875
entropy T*S EENTRO = 0.05083209
eigenvalues EBANDS = -2134.04453024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99121151 eV
energy without entropy = -383.04204359 energy(sigma->0) = -383.00815554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4516590E-03 (-0.1520904E-05)
number of electron 183.9999954 magnetization
augmentation part 6.1473472 magnetization
Broyden mixing:
rms(total) = 0.42132E-03 rms(broyden)= 0.42018E-03
rms(prec ) = 0.52028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
8.2305 4.9882 2.6315 2.6315 1.5949 1.5949 1.3031 1.3031 1.0149 1.0149
0.8302 0.8302 1.0809 0.9209 0.9209 0.8844 0.8844 0.7557 0.5824 0.3691
0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21453.17371750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59468237
PAW double counting = 18966.79504428 -18822.33977291
entropy T*S EENTRO = 0.05088524
eigenvalues EBANDS = -2133.99795290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99166317 eV
energy without entropy = -383.04254841 energy(sigma->0) = -383.00862491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2423495E-03 (-0.8404790E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1473404 magnetization
Broyden mixing:
rms(total) = 0.37074E-03 rms(broyden)= 0.37012E-03
rms(prec ) = 0.42725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6713
8.4160 5.2215 2.6852 2.6325 1.5114 1.5114 1.5041 1.3277 1.3277 1.0883
1.0883 1.0694 1.0694 0.8291 0.8291 0.8567 0.8567 0.8717 0.7507 0.5826
0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21453.19202926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59431647
PAW double counting = 18966.85331802 -18822.39811790
entropy T*S EENTRO = 0.05085126
eigenvalues EBANDS = -2133.97941237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99190552 eV
energy without entropy = -383.04275678 energy(sigma->0) = -383.00885594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1303884E-03 (-0.5413031E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1473901 magnetization
Broyden mixing:
rms(total) = 0.25042E-03 rms(broyden)= 0.24980E-03
rms(prec ) = 0.28964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
8.5167 5.5030 3.0299 2.4782 2.1237 1.4509 1.4509 1.3207 1.3207 1.0524
1.0524 1.0649 1.0649 0.8286 0.8286 0.9314 0.9314 0.8170 0.8170 0.7320
0.5827 0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21453.20147247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59402893
PAW double counting = 18966.80173957 -18822.34652740
entropy T*S EENTRO = 0.05085429
eigenvalues EBANDS = -2133.96982708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99203591 eV
energy without entropy = -383.04289019 energy(sigma->0) = -383.00898733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7545531E-04 (-0.3093143E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1473820 magnetization
Broyden mixing:
rms(total) = 0.20593E-03 rms(broyden)= 0.20574E-03
rms(prec ) = 0.22747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
8.5821 5.7975 3.3235 2.5824 2.2565 1.5894 1.2715 1.2715 1.2705 1.2705
1.1334 1.1334 1.0809 1.0809 0.8296 0.8296 0.8315 0.8315 0.8668 0.8668
