./iterations/neb0_image07_iter15_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 01:22:55
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 35 1.10 36 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 0.640 0.482- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.548 0.583 0.486- 56 1.09 55 1.09 57 1.10 12 1.85
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.365- 45 1.48 44 1.50 27 1.73 25 1.73
11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.87
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 1.50 22 1.64 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.285 0.522 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 1.64 14 1.64
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.73 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.471 0.554 0.367- 51 1.02 50 1.02 10 1.73
28 0.588 0.371 0.448- 14 1.73 15 1.76 16 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 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 0.238- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.558 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 0.456 0.269- 10 1.48
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 0.568 0.326- 27 1.02
51 0.477 0.576 0.427- 27 1.02
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.546 0.572 0.558- 5 1.09
56 0.528 0.544 0.455- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
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 0.612 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)
0.218174480 0.526320950 0.331061400
0.270170860 0.396162490 0.282220920
0.139967650 0.455088870 0.232334470
0.642269850 0.639632530 0.481523030
0.547654290 0.582866020 0.486172940
0.592068650 0.776614450 0.481498580
0.272129170 0.489356310 0.289299090
0.171500190 0.534814000 0.250056400
0.363599150 0.538515840 0.365234670
0.451718250 0.473147910 0.364632800
0.377849680 0.421444110 0.490021890
0.603293030 0.575981100 0.434320410
0.639664580 0.726157710 0.436758850
0.632785580 0.422989150 0.430141150
0.568063830 0.321444830 0.359713280
0.562709660 0.367555460 0.554409880
0.284714910 0.522386970 0.191443290
0.312107480 0.509688270 0.360173990
0.196004210 0.560708810 0.155813930
0.136156630 0.595873370 0.277036660
0.599857520 0.584061950 0.324422910
0.622257480 0.500925020 0.457936780
0.635296650 0.715366960 0.326256750
0.687228290 0.767554960 0.452409600
0.398078810 0.475477770 0.407131570
0.348794260 0.459191060 0.575213080
0.471432040 0.554328190 0.367326120
0.587510570 0.370890190 0.448285930
0.598089530 0.386301620 0.641395870
0.602928270 0.258854060 0.322237480
0.206591930 0.497690630 0.389538010
0.226049380 0.577136810 0.355233770
0.259202030 0.542526600 0.160690110
0.265014560 0.373155400 0.348042300
0.301886850 0.377101330 0.255474340
0.243395380 0.379039760 0.237540760
0.113450250 0.461275740 0.182274910
0.124427170 0.437338510 0.294521190
0.162374880 0.415279400 0.208716710
0.177496430 0.583734780 0.112569250
0.107770080 0.583550720 0.303088530
0.379959060 0.558498320 0.275464870
0.362479810 0.597318120 0.426323670
0.476805220 0.422215020 0.418378790
0.454908560 0.456271080 0.268731460
0.346498040 0.372267810 0.449453690
0.417428260 0.387179140 0.528921190
0.317218180 0.475695300 0.564173510
0.364809540 0.489591200 0.619102290
0.496942380 0.568397900 0.326395890
0.477103490 0.576302040 0.427429590
0.637862030 0.641019180 0.554547860
0.676225150 0.620836760 0.469157700
0.612477840 0.626241080 0.302308080
0.546263320 0.572258520 0.557572810
0.527649150 0.543867090 0.454721780
0.531582290 0.631326720 0.472553500
0.591303650 0.827040160 0.452077340
0.594110640 0.782145760 0.554440840
0.559988800 0.752488550 0.466293000
0.643356890 0.752774800 0.288331850
0.687606370 0.802581390 0.497032720
0.644355230 0.418042050 0.333354990
0.672011610 0.402759610 0.484907670
0.526202360 0.289710290 0.392593040
0.559770550 0.364518190 0.280246630
0.525666180 0.416983370 0.561318620
0.545615340 0.298093270 0.566524600
0.604598690 0.434916350 0.656695770
0.625110240 0.357188570 0.654865550
0.627556850 0.270046950 0.278148710
0.612477670 0.221197760 0.363566500
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)
0.21817448 0.52632095 0.33106140
0.27017086 0.39616249 0.28222092
0.13996765 0.45508887 0.23233447
0.64226985 0.63963253 0.48152303
0.54765429 0.58286602 0.48617294
0.59206865 0.77661445 0.48149858
0.27212917 0.48935631 0.28929909
0.17150019 0.53481400 0.25005640
0.36359915 0.53851584 0.36523467
0.45171825 0.47314791 0.36463280
0.37784968 0.42144411 0.49002189
0.60329303 0.57598110 0.43432041
0.63966458 0.72615771 0.43675885
0.63278558 0.42298915 0.43014115
0.56806383 0.32144483 0.35971328
0.56270966 0.36755546 0.55440988
0.28471491 0.52238697 0.19144329
0.31210748 0.50968827 0.36017399
0.19600421 0.56070881 0.15581393
0.13615663 0.59587337 0.27703666
0.59985752 0.58406195 0.32442291
0.62225748 0.50092502 0.45793678
0.63529665 0.71536696 0.32625675
0.68722829 0.76755496 0.45240960
0.39807881 0.47547777 0.40713157
0.34879426 0.45919106 0.57521308
