iterations/neb0_image07_iter63_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:12:01
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 0.222 0.526 0.337- 31 1.10 32 1.10 8 1.84 7 1.87
2 0.274 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.144 0.455 0.239- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.644 0.475- 53 1.10 52 1.11 13 1.89 12 1.91
5 0.565 0.581 0.524- 55 1.07 57 1.09 56 1.12 12 1.85
6 0.589 0.775 0.474- 59 1.10 60 1.10 58 1.11 13 1.91
7 0.274 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.175 0.535 0.257- 20 1.66 19 1.67 1 1.84 3 1.87
9 0.362 0.535 0.370- 42 1.49 43 1.50 18 1.62 25 1.74
10 0.443 0.468 0.342- 44 1.48 45 1.53 25 1.72 27 1.75
11 0.380 0.418 0.495- 46 1.48 47 1.49 26 1.72 25 1.76
12 0.611 0.578 0.443- 22 1.64 21 1.67 5 1.85 4 1.91
13 0.640 0.730 0.429- 24 1.67 23 1.68 4 1.89 6 1.91
14 0.631 0.423 0.424- 64 1.49 63 1.50 22 1.64 28 1.75
15 0.564 0.323 0.353- 65 1.50 66 1.50 30 1.72 28 1.78
16 0.559 0.368 0.548- 67 1.48 68 1.50 29 1.75 28 1.75
17 0.288 0.518 0.196- 33 0.98 7 1.65
18 0.310 0.514 0.371- 9 1.62 7 1.65
19 0.200 0.562 0.164- 40 0.98 8 1.67
20 0.140 0.595 0.286- 41 0.97 8 1.66
21 0.589 0.589 0.342- 54 0.98 12 1.67
22 0.631 0.502 0.452- 14 1.64 12 1.64
23 0.633 0.718 0.319- 61 0.97 13 1.68
24 0.684 0.780 0.440- 62 0.96 13 1.67
25 0.394 0.467 0.402- 10 1.72 9 1.74 11 1.76
26 0.353 0.458 0.581- 48 1.01 49 1.02 11 1.72
27 0.445 0.554 0.317- 51 0.94 50 1.05 10 1.75
28 0.584 0.374 0.442- 14 1.75 16 1.75 15 1.78
29 0.596 0.386 0.635- 69 1.01 70 1.01 16 1.75
30 0.598 0.260 0.314- 72 1.02 71 1.02 15 1.72
31 0.211 0.497 0.396- 1 1.10
32 0.231 0.576 0.361- 1 1.10
33 0.264 0.542 0.166- 17 0.98
34 0.269 0.372 0.356- 2 1.10
35 0.306 0.376 0.264- 2 1.10
36 0.248 0.378 0.245- 2 1.10
37 0.118 0.461 0.189- 3 1.10
38 0.129 0.438 0.302- 3 1.10
39 0.167 0.414 0.216- 3 1.10
40 0.181 0.584 0.120- 19 0.98
41 0.112 0.580 0.312- 20 0.97
42 0.376 0.556 0.279- 9 1.49
43 0.368 0.594 0.432- 9 1.50
44 0.481 0.448 0.400- 10 1.48
45 0.447 0.423 0.260- 10 1.53
46 0.348 0.365 0.465- 11 1.48
47 0.421 0.387 0.534- 11 1.49
48 0.321 0.475 0.572- 26 1.01
49 0.368 0.488 0.626- 26 1.02
50 0.478 0.572 0.317- 27 1.05
51 0.427 0.587 0.342- 27 0.94
52 0.647 0.647 0.548- 4 1.11
53 0.690 0.638 0.472- 4 1.10
54 0.602 0.624 0.303- 21 0.98
55 0.573 0.597 0.590- 5 1.07
56 0.552 0.529 0.527- 5 1.12
57 0.537 0.610 0.496- 5 1.09
58 0.588 0.826 0.444- 6 1.11
59 0.590 0.783 0.547- 6 1.10
60 0.557 0.752 0.459- 6 1.10
61 0.638 0.754 0.278- 23 0.97
62 0.684 0.809 0.491- 24 0.96
63 0.640 0.417 0.326- 14 1.50
64 0.670 0.398 0.478- 14 1.49
65 0.522 0.290 0.386- 15 1.50
66 0.555 0.366 0.273- 15 1.50
67 0.523 0.417 0.560- 16 1.48
68 0.542 0.298 0.560- 16 1.50
69 0.600 0.435 0.652- 29 1.01
70 0.623 0.358 0.650- 29 1.01
71 0.622 0.271 0.270- 30 1.02
72 0.607 0.221 0.353- 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)
0.221585870 0.525812720 0.336942340
0.274457830 0.394936120 0.290252080
0.144365860 0.454509420 0.239015330
0.654086010 0.644359580 0.475338910
0.564896290 0.581169190 0.523799930
0.589460080 0.775464430 0.473936490
0.274442650 0.488055460 0.294867610
0.175249450 0.534673230 0.256936370
0.362259170 0.535343230 0.370153610
0.443161210 0.468322890 0.341598920
0.379830680 0.417710850 0.494963310
0.611352250 0.578155670 0.443097200
0.640402570 0.729665950 0.428722490
0.631420130 0.422615020 0.424078070
0.563837800 0.322703720 0.353312450
0.559308170 0.367531940 0.547544220
0.288054640 0.518013830 0.195927870
0.310032200 0.513810000 0.371038670
0.199950900 0.561985120 0.163812140
0.139740830 0.594539330 0.286256700
0.588969880 0.589421150 0.341945150
0.630705040 0.501729390 0.451870150
0.632792300 0.717670120 0.319044080
0.684254740 0.780260010 0.439529910
0.394460930 0.466991760 0.402069270
0.352746490 0.457729550 0.581232720
0.444678930 0.553818660 0.316855390
0.583945520 0.373879870 0.441823740
0.595703030 0.386181320 0.635327520
0.597788950 0.259781870 0.314117690
0.210898970 0.497327660 0.396013550
0.230948450 0.576055730 0.360851760
0.263664060 0.541581110 0.165988660
0.269142510 0.371740080 0.355856910
0.306203420 0.375945460 0.263563480
0.247856600 0.377721720 0.245094600
0.117843630 0.460732670 0.189038350
0.128826180 0.437528440 0.301617580
0.166572010 0.414249870 0.216020920
0.180951610 0.583908630 0.119606610
0.111518980 0.580482510 0.312212260
0.376211280 0.556157990 0.279172110
0.368166250 0.593689010 0.432192950
0.480565600 0.448088910 0.400220020
0.446984220 0.423198880 0.259872080
0.348495220 0.365285310 0.464696230
0.420569510 0.387199620 0.534491350
0.321275020 0.474711490 0.572466650
0.368463970 0.488105850 0.625599110
0.477652890 0.571842450 0.317175510
0.426586390 0.587118170 0.342284400
0.647036870 0.646925450 0.547778590
0.690454560 0.638368460 0.471822400
0.601831280 0.623920460 0.303310020
0.573310920 0.597234650 0.589579510
0.552088300 0.528580450 0.526549130
0.537263550 0.609969310 0.496161580
0.587798660 0.826053970 0.444463650
0.590372340 0.782698880 0.546622660
0.557006730 0.752196660 0.458592810
0.638397720 0.753826850 0.277732770
0.684441280 0.808916950 0.490607630
0.640254410 0.416559900 0.326124350
0.669589580 0.397991700 0.477970250