0.7610 0.5825 0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21453.21186546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59421587
PAW double counting = 18966.71905033 -18822.26390301
entropy T*S EENTRO = 0.05086023
eigenvalues EBANDS = -2133.95963758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99211136 eV
energy without entropy = -383.04297159 energy(sigma->0) = -383.00906477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3362013E-04 (-0.1722469E-06)
number of electron 183.9999954 magnetization
augmentation part 6.1473648 magnetization
Broyden mixing:
rms(total) = 0.14192E-03 rms(broyden)= 0.14181E-03
rms(prec ) = 0.16179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
8.5747 6.1888 3.5334 2.5625 2.2453 2.2453 1.2183 1.2183 1.3108 1.3108
0.9805 0.9805 1.2038 0.8287 0.8287 1.0336 1.0336 1.0241 0.8503 0.8503
0.9318 0.7419 0.5826 0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21453.21552901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59416614
PAW double counting = 18966.62451366 -18822.16937477
entropy T*S EENTRO = 0.05086632
eigenvalues EBANDS = -2133.95595558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99214498 eV
energy without entropy = -383.04301131 energy(sigma->0) = -383.00910042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2090751E-04 (-0.9672671E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1473604 magnetization
Broyden mixing:
rms(total) = 0.91649E-04 rms(broyden)= 0.91223E-04
rms(prec ) = 0.10374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7315
8.7023 6.4032 3.9318 2.5123 2.5123 1.8033 1.4398 1.4398 1.2580 1.2580
1.2172 1.2172 1.0396 1.0396 1.0550 1.0550 0.8290 0.8290 0.8516 0.8516
0.8561 0.8561 0.7416 0.5826 0.3691 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21453.22098081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59418427
PAW double counting = 18966.61913500 -18822.16399475
entropy T*S EENTRO = 0.05085615
eigenvalues EBANDS = -2133.95053400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99216589 eV
energy without entropy = -383.04302204 energy(sigma->0) = -383.00911794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9927895E-05 (-0.4495377E-07)
number of electron 183.9999954 magnetization
augmentation part 6.1473604 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15096.83746266
-Hartree energ DENC = -21453.22741139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59422755
PAW double counting = 18966.60072237 -18822.14558122
entropy T*S EENTRO = 0.05086273
eigenvalues EBANDS = -2133.94416410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99217582 eV
energy without entropy = -383.04303855 energy(sigma->0) = -383.00913006
--------------------------------------------------------------------------------------------------------
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 -57.5776 2 -57.4162 3 -57.9581 4 -57.6539 5 -57.5299
6 -58.0352 7 -93.0624 8 -93.5149 9 -93.0524 10 -92.7912
11 -92.7421 12 -93.2059 13 -93.5885 14 -93.1190 15 -92.7943
16 -92.7524 17 -79.3602 18 -79.7112 19 -80.4224 20 -80.2400