0.47143204 0.55432819 0.36732612
0.58751057 0.37089019 0.44828593
0.59808953 0.38630162 0.64139587
0.60292827 0.25885406 0.32223748
0.20659193 0.49769063 0.38953801
0.22604938 0.57713681 0.35523377
0.25920203 0.54252660 0.16069011
0.26501456 0.37315540 0.34804230
0.30188685 0.37710133 0.25547434
0.24339538 0.37903976 0.23754076
0.11345025 0.46127574 0.18227491
0.12442717 0.43733851 0.29452119
0.16237488 0.41527940 0.20871671
0.17749643 0.58373478 0.11256925
0.10777008 0.58355072 0.30308853
0.37995906 0.55849832 0.27546487
0.36247981 0.59731812 0.42632367
0.47680522 0.42221502 0.41837879
0.45490856 0.45627108 0.26873146
0.34649804 0.37226781 0.44945369
0.41742826 0.38717914 0.52892119
0.31721818 0.47569530 0.56417351
0.36480954 0.48959120 0.61910229
0.49694238 0.56839790 0.32639589
0.47710349 0.57630204 0.42742959
0.63786203 0.64101918 0.55454786
0.67622515 0.62083676 0.46915770
0.61247784 0.62624108 0.30230808
0.54626332 0.57225852 0.55757281
0.52764915 0.54386709 0.45472178
0.53158229 0.63132672 0.47255350
0.59130365 0.82704016 0.45207734
0.59411064 0.78214576 0.55444084
0.55998880 0.75248855 0.46629300
0.64335689 0.75277480 0.28833185
0.68760637 0.80258139 0.49703272
0.64435523 0.41804205 0.33335499
0.67201161 0.40275961 0.48490767
0.52620236 0.28971029 0.39259304
0.55977055 0.36451819 0.28024663
0.52566618 0.41698337 0.56131862
0.54561534 0.29809327 0.56652460
0.60459869 0.43491635 0.65669577
0.62511024 0.35718857 0.65486555
0.62755685 0.27004695 0.27814871
0.61247767 0.22119776 0.36356650
position of ions in cartesian coordinates (Angst):
6.54523440 10.52641900 4.96592100
8.10512580 7.92324980 4.23331380
4.19902950 9.10177740 3.48501705
19.26809550 12.79265060 7.22284545
16.42962870 11.65732040 7.29259410
17.76205950 15.53228900 7.22247870
8.16387510 9.78712620 4.33948635
5.14500570 10.69628000 3.75084600
10.90797450 10.77031680 5.47852005
13.55154750 9.46295820 5.46949200
11.33549040 8.42888220 7.35032835
18.09879090 11.51962200 6.51480615
19.18993740 14.52315420 6.55138275
18.98356740 8.45978300 6.45211725
17.04191490 6.42889660 5.39569920
16.88128980 7.35110920 8.31614820
8.54144730 10.44773940 2.87164935
9.36322440 10.19376540 5.40260985
5.88012630 11.21417620 2.33720895
4.08469890 11.91746740 4.15554990
17.99572560 11.68123900 4.86634365
18.66772440 10.01850040 6.86905170
19.05889950 14.30733920 4.89385125
20.61684870 15.35109920 6.78614400
11.94236430 9.50955540 6.10697355
10.46382780 9.18382120 8.62819620
14.14296120 11.08656380 5.50989180
17.62531710 7.41780380 6.72428895
17.94268590 7.72603240 9.62093805
18.08784810 5.17708120 4.83356220
6.19775790 9.95381260 5.84307015
6.78148140 11.54273620 5.32850655
7.77606090 10.85053200 2.41035165
7.95043680 7.46310800 5.22063450
9.05660550 7.54202660 3.83211510
7.30186140 7.58079520 3.56311140
3.40350750 9.22551480 2.73412365
3.73281510 8.74677020 4.41781785
4.87124640 8.30558800 3.13075065
5.32489290 11.67469560 1.68853875
3.23310240 11.67101440 4.54632795
11.39877180 11.16996640 4.13197305
10.87439430 11.94636240 6.39485505
14.30415660 8.44430040 6.27568185
13.64725680 9.12542160 4.03097190
10.39494120 7.44535620 6.74180535
12.52284780 7.74358280 7.93381785
9.51654540 9.51390600 8.46260265
10.94428620 9.79182400 9.28653435
14.90827140 11.36795800 4.89593835
14.31310470 11.52604080 6.41144385
19.13586090 12.82038360 8.31821790
20.28675450 12.41673520 7.03736550
18.37433520 12.52482160 4.53462120
16.38789960 11.44517040 8.36359215
15.82947450 10.87734180 6.82082670
15.94746870 12.62653440 7.08830250
17.73910950 16.54080320 6.78116010
17.82331920 15.64291520 8.31661260
16.79966400 15.04977100 6.99439500
19.30070670 15.05549600 4.32497775
20.62819110 16.05162780 7.45549080
19.33065690 8.36084100 5.00032485
20.16034830 8.05519220 7.27361505
15.78607080 5.79420580 5.88889560
16.79311650 7.29036380 4.20369945
15.76998540 8.33966740 8.41977930
16.36846020 5.96186540 8.49786900
18.13796070 8.69832700 9.85043655
18.75330720 7.14377140 9.82298325
18.82670550 5.40093900 4.17223065
18.37433010 4.42395520 5.45349750
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2388
Maximum index for augmentation-charges 1421 (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) : 0.1452379E+04 (-0.4424359E+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 = 15099.29778897
-Hartree energ DENC = -20613.26688700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49408323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03354938
eigenvalues EBANDS = -1103.96217138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.37921662 eV
energy without entropy = 1452.41276601 energy(sigma->0) = 1452.39039975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223352E+04 (-0.1147509E+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 = 15099.29778897
-Hartree energ DENC = -20613.26688700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49408323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05471119
eigenvalues EBANDS = -2327.40263474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.02701383 eV