0.521981250 0.290246450 0.385921180
0.555303630 0.365764440 0.273007830
0.522812370 0.416583970 0.560345400
0.541938050 0.297948830 0.559509460
0.600330090 0.434745810 0.651647570
0.622917610 0.358106770 0.649574540
0.622351530 0.270510710 0.269570750
0.606859930 0.220639210 0.353470410
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)
0.22158587 0.52581272 0.33694234
0.27445783 0.39493612 0.29025208
0.14436586 0.45450942 0.23901533
0.65408601 0.64435958 0.47533891
0.56489629 0.58116919 0.52379993
0.58946008 0.77546443 0.47393649
0.27444265 0.48805546 0.29486761
0.17524945 0.53467323 0.25693637
0.36225917 0.53534323 0.37015361
0.44316121 0.46832289 0.34159892
0.37983068 0.41771085 0.49496331
0.61135225 0.57815567 0.44309720
0.64040257 0.72966595 0.42872249
0.63142013 0.42261502 0.42407807
0.56383780 0.32270372 0.35331245
0.55930817 0.36753194 0.54754422
0.28805464 0.51801383 0.19592787
0.31003220 0.51381000 0.37103867
0.19995090 0.56198512 0.16381214
0.13974083 0.59453933 0.28625670
0.58896988 0.58942115 0.34194515
0.63070504 0.50172939 0.45187015
0.63279230 0.71767012 0.31904408
0.68425474 0.78026001 0.43952991
0.39446093 0.46699176 0.40206927
0.35274649 0.45772955 0.58123272
0.44467893 0.55381866 0.31685539
0.58394552 0.37387987 0.44182374
0.59570303 0.38618132 0.63532752
0.59778895 0.25978187 0.31411769
0.21089897 0.49732766 0.39601355
0.23094845 0.57605573 0.36085176
0.26366406 0.54158111 0.16598866
0.26914251 0.37174008 0.35585691
0.30620342 0.37594546 0.26356348
0.24785660 0.37772172 0.24509460
0.11784363 0.46073267 0.18903835
0.12882618 0.43752844 0.30161758
0.16657201 0.41424987 0.21602092
0.18095161 0.58390863 0.11960661
0.11151898 0.58048251 0.31221226
0.37621128 0.55615799 0.27917211
0.36816625 0.59368901 0.43219295
0.48056560 0.44808891 0.40022002
0.44698422 0.42319888 0.25987208
0.34849522 0.36528531 0.46469623
0.42056951 0.38719962 0.53449135
0.32127502 0.47471149 0.57246665
0.36846397 0.48810585 0.62559911
0.47765289 0.57184245 0.31717551
0.42658639 0.58711817 0.34228440
0.64703687 0.64692545 0.54777859
0.69045456 0.63836846 0.47182240
0.60183128 0.62392046 0.30331002
0.57331092 0.59723465 0.58957951
0.55208830 0.52858045 0.52654913
0.53726355 0.60996931 0.49616158
0.58779866 0.82605397 0.44446365
0.59037234 0.78269888 0.54662266
0.55700673 0.75219666 0.45859281
0.63839772 0.75382685 0.27773277
0.68444128 0.80891695 0.49060763
0.64025441 0.41655990 0.32612435
0.66958958 0.39799170 0.47797025
0.52198125 0.29024645 0.38592118
0.55530363 0.36576444 0.27300783
0.52281237 0.41658397 0.56034540
0.54193805 0.29794883 0.55950946
0.60033009 0.43474581 0.65164757
0.62291761 0.35810677 0.64957454
0.62235153 0.27051071 0.26957075
0.60685993 0.22063921 0.35347041
position of ions in cartesian coordinates (Angst):
6.64757610 10.51625440 5.05413510
8.23373490 7.89872240 4.35378120
4.33097580 9.09018840 3.58522995
19.62258030 12.88719160 7.13008365
16.94688870 11.62338380 7.85699895
17.68380240 15.50928860 7.10904735
8.23327950 9.76110920 4.42301415
5.25748350 10.69346460 3.85404555
10.86777510 10.70686460 5.55230415
13.29483630 9.36645780 5.12398380
11.39492040 8.35421700 7.42444965
18.34056750 11.56311340 6.64645800
19.21207710 14.59331900 6.43083735
18.94260390 8.45230040 6.36117105
16.91513400 6.45407440 5.29968675
16.77924510 7.35063880 8.21316330
8.64163920 10.36027660 2.93891805
9.30096600 10.27620000 5.56558005
5.99852700 11.23970240 2.45718210
4.19222490 11.89078660 4.29385050
17.66909640 11.78842300 5.12917725
18.92115120 10.03458780 6.77805225
18.98376900 14.35340240 4.78566120
20.52764220 15.60520020 6.59294865
11.83382790 9.33983520 6.03103905
10.58239470 9.15459100 8.71849080
13.34036790 11.07637320 4.75283085
17.51836560 7.47759740 6.62735610
17.87109090 7.72362640 9.52991280
17.93366850 5.19563740 4.71176535
6.32696910 9.94655320 5.94020325
6.92845350 11.52111460 5.41277640
7.90992180 10.83162220 2.48982990
8.07427530 7.43480160 5.33785365
9.18610260 7.51890920 3.95345220
7.43569800 7.55443440 3.67641900
3.53530890 9.21465340 2.83557525
3.86478540 8.75056880 4.52426370
4.99716030 8.28499740 3.24031380
5.42854830 11.67817260 1.79409915
3.34556940 11.60965020 4.68318390
11.28633840 11.12315980 4.18758165
11.04498750 11.87378020 6.48289425
14.41696800 8.96177820 6.00330030
13.40952660 8.46397760 3.89808120
10.45485660 7.30570620 6.97044345
12.61708530 7.74399240 8.01737025
9.63825060 9.49422980 8.58699975
11.05391910 9.76211700 9.38398665
14.32958670 11.43684900 4.75763265
12.79759170 11.74236340 5.13426600
19.41110610 12.93850900 8.21667885
20.71363680 12.76736920 7.07733600
18.05493840 12.47840920 4.54965030
17.19932760 11.94469300 8.84369265
16.56264900 10.57160900 7.89823695
16.11790650 12.19938620 7.44242370
17.63395980 16.52107940 6.66695475
17.71117020 15.65397760 8.19933990
16.71020190 15.04393320 6.87889215
19.15193160 15.07653700 4.16599155
20.53323840 16.17833900 7.35911445
19.20763230 8.33119800 4.89186525
20.08768740 7.95983400 7.16955375
15.65943750 5.80492900 5.78881770
16.65910890 7.31528880 4.09511745
15.68437110 8.33167940 8.40518100
16.25814150 5.95897660 8.39264190
18.00990270 8.69491620 9.77471355
18.68752830 7.16213540 9.74361810
18.67054590 5.41021420 4.04356125