21 -79.5752 22 -79.8112 23 -80.5160 24 -80.3084 25 -71.9678
26 -72.1536 27 -72.3403 28 -71.8976 29 -72.1129 30 -72.2720
31 -41.6937 32 -41.5995 33 -43.4057 34 -41.2087 35 -41.1653
36 -41.2732 37 -41.7548 38 -41.7903 39 -41.7240 40 -44.7509
41 -44.6866 42 -39.7473 43 -39.7269 44 -39.7488 45 -39.7688
46 -39.6927 47 -39.7613 48 -42.8631 49 -42.8825 50 -42.9389
51 -43.1189 52 -41.7694 53 -41.6889 54 -43.5784 55 -41.5543
56 -41.5906 57 -41.5584 58 -41.8290 59 -41.8582 60 -41.8099
61 -44.8319 62 -44.7454 63 -39.9153 64 -39.8109 65 -39.8118
66 -39.7972 67 -39.7105 68 -39.7740 69 -42.8773 70 -42.8851
71 -42.9874 72 -43.0029
E-fermi : -5.1388 XC(G=0): -1.0229 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0753 2.00000
2 -25.0008 2.00000
3 -24.5277 2.00000
4 -24.4455 2.00000
5 -24.1828 2.00000
6 -24.0592 2.00000
7 -23.6680 2.00000
8 -23.5264 2.00000
9 -20.6868 2.00000
10 -20.4766 2.00000
11 -20.3288 2.00000
12 -20.2796 2.00000
13 -19.5637 2.00000
14 -19.5205 2.00000
15 -17.3203 2.00000
16 -17.2193 2.00000
17 -16.8836 2.00000
18 -16.6908 2.00000
19 -16.4780 2.00000
20 -16.2667 2.00000
21 -13.7320 2.00000
22 -13.5893 2.00000
23 -13.3808 2.00000
24 -13.2291 2.00000
25 -12.8355 2.00000
26 -12.7292 2.00000
27 -12.5783 2.00000
28 -12.5067 2.00000
29 -12.2812 2.00000
30 -12.1564 2.00000
31 -11.7081 2.00000
32 -11.6761 2.00000
33 -11.4271 2.00000
34 -11.3966 2.00000
35 -11.2786 2.00000
36 -11.2743 2.00000
37 -10.5714 2.00000
38 -10.5189 2.00000
39 -10.2541 2.00000
40 -10.1731 2.00000
41 -10.0480 2.00000
42 -9.9160 2.00000
43 -9.8769 2.00000
44 -9.7763 2.00000
45 -9.7290 2.00000
46 -9.6641 2.00000
47 -9.6201 2.00000
48 -9.5459 2.00000
49 -9.4361 2.00000
50 -9.4128 2.00000
51 -9.3270 2.00000
52 -9.2281 2.00000
53 -9.1725 2.00000
54 -9.0863 2.00000
55 -9.0583 2.00000
56 -8.9226 2.00000
57 -8.8271 2.00000
58 -8.6964 2.00000
59 -8.6353 2.00000
60 -8.6276 2.00000
61 -8.4735 2.00000
62 -8.4580 2.00000
63 -8.2119 2.00000
64 -8.1481 2.00000
65 -8.1132 2.00000
66 -8.0559 2.00000
67 -7.9181 2.00000
68 -7.9002 2.00000
69 -7.8578 2.00000
70 -7.7819 2.00000
71 -7.5355 2.00000
72 -7.4582 2.00000
73 -7.4388 2.00000
74 -7.3420 2.00000
75 -7.1984 2.00000
76 -7.1202 2.00000
77 -7.0375 2.00000
78 -7.0195 2.00000
79 -6.8865 2.00000
80 -6.8463 2.00000
81 -6.8033 2.00000
82 -6.7222 2.00000
83 -6.7182 2.00000
84 -6.5567 2.00000
85 -6.1330 2.00000
86 -6.0326 2.00000
87 -5.9415 2.00000
88 -5.8833 2.00000
89 -5.3540 2.06266
90 -5.3393 2.05078
91 -5.3103 2.00676
92 -5.2681 1.87980
93 -0.8371 -0.00000
94 -0.7559 -0.00000
95 -0.3808 -0.00000
96 -0.2775 -0.00000
97 -0.1810 -0.00000
98 -0.1092 -0.00000
99 -0.0386 -0.00000
100 0.0133 -0.00000
101 0.1581 -0.00000
102 0.2650 0.00000
103 0.2821 0.00000
104 0.3434 0.00000
105 0.3847 0.00000
106 0.4172 0.00000
107 0.5311 0.00000
108 0.5624 0.00000
109 0.5873 0.00000
110 0.6206 0.00000
111 0.6712 0.00000
112 0.6813 0.00000
113 0.6996 0.00000
114 0.7131 0.00000
115 0.7480 0.00000
116 0.7914 0.00000
117 0.8132 0.00000
118 0.8296 0.00000
119 0.8570 0.00000
120 0.8717 0.00000
121 0.9150 0.00000
122 0.9267 0.00000
123 0.9584 0.00000
124 1.0630 0.00000