energy without entropy = 228.97230264 energy(sigma->0) = 229.00877677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5901742E+03 (-0.5867617E+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 = 15099.29778897
-Hartree energ DENC = -20613.26688700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49408323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03443686
eigenvalues EBANDS = -2917.55651528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.14714103 eV
energy without entropy = -361.18157789 energy(sigma->0) = -361.15861998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7177787E+02 (-0.7151241E+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 = 15099.29778897
-Hartree energ DENC = -20613.26688700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49408323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03910918
eigenvalues EBANDS = -2989.33905328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.92500672 eV
energy without entropy = -432.96411590 energy(sigma->0) = -432.93804311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1621318E+01 (-0.1618632E+01)
number of electron 183.9999962 magnetization
augmentation part 8.2824346 magnetization
Broyden mixing:
rms(total) = 0.42672E+01 rms(broyden)= 0.42648E+01
rms(prec ) = 0.44267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -20613.26688700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49408323
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948763
eigenvalues EBANDS = -2990.96074946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54632445 eV
energy without entropy = -434.58581208 energy(sigma->0) = -434.55948699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583448E+02 (-0.1473173E+02)
number of electron 183.9999964 magnetization
augmentation part 6.3900595 magnetization
Broyden mixing:
rms(total) = 0.20830E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1536
1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21041.41883473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.71559587
PAW double counting = 10144.95192050 -9999.46519040
entropy T*S EENTRO = 0.04916447
eigenvalues EBANDS = -2537.08399641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.71184613 eV
energy without entropy = -388.76101060 energy(sigma->0) = -388.72823429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468624E+01 (-0.1321349E+01)
number of electron 183.9999965 magnetization
augmentation part 6.1016820 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21184.97696926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.89634764
PAW double counting = 15077.62700816 -14932.87318706
entropy T*S EENTRO = 0.04098960
eigenvalues EBANDS = -2397.49690578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.24322213 eV
energy without entropy = -385.28421173 energy(sigma->0) = -385.25688533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1425990E+01 (-0.2870808E+00)
number of electron 183.9999964 magnetization
augmentation part 6.1973146 magnetization
Broyden mixing:
rms(total) = 0.43941E+00 rms(broyden)= 0.43932E+00
rms(prec ) = 0.45862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
2.2326 1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21259.29204503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.87202358
PAW double counting = 17324.95249838 -17180.41511085
entropy T*S EENTRO = 0.03962588
eigenvalues EBANDS = -2325.51371874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81723220 eV
energy without entropy = -383.85685808 energy(sigma->0) = -383.83044083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5337536E+00 (-0.1428791E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1705645 magnetization
Broyden mixing:
rms(total) = 0.13277E+00 rms(broyden)= 0.13263E+00
rms(prec ) = 0.15162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
2.2853 1.1200 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21339.35229078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88255747
PAW double counting = 18976.05812860 -18831.82118905
entropy T*S EENTRO = 0.02448570
eigenvalues EBANDS = -2248.61466515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28347864 eV
energy without entropy = -383.30796434 energy(sigma->0) = -383.29164054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1005473E+00 (-0.1775350E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1602978 magnetization
Broyden mixing:
rms(total) = 0.10043E+00 rms(broyden)= 0.10039E+00
rms(prec ) = 0.11876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.2479 1.2553 0.9152 1.0358 1.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21359.50101395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45177052
PAW double counting = 19087.29005548 -18943.03257436
entropy T*S EENTRO = 0.05087086
eigenvalues EBANDS = -2228.98153443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18293131 eV
energy without entropy = -383.23380217 energy(sigma->0) = -383.19988826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3941524E-02 (-0.4286522E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1602515 magnetization