18.20579790 4.41278420 5.30205615
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2390
Maximum index for augmentation-charges 1422 (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) : 0.1450859E+04 (-0.4424499E+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 = 14993.37731295
-Hartree energ DENC = -20505.52393325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40114958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00562138
eigenvalues EBANDS = -1107.25063310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.85946976 eV
energy without entropy = 1450.85384838 energy(sigma->0) = 1450.85759596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1219280E+04 (-0.1143231E+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 = 14993.37731295
-Hartree energ DENC = -20505.52393325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40114958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04181704
eigenvalues EBANDS = -2326.56714340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.57915511 eV
energy without entropy = 231.53733807 energy(sigma->0) = 231.56521609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5949271E+03 (-0.5915445E+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 = 14993.37731295
-Hartree energ DENC = -20505.52393325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40114958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02087577
eigenvalues EBANDS = -2921.47327341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.34791617 eV
energy without entropy = -363.36879194 energy(sigma->0) = -363.35487476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6875915E+02 (-0.6848858E+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 = 14993.37731295
-Hartree energ DENC = -20505.52393325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40114958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01228142
eigenvalues EBANDS = -2990.22383385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.10707095 eV
energy without entropy = -432.11935237 energy(sigma->0) = -432.11116476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1516887E+01 (-0.1514354E+01)
number of electron 184.0000095 magnetization
augmentation part 8.3116170 magnetization
Broyden mixing:
rms(total) = 0.42806E+01 rms(broyden)= 0.42781E+01
rms(prec ) = 0.44412E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -20505.52393325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40114958
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01229621
eigenvalues EBANDS = -2991.74073597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.62395829 eV
energy without entropy = -433.63625450 energy(sigma->0) = -433.62805703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4628686E+02 (-0.1506400E+02)
number of electron 184.0000089 magnetization
augmentation part 6.4018348 magnetization
Broyden mixing:
rms(total) = 0.20950E+01 rms(broyden)= 0.20942E+01
rms(prec ) = 0.21328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -20935.68964249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.75101398
PAW double counting = 10135.31220629 -9989.83449530
entropy T*S EENTRO = 0.04895412
eigenvalues EBANDS = -2535.54415470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.33709954 eV
energy without entropy = -387.38605367 energy(sigma->0) = -387.35341759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445982E+01 (-0.1285205E+01)
number of electron 184.0000089 magnetization
augmentation part 6.1081124 magnetization
Broyden mixing:
rms(total) = 0.10467E+01 rms(broyden)= 0.10464E+01
rms(prec ) = 0.10724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.2807 1.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21077.01223409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.88783150
PAW double counting = 15058.72685440 -14913.96575515
entropy T*S EENTRO = 0.05277937
eigenvalues EBANDS = -2398.19961227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89111769 eV
energy without entropy = -383.94389706 energy(sigma->0) = -383.90871081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1424545E+01 (-0.2755857E+00)
number of electron 184.0000089 magnetization
augmentation part 6.2024916 magnetization
Broyden mixing:
rms(total) = 0.43805E+00 rms(broyden)= 0.43799E+00
rms(prec ) = 0.45684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
2.2486 1.0662 1.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21151.19063265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.80529160
PAW double counting = 17250.31887444 -17105.77259211
entropy T*S EENTRO = 0.01381061
eigenvalues EBANDS = -2326.26034315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46657271 eV
energy without entropy = -382.48038332 energy(sigma->0) = -382.47117625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5794368E+00 (-0.7264715E-01)
number of electron 184.0000088 magnetization
augmentation part 6.1741340 magnetization
Broyden mixing:
rms(total) = 0.95923E-01 rms(broyden)= 0.95860E-01
rms(prec ) = 0.11632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
2.2861 1.0064 1.0064 1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21234.86682913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96169442