125 1.0830 0.00000
126 1.0851 0.00000
127 1.0975 0.00000
128 1.1356 0.00000
129 1.1505 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 -18.661 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
7.245 -3.068 0.101 0.204 -0.036 0.015 0.032 -0.006
-3.068 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 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
-0.036 0.035 -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 4919.44237 4454.63018 5722.75218 712.48731 -461.37697 1284.66435
Hartree 6864.19870 6597.09064 7991.93926 609.69977 -390.90508 1228.03148
E(xc) -723.98259 -724.48100 -724.20001 0.28167 -0.29448 0.08424
Local -13773.71336-13041.40554-15683.52137 -1315.05775 830.18279 -2514.38280
n-local -64.93597 -62.59517 -64.80585 -0.39709 -0.30195 -2.05436
augment 10.89520 10.18534 10.09708 -0.32118 1.46042 -0.00599
Kinetic 2747.44317 2743.07104 2724.81386 -6.15351 21.48677 5.32665
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8897389 -10.7417845 -10.1621040 0.5392232 0.2515058 1.6635751
in kB -1.4045290 -1.9122493 -1.8090547 0.0959924 0.0447730 0.2961491
external PRESSURE = -1.7086110 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.106E+03 -.101E+03 0.295E+02 0.103E+03 -.116E+01 0.138E+01 0.329E+01 0.918E-04 -.570E-04 0.130E-03
0.615E+02 0.183E+03 0.283E+02 -.612E+02 -.180E+03 -.280E+02 -.300E+00 -.301E+01 -.265E+00 0.173E-03 -.249E-04 0.770E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.246E+00 0.405E-04 0.227E-04 0.202E-04
-.136E+03 -.332E+02 -.105E+03 0.134E+03 0.333E+02 0.103E+03 0.270E+01 -.138E+00 0.258E+01 -.135E-03 0.882E-04 0.112E-04
0.477E+02 -.738E+02 -.106E+03 -.451E+02 0.727E+02 0.105E+03 -.248E+01 0.140E+01 0.150E+01 -.446E-03 0.133E-03 -.851E-04
0.501E+02 -.154E+03 -.632E+02 -.479E+02 0.152E+03 0.620E+02 -.222E+01 0.165E+01 0.125E+01 -.105E-03 -.117E-03 0.107E-03
0.885E+02 0.550E+02 -.565E+00 -.907E+02 -.569E+02 -.102E+01 0.215E+01 0.182E+01 0.157E+01 0.244E-03 -.364E-04 0.132E-03
0.120E+03 0.230E+02 -.217E+02 -.120E+03 -.259E+02 0.234E+02 0.148E+00 0.288E+01 -.164E+01 0.395E-04 -.655E-04 0.605E-04
-.145E+02 -.159E+03 0.268E+02 0.161E+02 0.162E+03 -.280E+02 -.164E+01 -.245E+01 0.122E+01 0.413E-03 -.262E-03 0.232E-03
-.305E+02 0.100E+03 0.792E+02 0.318E+02 -.101E+03 -.803E+02 -.141E+01 0.409E+00 0.975E+00 -.380E-03 0.455E-03 0.744E-04
0.250E+02 0.164E+03 -.785E+02 -.252E+02 -.166E+03 0.801E+02 0.313E+00 0.213E+01 -.158E+01 -.237E-04 0.448E-03 -.104E-03
-.486E+02 -.550E+02 -.454E+02 0.470E+02 0.577E+02 0.463E+02 0.182E+01 -.268E+01 -.901E+00 -.220E-03 0.134E-03 -.275E-04
-.461E+02 -.919E+02 -.559E+02 0.441E+02 0.915E+02 0.585E+02 0.204E+01 0.387E+00 -.265E+01 -.114E-03 -.790E-04 0.141E-05
-.218E+03 0.103E+03 0.512E+02 0.220E+03 -.106E+03 -.527E+02 -.188E+01 0.245E+01 0.150E+01 0.270E-03 0.366E-03 -.232E-03
0.466E+02 0.107E+03 0.913E+02 -.484E+02 -.107E+03 -.930E+02 0.171E+01 0.700E+00 0.180E+01 -.565E-03 0.229E-03 -.137E-03
0.644E+02 0.118E+03 -.107E+03 -.659E+02 -.118E+03 0.108E+03 0.161E+01 0.207E+00 -.148E+01 -.587E-03 0.797E-05 -.150E-03