Broyden mixing:
rms(total) = 0.90117E-01 rms(broyden)= 0.89925E-01
rms(prec ) = 0.10409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
2.2571 1.4072 1.0000 1.0000 0.7639 0.7639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21375.08137355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70677733
PAW double counting = 19085.56823794 -18941.25626594
entropy T*S EENTRO = 0.03583695
eigenvalues EBANDS = -2213.69169708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17898978 eV
energy without entropy = -383.21482673 energy(sigma->0) = -383.19093543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2818111E-01 (-0.1344312E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1565196 magnetization
Broyden mixing:
rms(total) = 0.88386E-01 rms(broyden)= 0.88175E-01
rms(prec ) = 0.10236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
2.2762 1.3266 0.8895 0.8895 0.7576 0.7576 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21384.16757407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90828447
PAW double counting = 19102.63505500 -18958.30822587
entropy T*S EENTRO = 0.05060828
eigenvalues EBANDS = -2204.80845105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15080867 eV
energy without entropy = -383.20141695 energy(sigma->0) = -383.16767810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1203587E-01 (-0.6527594E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1560377 magnetization
Broyden mixing:
rms(total) = 0.71050E-01 rms(broyden)= 0.70941E-01
rms(prec ) = 0.84674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0136
2.2219 1.4756 1.0099 1.0099 0.7036 0.7036 0.5606 0.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21385.48228871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93282108
PAW double counting = 19105.16332362 -18960.83526387
entropy T*S EENTRO = 0.05466520
eigenvalues EBANDS = -2203.51152469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13877280 eV
energy without entropy = -383.19343800 energy(sigma->0) = -383.15699453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.6082372E-02 (-0.4136102E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1542583 magnetization
Broyden mixing:
rms(total) = 0.54699E-01 rms(broyden)= 0.54461E-01
rms(prec ) = 0.68538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.3002 2.3002 1.0993 1.0993 0.7092 0.7092 0.7737 0.5705 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21390.67514184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00212528
PAW double counting = 19085.68640943 -18941.34024852
entropy T*S EENTRO = 0.04859946
eigenvalues EBANDS = -2198.39392881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13269043 eV
energy without entropy = -383.18128989 energy(sigma->0) = -383.14889025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6853035E-02 (-0.2976551E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1524739 magnetization
Broyden mixing:
rms(total) = 0.85299E-01 rms(broyden)= 0.85170E-01
rms(prec ) = 0.96877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
2.5521 2.5521 1.0993 1.0993 0.8171 0.8171 0.6311 0.6311 0.3433 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21411.83476942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31940598
PAW double counting = 19058.57097706 -18914.16830744
entropy T*S EENTRO = 0.05404809
eigenvalues EBANDS = -2177.60668623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12583739 eV
energy without entropy = -383.17988548 energy(sigma->0) = -383.14385342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1122318E-01 (-0.6765448E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1529334 magnetization
Broyden mixing:
rms(total) = 0.20708E-01 rms(broyden)= 0.20254E-01
rms(prec ) = 0.28796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.6805 2.6805 1.0726 1.0726 0.6237 0.6237 0.8127 0.7328 0.6423 0.4541
0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21420.51822410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45247626
PAW double counting = 19054.35649634 -18909.93935996
entropy T*S EENTRO = 0.04989087
eigenvalues EBANDS = -2169.05538821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11461422 eV
energy without entropy = -383.16450509 energy(sigma->0) = -383.13124451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4590314E-02 (-0.6164211E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1509634 magnetization
Broyden mixing:
rms(total) = 0.13739E-01 rms(broyden)= 0.13705E-01
rms(prec ) = 0.21220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1310
3.3060 2.5335 1.1555 1.1555 1.0435 1.0435 0.6096 0.6096 0.8171 0.4940
0.4940 0.3101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21427.53116612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54084926
PAW double counting = 19046.20041189 -18901.77695932
entropy T*S EENTRO = 0.04997130
eigenvalues EBANDS = -2162.14180611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11920453 eV