PAW double counting = 18936.75135353 -18792.51478047
entropy T*S EENTRO = 0.01183018
eigenvalues EBANDS = -2245.84942303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.88713596 eV
energy without entropy = -381.89896614 energy(sigma->0) = -381.89107935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6189898E-01 (-0.1059681E-01)
number of electron 184.0000088 magnetization
augmentation part 6.1619258 magnetization
Broyden mixing:
rms(total) = 0.68487E-01 rms(broyden)= 0.68470E-01
rms(prec ) = 0.85522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.1984 1.5898 1.1063 1.1063 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21258.12080659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58856996
PAW double counting = 19029.69495635 -18885.42174742
entropy T*S EENTRO = 0.01250062
eigenvalues EBANDS = -2223.19772844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82523698 eV
energy without entropy = -381.83773759 energy(sigma->0) = -381.82940385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3509655E-01 (-0.2220479E-02)
number of electron 184.0000088 magnetization
augmentation part 6.1625801 magnetization
Broyden mixing:
rms(total) = 0.36198E-01 rms(broyden)= 0.36192E-01
rms(prec ) = 0.53266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
2.3189 2.3189 0.9644 0.9644 1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21278.52134844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91393172
PAW double counting = 19006.79493014 -18862.44155709
entropy T*S EENTRO = 0.01235088
eigenvalues EBANDS = -2203.16746619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79014042 eV
energy without entropy = -381.80249131 energy(sigma->0) = -381.79425738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2060027E-01 (-0.1411451E-02)
number of electron 184.0000088 magnetization
augmentation part 6.1589526 magnetization
Broyden mixing:
rms(total) = 0.20653E-01 rms(broyden)= 0.20649E-01
rms(prec ) = 0.34345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
2.9824 2.5262 0.9568 1.1452 1.1452 1.0593 1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21300.81476980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30453107
PAW double counting = 18996.87815914 -18852.47952966
entropy T*S EENTRO = 0.01208974
eigenvalues EBANDS = -2181.28903920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76954015 eV
energy without entropy = -381.78162989 energy(sigma->0) = -381.77357006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1503756E-02 (-0.1778148E-02)
number of electron 184.0000088 magnetization
augmentation part 6.1556332 magnetization
Broyden mixing:
rms(total) = 0.13951E-01 rms(broyden)= 0.13945E-01
rms(prec ) = 0.21805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
3.2408 2.5030 1.3092 1.3092 1.0353 1.0353 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21321.78364879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58199952
PAW double counting = 18968.24473150 -18823.81449041
entropy T*S EENTRO = 0.01197736
eigenvalues EBANDS = -2160.62762411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76803639 eV
energy without entropy = -381.78001375 energy(sigma->0) = -381.77202884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1252535E-01 (-0.7878668E-03)
number of electron 184.0000088 magnetization
augmentation part 6.1550103 magnetization
Broyden mixing:
rms(total) = 0.10184E-01 rms(broyden)= 0.10176E-01
rms(prec ) = 0.14843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6120
3.8537 2.4533 1.6640 1.1342 1.1342 1.1617 1.1617 0.9540 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21333.07542364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66295119
PAW double counting = 18949.78222431 -18805.34556489
entropy T*S EENTRO = 0.01194809
eigenvalues EBANDS = -2149.43571534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78056174 eV
energy without entropy = -381.79250983 energy(sigma->0) = -381.78454444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9319356E-02 (-0.2527681E-03)
number of electron 184.0000088 magnetization
augmentation part 6.1553028 magnetization
Broyden mixing:
rms(total) = 0.57614E-02 rms(broyden)= 0.57589E-02
rms(prec ) = 0.87176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7446
5.1280 2.4941 2.4941 1.0916 1.0916 0.9738 1.0080 1.0080 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21341.53371956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72070989
PAW double counting = 18943.26948682 -18798.82728020
entropy T*S EENTRO = 0.01189015
eigenvalues EBANDS = -2141.04998675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.78988110 eV
energy without entropy = -381.80177125 energy(sigma->0) = -381.79384448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8800050E-02 (-0.1192933E-03)
number of electron 184.0000088 magnetization
augmentation part 6.1550081 magnetization
Broyden mixing:
rms(total) = 0.46541E-02 rms(broyden)= 0.46531E-02
rms(prec ) = 0.61029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8047
5.8402 2.7216 2.3600 1.2365 1.2365 1.3537 1.1074 1.1074 1.0137 1.0137
0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21346.85856310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74389354