-.794E+02 -.655E+02 0.262E+03 0.115E+03 0.629E+02 -.273E+03 -.360E+02 0.255E+01 0.104E+02 0.316E-03 -.862E-04 0.254E-05
0.846E+02 -.557E+02 -.103E+03 -.916E+02 0.529E+02 0.121E+03 0.696E+01 0.284E+01 -.177E+02 0.579E-03 -.160E-03 0.354E-03
0.697E+02 -.111E+03 0.243E+03 -.359E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.171E+01 0.953E-04 -.137E-03 -.869E-04
0.239E+03 -.228E+03 -.516E+02 -.223E+03 0.262E+03 0.430E+02 -.158E+02 -.332E+02 0.864E+01 0.325E-04 -.140E-03 0.187E-03
-.498E+02 0.156E+02 0.301E+03 0.350E+02 -.444E+02 -.319E+03 0.147E+02 0.288E+02 0.185E+02 -.347E-03 0.133E-03 -.298E-03
-.224E+03 0.467E+02 -.841E+02 0.229E+03 -.453E+02 0.989E+02 -.541E+01 -.147E+01 -.148E+02 -.246E-04 0.504E-03 -.200E-03
-.912E+02 -.123E+03 0.252E+03 0.805E+02 0.908E+02 -.258E+03 0.108E+02 0.327E+02 0.556E+01 -.140E-03 -.141E-03 -.213E-03
-.314E+03 -.174E+03 -.277E+02 0.341E+03 0.160E+03 0.434E+01 -.264E+02 0.139E+02 0.233E+02 -.130E-03 -.121E-03 0.517E-04
0.964E+01 0.516E+02 -.792E+01 -.996E+01 -.533E+02 0.854E+01 0.167E+00 0.164E+01 -.557E+00 0.912E-04 0.246E-03 0.212E-03
0.104E+03 0.417E+02 -.206E+03 -.103E+03 -.570E+02 0.209E+03 -.108E+01 0.153E+02 -.322E+01 0.587E-04 0.844E-04 -.147E-03
0.493E+02 -.119E+03 0.831E+02 -.625E+02 0.120E+03 -.875E+02 0.130E+02 -.188E+00 0.407E+01 -.710E-03 0.999E-04 -.175E-03
-.526E+02 0.137E+03 0.788E+00 0.516E+02 -.137E+03 -.566E+00 0.102E+01 0.736E+00 -.419E+00 -.300E-03 0.238E-03 -.289E-03
-.760E+02 0.821E+02 -.215E+03 0.625E+02 -.875E+02 0.221E+03 0.133E+02 0.530E+01 -.589E+01 0.121E-03 0.190E-03 -.828E-04
-.779E+02 0.187E+03 0.103E+03 0.641E+02 -.189E+03 -.109E+03 0.139E+02 0.126E+01 0.599E+01 0.627E-04 -.441E-05 -.214E-04
0.449E+02 0.278E+02 -.719E+02 -.465E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.184E-04 -.433E-05 0.484E-04
0.102E+02 -.738E+02 -.428E+02 -.902E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.259E-04 -.138E-04 0.433E-04
0.465E+02 -.462E+02 0.776E+02 -.526E+02 0.495E+02 -.816E+02 0.616E+01 -.334E+01 0.395E+01 0.445E-04 -.148E-04 -.135E-04
0.276E+02 0.633E+02 -.495E+02 -.283E+02 -.656E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.466E-04 -.137E-05 0.275E-04
-.351E+02 0.601E+02 0.341E+02 0.397E+02 -.620E+02 -.360E+02 -.466E+01 0.189E+01 0.197E+01 0.475E-04 -.433E-05 0.213E-04
0.503E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.356E-04 -.152E-04 0.684E-06
0.726E+02 0.144E+02 0.469E+02 -.764E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 0.250E-04 0.535E-06 0.634E-05
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.139E-04 0.151E-04 0.136E-04
0.375E+01 0.677E+02 0.278E+02 -.501E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.894E-05 0.110E-04 -.170E-05
0.651E+02 -.602E+02 0.934E+02 -.697E+02 0.642E+02 -.991E+02 0.458E+01 -.402E+01 0.567E+01 0.126E-04 -.134E-04 -.356E-04
0.114E+03 0.283E+00 -.450E+02 -.121E+03 -.216E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.287E-05 -.152E-04 0.417E-04
-.991E+01 -.345E+02 0.494E+02 0.109E+02 0.354E+02 -.523E+02 -.102E+01 -.865E+00 0.286E+01 0.807E-04 -.382E-04 0.714E-04
0.104E+02 -.630E+02 -.274E+02 -.105E+02 0.655E+02 0.293E+02 0.648E-01 -.244E+01 -.189E+01 0.676E-04 -.839E-04 0.167E-04
-.713E+01 0.415E+02 -.894E+01 0.857E+01 -.435E+02 0.105E+02 -.146E+01 0.211E+01 -.159E+01 -.161E-03 0.106E-03 -.442E-04
-.320E+01 0.232E+02 0.590E+02 0.334E+01 -.240E+02 -.620E+02 -.142E+00 0.724E+00 0.302E+01 -.594E-04 0.846E-04 0.719E-04
0.278E+02 0.604E+02 -.194E+01 -.298E+02 -.624E+02 0.695E+00 0.194E+01 0.205E+01 0.124E+01 0.433E-04 0.844E-04 0.159E-04
-.139E+02 0.447E+02 -.332E+02 0.163E+02 -.461E+02 0.345E+02 -.246E+01 0.146E+01 -.123E+01 -.855E-04 0.103E-03 -.662E-04
0.875E+02 -.191E+02 -.267E+02 -.942E+02 0.213E+02 0.256E+02 0.673E+01 -.224E+01 0.111E+01 0.146E-03 -.258E-04 0.321E-05
-.172E+02 -.431E+02 -.797E+02 0.206E+02 0.473E+02 0.844E+02 -.337E+01 -.420E+01 -.473E+01 -.553E-04 -.517E-04 -.126E-03
-.337E+02 -.382E+02 0.728E+02 0.381E+02 0.402E+02 -.773E+02 -.478E+01 -.213E+01 0.465E+01 -.228E-03 -.492E-04 0.108E-03
0.128E+02 -.549E+02 -.585E+02 -.123E+02 0.580E+02 0.640E+02 -.120E+01 -.320E+01 -.619E+01 -.122E-03 -.937E-04 -.188E-03
-.224E+02 -.112E+02 -.862E+02 0.218E+02 0.113E+02 0.914E+02 0.554E+00 -.104E+00 -.522E+01 -.381E-04 0.283E-04 0.165E-04
-.956E+02 0.156E+02 -.783E+01 0.101E+03 -.175E+02 0.699E+01 -.490E+01 0.183E+01 0.843E+00 -.269E-04 0.188E-04 -.727E-05
-.384E+02 -.637E+02 0.755E+02 0.413E+02 0.705E+02 -.783E+02 -.298E+01 -.684E+01 0.286E+01 -.302E-04 0.319E-04 -.577E-04
0.107E+02 -.609E+01 -.855E+02 -.107E+02 0.502E+01 0.915E+02 0.122E+00 0.106E+01 -.547E+01 -.920E-04 0.611E-04 -.190E-04
0.266E+02 0.240E+02 -.235E+01 -.291E+02 -.279E+02 0.262E+00 0.321E+01 0.376E+01 0.242E+01 -.173E-03 0.649E-04 -.696E-04
0.358E+02 -.712E+02 -.122E+02 -.376E+02 0.756E+02 0.116E+02 0.207E+01 -.465E+01 0.793E+00 -.888E-04 -.400E-04 -.125E-04
0.104E+02 -.827E+02 0.140E+02 -.105E+02 0.877E+02 -.162E+02 0.168E+00 -.493E+01 0.213E+01 -.240E-04 -.656E-04 0.312E-04
0.329E+01 -.364E+02 -.737E+02 -.306E+01 0.369E+02 0.791E+02 -.231E+00 -.558E+00 -.533E+01 -.263E-04 -.274E-04 0.362E-04
0.611E+02 -.166E+02 -.348E+00 -.658E+02 0.143E+02 -.754E+00 0.474E+01 0.232E+01 0.110E+01 -.276E-04 -.325E-04 0.185E-04
-.366E+02 -.895E+02 0.870E+02 0.387E+02 0.957E+02 -.921E+02 -.206E+01 -.626E+01 0.503E+01 -.235E-04 -.440E-04 -.418E-04
-.382E+02 -.906E+02 -.710E+02 0.386E+02 0.966E+02 0.767E+02 -.340E+00 -.605E+01 -.568E+01 -.174E-04 -.268E-04 0.303E-04
-.487E+02 0.155E+02 0.518E+02 0.495E+02 -.156E+02 -.548E+02 -.733E+00 0.157E+00 0.299E+01 0.522E-04 0.658E-04 -.667E-04
-.732E+02 0.259E+02 -.192E+02 0.756E+02 -.267E+02 0.209E+02 -.243E+01 0.839E+00 -.171E+01 0.100E-03 0.251E-04 -.359E-04
0.358E+02 0.467E+02 0.979E+00 -.384E+02 -.481E+02 0.805E-03 0.263E+01 0.133E+01 -.984E+00 -.159E-03 0.348E-05 -.800E-05
0.506E+01 0.309E+01 0.543E+02 -.560E+01 -.133E+01 -.568E+02 0.541E+00 -.178E+01 0.247E+01 -.102E-03 0.895E-04 -.689E-04
0.324E+02 -.514E+00 -.313E+02 -.347E+02 0.255E+01 0.316E+02 0.232E+01 -.202E+01 -.207E+00 -.186E-03 0.899E-04 -.400E-04
0.164E+02 0.593E+02 -.260E+02 -.176E+02 -.622E+02 0.264E+02 0.109E+01 0.287E+01 -.411E+00 -.114E-03 -.687E-04 -.258E-04