PAW double counting = 18943.71550174 -18799.27292364
entropy T*S EENTRO = 0.01187317
eigenvalues EBANDS = -2135.75748141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79868115 eV
energy without entropy = -381.81055432 energy(sigma->0) = -381.80263887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9288752E-02 (-0.1061188E-03)
number of electron 184.0000088 magnetization
augmentation part 6.1550026 magnetization
Broyden mixing:
rms(total) = 0.42472E-02 rms(broyden)= 0.42450E-02
rms(prec ) = 0.50185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7686
6.0522 2.9609 2.3665 1.5777 1.2291 1.2291 1.1078 1.1078 0.9857 0.9857
0.8102 0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21348.77680710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73520855
PAW double counting = 18947.16792356 -18802.72415387
entropy T*S EENTRO = 0.01188202
eigenvalues EBANDS = -2133.84104161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.80796990 eV
energy without entropy = -381.81985192 energy(sigma->0) = -381.81193058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5446803E-02 (-0.2407021E-04)
number of electron 184.0000088 magnetization
augmentation part 6.1546219 magnetization
Broyden mixing:
rms(total) = 0.30561E-02 rms(broyden)= 0.30557E-02
rms(prec ) = 0.35901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8443
6.8473 3.2846 2.2885 2.2885 1.0110 1.0110 1.2068 1.2068 0.8894 0.9330
0.9330 1.0383 1.0383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21349.57356713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73115104
PAW double counting = 18953.63496947 -18809.19232826
entropy T*S EENTRO = 0.01187151
eigenvalues EBANDS = -2133.04453189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81341671 eV
energy without entropy = -381.82528822 energy(sigma->0) = -381.81737388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3787457E-02 (-0.2811525E-04)
number of electron 184.0000088 magnetization
augmentation part 6.1547555 magnetization
Broyden mixing:
rms(total) = 0.13325E-02 rms(broyden)= 0.13311E-02
rms(prec ) = 0.17807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
7.4145 3.8562 2.4011 2.4011 1.0130 1.0130 1.1579 1.1579 1.1545 0.9354
0.9689 0.9689 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.24640248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72649009
PAW double counting = 18957.04647859 -18812.60291233
entropy T*S EENTRO = 0.01186073
eigenvalues EBANDS = -2132.37173730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81720416 eV
energy without entropy = -381.82906489 energy(sigma->0) = -381.82115774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2754791E-02 (-0.1615007E-04)
number of electron 184.0000088 magnetization
augmentation part 6.1547152 magnetization
Broyden mixing:
rms(total) = 0.11573E-02 rms(broyden)= 0.11568E-02
rms(prec ) = 0.13599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
7.7076 4.1647 2.4933 2.4933 1.0007 1.0007 1.1122 1.1122 1.1640 1.1640
1.1850 1.1850 1.0032 0.8639 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.46002702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72049475
PAW double counting = 18958.53905733 -18814.09549808
entropy T*S EENTRO = 0.01186634
eigenvalues EBANDS = -2132.15487083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81995895 eV
energy without entropy = -381.83182529 energy(sigma->0) = -381.82391440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9125039E-03 (-0.2492851E-05)
number of electron 184.0000088 magnetization
augmentation part 6.1546981 magnetization
Broyden mixing:
rms(total) = 0.86087E-03 rms(broyden)= 0.86078E-03
rms(prec ) = 0.10017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
8.0087 4.4667 2.5685 2.5685 1.8885 1.0386 1.0386 1.1304 1.1304 1.1603
1.1603 1.0471 1.0471 0.8912 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.54707505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71906642
PAW double counting = 18957.67127005 -18813.22754721
entropy T*S EENTRO = 0.01186800
eigenvalues EBANDS = -2132.06747221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82087146 eV
energy without entropy = -381.83273945 energy(sigma->0) = -381.82482746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7461725E-03 (-0.4536493E-05)
number of electron 184.0000088 magnetization
augmentation part 6.1546438 magnetization
Broyden mixing:
rms(total) = 0.55003E-03 rms(broyden)= 0.54947E-03
rms(prec ) = 0.63543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9434
8.0436 5.0484 2.6589 2.6589 2.0983 1.0567 1.0567 1.2531 1.2531 1.0792
1.0792 1.0531 1.0531 0.9498 0.9498 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.62863315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71869994
PAW double counting = 18956.41824875 -18811.97467700
entropy T*S EENTRO = 0.01186867
eigenvalues EBANDS = -2131.98614338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82161763 eV
energy without entropy = -381.83348630 energy(sigma->0) = -381.82557385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2514335E-03 (-0.4935400E-06)
number of electron 184.0000088 magnetization
augmentation part 6.1546437 magnetization
Broyden mixing:
rms(total) = 0.31364E-03 rms(broyden)= 0.31360E-03
rms(prec ) = 0.38425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
8.4303 5.3328 2.9847 2.5598 2.1829 1.1027 1.1027 1.1047 1.1047 1.2567
1.2567 1.0807 1.0807 0.9463 0.9418 0.9418 0.9692 0.9692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.65141415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71830610
PAW double counting = 18956.06174028 -18811.61822057
entropy T*S EENTRO = 0.01186809
eigenvalues EBANDS = -2131.96316736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82186906 eV
energy without entropy = -381.83373716 energy(sigma->0) = -381.82582509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1687791E-03 (-0.9378394E-06)
number of electron 184.0000088 magnetization
augmentation part 6.1547162 magnetization
Broyden mixing:
rms(total) = 0.26991E-03 rms(broyden)= 0.26963E-03
rms(prec ) = 0.31005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
8.5126 5.5514 3.2766 2.5088 2.3206 1.4988 1.1040 1.1040 1.2772 1.2772
1.0208 1.0208 1.0756 1.0756 0.9967 0.9967 0.9217 0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.68055246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71821609
PAW double counting = 18955.79203356 -18811.34842513
entropy T*S EENTRO = 0.01186786
eigenvalues EBANDS = -2131.93419632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82203784 eV
energy without entropy = -381.83390570 energy(sigma->0) = -381.82599380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8637183E-04 (-0.2797781E-06)
number of electron 184.0000088 magnetization
augmentation part 6.1546867 magnetization
Broyden mixing:
rms(total) = 0.12352E-03 rms(broyden)= 0.12349E-03
rms(prec ) = 0.15625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
8.6814 5.8477 3.6273 2.4488 2.4488 1.9955 1.1321 1.1321 1.0526 1.0526
1.2678 1.2678 1.1059 1.1059 0.9208 0.9208 0.9685 0.9685 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.71175874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71881930
PAW double counting = 18955.74101227 -18811.29753178
entropy T*S EENTRO = 0.01186838
eigenvalues EBANDS = -2131.90355220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82212421 eV
energy without entropy = -381.83399260 energy(sigma->0) = -381.82608034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5034987E-04 (-0.3412979E-06)
number of electron 184.0000088 magnetization
augmentation part 6.1546460 magnetization
Broyden mixing:
rms(total) = 0.27969E-03 rms(broyden)= 0.27960E-03
rms(prec ) = 0.29394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9702
8.6563 6.1655 3.7267 2.5301 2.5301 2.1808 1.0645 1.0645 1.2999 1.2999
1.1059 1.1059 1.0690 1.0690 0.9862 0.9862 0.9177 0.8962 0.8962 0.9120
0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.72363626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71889073
PAW double counting = 18955.85786720 -18811.41440060
entropy T*S EENTRO = 0.01186881
eigenvalues EBANDS = -2131.89178298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82217456 eV
energy without entropy = -381.83404337 energy(sigma->0) = -381.82613083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1866671E-04 (-0.9247985E-07)
number of electron 184.0000088 magnetization
augmentation part 6.1546474 magnetization
Broyden mixing:
rms(total) = 0.17063E-03 rms(broyden)= 0.17062E-03
rms(prec ) = 0.18111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9846
8.6406 6.4933 3.9969 2.5727 2.5727 2.1473 1.1250 1.1250 1.2646 1.2646
1.0446 1.0446 1.2684 1.2214 1.2214 1.0661 1.0661 0.8939 0.8939 0.9483
0.9483 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.72037521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71870023
PAW double counting = 18955.96609089 -18811.52256145
entropy T*S EENTRO = 0.01186909
eigenvalues EBANDS = -2131.89493534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82219323 eV
energy without entropy = -381.83406232 energy(sigma->0) = -381.82614959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1423411E-04 (-0.2960933E-06)
number of electron 184.0000088 magnetization
augmentation part 6.1547016 magnetization
Broyden mixing:
rms(total) = 0.22007E-03 rms(broyden)= 0.21986E-03
rms(prec ) = 0.22916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
8.6757 6.7154 4.2018 2.7364 2.5659 1.9296 1.0584 1.0584 1.3922 1.3922
1.0192 1.0192 1.3654 1.1128 1.1128 1.1415 1.1415 0.9476 0.9476 0.9401
0.8662 0.8299 0.8299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.71483017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71844116
PAW double counting = 18955.95001589 -18811.50639507
entropy T*S EENTRO = 0.01186890
eigenvalues EBANDS = -2131.90032672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82220746 eV
energy without entropy = -381.83407636 energy(sigma->0) = -381.82616376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5302460E-05 (-0.6050844E-07)
number of electron 184.0000088 magnetization
augmentation part 6.1547016 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14993.37731295
-Hartree energ DENC = -21350.72080837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71857618
PAW double counting = 18955.96632587 -18811.52277268