-.303E+02 -.576E+02 -.562E+02 0.316E+02 0.645E+02 0.579E+02 -.131E+01 -.689E+01 -.167E+01 0.235E-04 0.246E-03 0.629E-04
-.774E+02 0.580E+02 -.454E+02 0.832E+02 -.623E+02 0.469E+02 -.569E+01 0.418E+01 -.147E+01 0.175E-03 -.105E-03 0.439E-04
-.715E+02 0.124E+02 0.652E+02 0.766E+02 -.109E+02 -.699E+02 -.515E+01 -.152E+01 0.476E+01 0.186E-03 0.687E-04 -.162E-03
-.362E+02 0.840E+02 -.327E+02 0.382E+02 -.894E+02 0.370E+02 -.195E+01 0.537E+01 -.430E+01 0.645E-04 -.174E-03 0.142E-03
-----------------------------------------------------------------------------------------------
0.395E+02 -.603E+02 -.310E+02 -.192E-12 -.853E-13 0.519E-12 -.396E+02 0.602E+02 0.310E+02 -.222E-02 0.214E-02 -.814E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54050 10.52652 4.96214 0.006056 0.004644 -0.005911
8.09980 7.92333 4.22900 0.009873 0.003898 0.006589
4.19390 9.10236 3.48086 0.004271 -0.001854 0.000127
19.26568 12.78930 7.22763 0.037697 0.034220 0.013117
16.38694 11.63563 7.26146 0.174500 0.364260 -0.020737
17.76685 15.53171 7.22627 -0.000431 -0.006054 0.005262
8.15937 9.78721 4.33491 -0.021833 0.004493 -0.014816
5.13985 10.69697 3.74740 -0.003175 0.001946 -0.009698
10.90277 10.77002 5.47536 0.000183 0.015087 -0.012199
13.56901 9.48059 5.48223 -0.142573 -0.318459 -0.122947
11.33169 8.43017 7.34385 0.037166 -0.037942 -0.020697
18.08166 11.51366 6.51392 0.240328 0.031318 -0.034211
19.19460 14.52260 6.55602 -0.013488 -0.015097 -0.014504
18.98829 8.45888 6.45435 0.028037 0.061208 0.075956
17.04529 6.42843 5.39829 -0.044870 0.134571 0.082729
16.88552 7.35011 8.31771 0.172114 0.054318 0.295167
8.53748 10.45083 2.86795 0.001313 -0.026021 0.011054
9.35777 10.19291 5.39921 0.020649 0.011667 0.005483
5.87480 11.21325 2.33278 0.012109 0.000906 0.019025
4.07938 11.91957 4.15029 0.014770 -0.008875 0.003428
18.00990 11.67805 4.86403 -0.072979 0.038943 0.085937
18.67051 10.01946 6.87378 0.024988 -0.059670 -0.022270
19.06409 14.30734 4.89842 0.002202 0.006302 -0.003874
20.62259 15.34952 6.79052 0.005167 0.019888 0.006886
11.94687 9.51270 6.09925 -0.154285 -0.022561 0.061527
10.46030 9.18461 8.62251 -0.043662 0.035002 0.035986
14.20954 11.07090 5.56328 -0.213060 0.485692 -0.334746
17.63050 7.41865 6.73112 -0.031422 -0.088482 -0.196380
17.94867 7.72641 9.63018 -0.213448 -0.059049 -0.181561
18.09269 5.17966 4.84028 0.096436 -0.103911 -0.039215
6.19256 9.95452 5.83943 -0.001553 -0.002865 0.000079
6.77562 11.54310 5.32494 0.005046 0.002646 -0.003622
7.77067 10.85102 2.40699 -0.007306 0.005714 -0.010844
7.94531 7.46428 5.21727 -0.000034 -0.003557 -0.008247
9.05173 7.54340 3.82737 -0.004197 -0.005183 0.005009
7.29676 7.58120 3.55865 -0.003347 0.000935 -0.000287
3.39834 9.22565 2.73006 -0.000138 0.003850 -0.000941
3.72794 8.74704 4.41347 -0.002080 0.002402 0.001733
4.86627 8.30627 3.12644 -0.002563 0.001177 0.001981
5.32059 11.67487 1.68456 -0.016723 0.012150 -0.013510
3.22830 11.67255 4.54161 -0.013211 -0.009771 0.009142
11.39436 11.17049 4.12672 -0.004948 -0.000217 0.010830
10.86866 11.94811 6.39140 0.005329 -0.012929 -0.005968
14.29930 8.43494 6.27634 -0.018136 0.096723 -0.053147
13.64211 9.13501 4.03555 -0.004826 -0.064594 -0.071292