entropy T*S EENTRO = 0.01186878
eigenvalues EBANDS = -2131.89442109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82221277 eV
energy without entropy = -381.83408155 energy(sigma->0) = -381.82616903
--------------------------------------------------------------------------------------------------------
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 -57.4153 2 -57.4079 3 -57.9113 4 -57.8088 5 -57.4298
6 -57.9396 7 -92.9605 8 -93.3821 9 -92.8801 10 -92.8440
11 -92.7724 12 -93.2892 13 -93.6521 14 -93.1917 15 -92.9699
16 -92.9464 17 -79.3756 18 -79.6550 19 -80.3880 20 -80.1832
21 -79.6400 22 -79.9008 23 -80.3540 24 -80.2797 25 -71.8188
26 -72.2537 27 -71.9856 28 -72.0972 29 -72.3201 30 -72.4086
31 -41.6385 32 -41.5139 33 -43.4404 34 -41.1950 35 -41.1616
36 -41.2571 37 -41.7199 38 -41.7581 39 -41.6902 40 -44.6207
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46 -39.6641 47 -39.8403 48 -42.9725 49 -42.9428 50 -42.2982
51 -44.0749 52 -41.8274 53 -41.7831 54 -43.6985 55 -41.6918
56 -41.1443 57 -41.3340 58 -41.6630 59 -41.6997 60 -41.5950
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66 -39.8064 67 -39.8954 68 -39.9515 69 -43.0810 70 -43.0599
71 -43.1001 72 -43.1215
E-fermi : -4.7577 XC(G=0): -1.0261 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9367 2.00000
3 -24.4996 2.00000
4 -24.3901 2.00000
5 -24.2215 2.00000
6 -24.1139 2.00000
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24 -13.1892 2.00000
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88 -5.6238 2.00000
89 -5.4803 2.00000
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91 -5.3121 2.00063
92 -4.9258 1.99936
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97 -0.2127 -0.00000
98 -0.1298 -0.00000
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107 0.4645 -0.00000
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109 0.5430 -0.00000
110 0.5778 0.00000
111 0.5956 0.00000
112 0.6802 0.00000
113 0.6871 0.00000
114 0.7115 0.00000
115 0.7605 0.00000
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120 0.8543 0.00000
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122 0.9123 0.00000
123 0.9613 0.00000
124 0.9897 0.00000
125 1.0170 0.00000
126 1.0758 0.00000
127 1.0861 0.00000
128 1.0970 0.00000
129 1.1497 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
10.171 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.002
13.524 17.983 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.307 0.002 -0.003 8.426 -0.003 0.005
0.003 0.004 0.002 -4.305 0.001 -0.003 8.423 -0.001
-0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.414
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-0.010 -0.013 -0.003 8.423 -0.001 0.005 -18.614 0.003
0.002 0.003 0.005 -0.001 8.414 -0.010 0.003 -18.598
total augmentation occupancy for first ion, spin component: 1
7.385 -3.150 0.087 0.187 -0.013 0.013 0.030 -0.002
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0.087 -0.066 1.595 -0.003 -0.008 0.138 -0.003 0.006
0.187 -0.149 -0.003 1.598 0.011 -0.003 0.134 -0.001
-0.013 0.020 -0.008 0.011 1.635 0.006 -0.001 0.127
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0.030 -0.017 -0.003 0.134 -0.001 -0.001 0.011 -0.000
-0.002 0.001 0.006 -0.001 0.127 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 4623.79947 4496.43266 5873.13280 533.84602 -544.15249 1159.50259
Hartree 6587.57904 6613.86521 8149.28458 503.90215 -462.06361 1134.03756
E(xc) -723.96999 -724.62722 -724.57796 0.13125 -0.36220 -0.09854
Local -13186.33498-13099.13668-16004.27503 -1042.73811 984.48150 -2295.63459
n-local -65.67702 -62.53170 -66.16523 -1.90112 0.71538 -1.00077
augment 10.70820 10.45021 9.92182 -0.04213 1.45589 -0.18342
Kinetic 2739.95066 2741.95980 2737.91736 4.76249 20.73784 0.63312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1818669 -10.8249776 -11.9989141 -2.0394589 0.8123103 -2.7440512
in kB -0.2103956 -1.9270593 -2.1360431 -0.3630639 0.1446072 -0.4884952
external PRESSURE = -1.4244993 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.286E+02 -.462E+02 -.266E+02 -.341E-12 -.355E-12 -.178E-12 -.286E+02 0.462E+02 0.266E+02 0.420E-03 -.108E-02 -.182E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64758 10.51625 5.05414 -0.222278 -0.025791 -0.079768
8.23373 7.89872 4.35378 -0.067535 -0.073329 -0.054336
4.33098 9.09019 3.58523 -0.063467 0.016183 -0.032878
19.62258 12.88719 7.13008 -0.811022 0.341426 0.229386
16.94689 11.62338 7.85700 -0.756389 -1.090152 -0.941871
17.68380 15.50929 7.10905 0.080206 -0.063461 -0.003449
8.23328 9.76111 4.42301 -0.146031 -0.037951 0.080729
5.25748 10.69346 3.85405 0.011191 -0.108117 0.072541
10.86778 10.70686 5.55230 -0.264235 0.018961 0.014686
13.29484 9.36646 5.12398 0.215941 0.468171 0.049084
11.39492 8.35422 7.42445 0.015575 0.136642 -0.170430
18.34057 11.56311 6.64646 0.131494 0.262405 -0.476355
19.21208 14.59332 6.43084 -0.365359 0.143153 -0.148987
18.94260 8.45230 6.36117 0.218205 -0.325866 -0.167802
16.91513 6.45407 5.29969 -0.030068 0.462218 -0.102259
16.77925 7.35064 8.21316 0.522114 0.029528 0.646269
8.64164 10.36028 2.93892 -0.011886 0.014764 -0.003289
9.30097 10.27620 5.56558 -0.281247 -0.130435 0.234610
5.99853 11.23970 2.45718 -0.251458 0.207270 -0.350042
4.19222 11.89079 4.29385 -0.366407 0.038278 0.067579
17.66910 11.78842 5.12918 0.352858 0.035753 0.191098
18.92115 10.03459 6.77805 0.064412 0.026375 -0.087819
18.98377 14.35340 4.78566 0.166478 -0.249028 0.190418
20.52764 15.60520 6.59295 -0.013480 -0.403543 -0.545243
11.83383 9.33984 6.03104 -0.519332 -0.480489 0.483750
10.58239 9.15459 8.71849 0.095861 0.149550 0.034431
13.34037 11.07637 4.75283 5.675958 -2.670773 -2.157792
17.51837 7.47760 6.62736 -0.162649 -0.119092 -0.167681
17.87109 7.72363 9.52991 -0.540515 -0.301087 -0.532746
17.93367 5.19564 4.71177 0.126817 -0.064746 0.045048
6.32697 9.94655 5.94020 -0.073621 -0.022563 0.035333
6.92845 11.52111 5.41278 -0.019783 0.012405 -0.020080
7.90992 10.83162 2.48983 -0.014335 0.006753 -0.005228
8.07428 7.43480 5.33785 -0.006283 0.025796 0.020705
9.18610 7.51891 3.95345 0.009479 0.043254 0.003141
7.43570 7.55443 3.67642 0.018032 -0.046318 0.010372
3.53531 9.21465 2.83558 -0.035523 -0.044445 -0.017151
3.86479 8.75057 4.52426 -0.014399 -0.009869 -0.020284
4.99716 8.28500 3.24031 0.006687 0.032394 -0.007018
5.42855 11.67817 1.79410 0.225900 -0.160262 0.240964
3.34557 11.60965 4.68318 0.158790 0.090856 -0.084247
11.28634 11.12316 4.18758 -0.714789 -0.099576 0.004026
11.04499 11.87378 6.48289 -0.071563 -0.116681 0.025870
14.41697 8.96178 6.00330 0.280815 -0.099174 0.090193
13.40953 8.46398 3.89808 -0.266706 0.413652 0.287813
10.45486 7.30571 6.97044 -0.136662 -0.187169 -0.042769
12.61709 7.74399 8.01737 0.123253 0.035048 -0.126302
9.63825 9.49423 8.58700 -0.311104 -0.009729 -0.109600
11.05392 9.76212 9.38399 0.203754 -0.056090 -0.054783
14.32959 11.43685 4.75763 -0.901794 -0.264750 -0.143459
12.79759 11.74236 5.13427 -2.247910 2.917076 1.706391
19.41111 12.93851 8.21668 0.098441 0.153407 0.029346
20.71364 12.76737 7.07734 -0.059865 -0.355477 -0.435862
18.05494 12.47841 4.54965 0.011038 -0.071827 0.281165
17.19933 11.94469 8.84369 0.158724 0.328465 0.928368
16.56265 10.57161 7.89824 0.116768 0.515609 0.190456
16.11791 12.19939 7.44242 -0.190223 0.365587 0.129927
17.63396 16.52108 6.66695 0.150452 -0.088709 -0.042988
17.71117 15.65398 8.19934 0.078343 -0.060581 0.078933
16.71020 15.04393 6.87889 0.211308 -0.190440 -0.036264
19.15193 15.07654 4.16599 0.026270 0.160180 0.017212
20.53324 16.17834 7.35911 0.044092 0.456383 0.505259
19.20763 8.33120 4.89187 0.051325 -0.018454 0.040775
20.08769 7.95983 7.16955 0.066207 -0.222801 -0.035574
15.65944 5.80493 5.78882 0.098837 0.102157 0.075770
16.65911 7.31529 4.09512 0.032027 -0.092204 0.206964
15.68437 8.33168 8.40518 -0.143026 0.100985 -0.088410
16.25814 5.95898 8.39264 0.077087 0.067890 -0.070782
18.00990 8.69492 9.77471 0.079190 0.210599 0.120440
18.68753 7.16214 9.74362 0.110980 -0.041567 -0.018943
18.67055 5.41021 4.04356 -0.012561 0.024038 0.006318
18.20580 4.41278 5.30206 -0.021402 -0.010664 0.007123
-----------------------------------------------------------------------------------
total drift: 0.016757 -0.030268 0.039982
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.8222127674 eV
energy without entropy= -381.8340815484 energy(sigma->0) = -381.82616903
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.505 0.013 2.192
2 0.672 1.506 0.017 2.195
3 0.672 1.505 0.017 2.194
4 0.670 1.475 0.013 2.159
5 0.675 1.524 0.018 2.217
6 0.671 1.491 0.017 2.178
7 0.671 0.974 0.340 1.986
8 0.674 0.969 0.325 1.968
9 0.684 0.987 0.287 1.957
10 0.680 0.975 0.239 1.894
11 0.678 0.980 0.235 1.892
12 0.665 0.952 0.330 1.948
13 0.669 0.938 0.307 1.914
14 0.672 0.963 0.277 1.912
15 0.677 0.968 0.229 1.874
16 0.679 0.972 0.230 1.881
17 1.244 2.950 0.010 4.204
18 1.241 2.980 0.006 4.226
19 1.242 2.948 0.010 4.200
20 1.246 2.943 0.010 4.199
21 1.242 2.942 0.010 4.194
22 1.236 2.982 0.005 4.222
23 1.240 2.954 0.010 4.204
24 1.245 2.951 0.011 4.207
25 0.972 2.210 0.006 3.188
26 0.964 2.236 0.014 3.215
27 0.974 2.257 0.016 3.247
28 0.974 2.182 0.006 3.162
29 0.961 2.233 0.014 3.208
30 0.964 2.234 0.014 3.212
31 0.160 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 0.162 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 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.153 0.001 0.000 0.153
43 0.152 0.001 0.000 0.152
44 0.154 0.001 0.000 0.154
45 0.148 0.001 0.000 0.148
46 0.154 0.001 0.000 0.154
47 0.151 0.001 0.000 0.152
48 0.163 0.004 0.000 0.167
49 0.161 0.004 0.000 0.165
50 0.153 0.003 0.000 0.157
51 0.184 0.006 0.000 0.191
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.168 0.002 0.000 0.171
56 0.157 0.002 0.000 0.160
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.160 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.159 0.006 0.000 0.165
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.151
66 0.150 0.001 0.000 0.150
67 0.153 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.162 0.004 0.000 0.167
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 33.15 55.80 3.04 91.99
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 672.686
User time (sec): 600.257
System time (sec): 72.429
Elapsed time (sec): 674.065
Maximum memory used (kb): 1290308.
Average memory used (kb): N/A
Minor page faults: 366287
Major page faults: 0
Voluntary context switches: 12779