10.38896 7.44530 6.73780 0.009253 0.014401 -0.001666
12.51771 7.74385 7.93125 -0.011615 0.010219 -0.015126
9.51150 9.51458 8.45886 0.012996 -0.007529 -0.000794
10.94018 9.79249 9.28293 -0.007873 -0.006925 -0.007840
14.92295 11.37620 4.88891 -0.302553 -0.139677 0.147978
14.39276 11.52270 6.46662 -0.660225 -0.087489 -0.607933
19.14068 12.82044 8.32448 0.003835 -0.005439 -0.026320
20.28694 12.41373 7.04160 0.034268 0.009779 -0.003989
18.38144 12.52645 4.53743 -0.024565 -0.038665 0.022489
16.37545 11.43820 8.32916 0.127082 -0.002763 0.498028
15.73352 10.89406 6.78086 0.739459 -0.123586 0.330553
15.93615 12.63646 7.08344 0.199212 -0.225726 0.099847
17.74422 16.54018 6.78558 -0.000377 0.004166 -0.003592
17.82855 15.64201 8.32030 -0.001248 0.002568 0.003308
16.80466 15.04829 6.99824 0.005428 0.008067 0.002670
19.30589 15.05544 4.32923 -0.003012 -0.012596 0.005178
20.63318 16.05065 7.45981 0.001601 -0.003950 -0.007253
19.33602 8.35953 5.00435 -0.005301 0.001840 -0.012358
20.16514 8.05316 7.27739 -0.005374 0.013321 -0.011583
15.78973 5.79249 5.89279 0.018309 0.004204 -0.003911
16.79788 7.29021 4.20563 0.007183 -0.016901 0.025699
15.77504 8.33833 8.41881 -0.024707 0.017181 0.024801
16.37350 5.96264 8.50090 -0.012520 -0.024605 -0.008101
18.14310 8.69808 9.85372 0.020607 0.030607 0.008188
18.75671 7.14328 9.82573 0.063688 -0.024102 0.017276
18.83258 5.39990 4.17679 -0.027697 0.000278 0.009995
18.38057 4.42362 5.45870 -0.019800 0.016451 -0.020967
-----------------------------------------------------------------------------------
total drift: -0.044565 -0.010352 -0.002492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9921758163 eV
energy without entropy= -383.0430385464 energy(sigma->0) = -383.00913006
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
5 0.677 1.519 0.017 2.213
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 0.680 0.993 0.244 1.917
11 0.679 0.981 0.235 1.896
12 0.666 0.963 0.337 1.966
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.274 1.913
15 0.679 0.980 0.236 1.895
16 0.680 0.979 0.236 1.894
17 1.244 2.949 0.010 4.204
18 1.236 2.971 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 2.946 0.010 4.200
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.963 2.236 0.014 3.213
27 0.969 2.233 0.014 3.216
28 0.974 2.197 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.235 0.014 3.213
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 0.153
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 0.157 0.004 0.000 0.161
51 0.159 0.004 0.000 0.163
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 0.164 0.002 0.000 0.167
56 0.161 0.003 0.000 0.164
57 0.160 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 0.151 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 33.11 55.80 3.04 91.94
total amount of memory used by VASP MPI-rank0 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 718.447
User time (sec): 648.549
System time (sec): 69.898
Elapsed time (sec): 720.324
Maximum memory used (kb): 1305508.
Average memory used (kb): N/A
Minor page faults: 404162
Major page faults: 0
Voluntary context switches: 12919