energy without entropy = -383.16917583 energy(sigma->0) = -383.13586163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9216786E-02 (-0.3379021E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1496589 magnetization
Broyden mixing:
rms(total) = 0.12283E-01 rms(broyden)= 0.12273E-01
rms(prec ) = 0.16830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2090
3.8461 2.4019 2.0122 1.1962 1.0480 0.9375 0.9375 0.6123 0.6123 0.6771
0.6771 0.4482 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21438.36193342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64265789
PAW double counting = 19029.05327134 -18884.62104801
entropy T*S EENTRO = 0.04981973
eigenvalues EBANDS = -2151.43068342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12842131 eV
energy without entropy = -383.17824105 energy(sigma->0) = -383.14502789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1233128E-01 (-0.4062498E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1485179 magnetization
Broyden mixing:
rms(total) = 0.15561E-01 rms(broyden)= 0.15550E-01
rms(prec ) = 0.18362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
4.6898 2.4582 2.2582 1.0894 1.0894 1.2114 1.0179 1.0179 0.6083 0.6083
0.6469 0.6152 0.4598 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21447.13826354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70457095
PAW double counting = 19022.37503187 -18877.94370098
entropy T*S EENTRO = 0.05001344
eigenvalues EBANDS = -2142.72789890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14075260 eV
energy without entropy = -383.19076604 energy(sigma->0) = -383.15742374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8119175E-02 (-0.3428399E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1497118 magnetization
Broyden mixing:
rms(total) = 0.76818E-02 rms(broyden)= 0.76119E-02
rms(prec ) = 0.89080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
4.8898 2.4003 2.4003 1.3585 1.3585 1.0467 1.0467 0.8940 0.8940 0.6090
0.6090 0.6928 0.5951 0.4578 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21451.52707328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71067105
PAW double counting = 19016.06832891 -18871.63242027
entropy T*S EENTRO = 0.05085468
eigenvalues EBANDS = -2138.35872744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14887177 eV
energy without entropy = -383.19972645 energy(sigma->0) = -383.16582333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5586279E-02 (-0.6702470E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1498235 magnetization
Broyden mixing:
rms(total) = 0.10483E-01 rms(broyden)= 0.10466E-01
rms(prec ) = 0.11911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
5.7168 2.5150 2.5150 1.3573 1.3573 1.0218 1.0218 1.1111 0.9549 0.9549
0.6085 0.6085 0.6727 0.6086 0.4581 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21452.96284697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71412845
PAW double counting = 19021.40242214 -18876.96671230
entropy T*S EENTRO = 0.05106696
eigenvalues EBANDS = -2136.93201090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15445805 eV
energy without entropy = -383.20552501 energy(sigma->0) = -383.17148037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3804539E-02 (-0.2627806E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1496481 magnetization
Broyden mixing:
rms(total) = 0.53442E-02 rms(broyden)= 0.53385E-02
rms(prec ) = 0.62070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
6.4815 2.7918 2.2781 1.6923 1.6923 0.6088 0.6088 1.0383 1.0383 1.0438
1.0438 0.9585 0.9585 0.7048 0.5959 0.4583 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21454.13305168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71235692
PAW double counting = 19023.55916896 -18879.12277810
entropy T*S EENTRO = 0.05065719
eigenvalues EBANDS = -2135.76411045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15826259 eV
energy without entropy = -383.20891978 energy(sigma->0) = -383.17514832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4636477E-02 (-0.2646073E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1492039 magnetization
Broyden mixing:
rms(total) = 0.26282E-02 rms(broyden)= 0.26072E-02
rms(prec ) = 0.30916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
7.1323 3.3222 2.3403 1.9366 1.3574 1.3574 1.0767 1.0767 0.6088 0.6088
1.0317 1.0317 0.9208 0.9208 0.6569 0.6123 0.4580 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21454.98509476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70807354
PAW double counting = 19026.83168856 -18882.39505507
entropy T*S EENTRO = 0.05037741
eigenvalues EBANDS = -2134.91238332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16289907 eV
energy without entropy = -383.21327647 energy(sigma->0) = -383.17969154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2695014E-02 (-0.1216948E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1491842 magnetization
Broyden mixing:
rms(total) = 0.19570E-02 rms(broyden)= 0.19540E-02
rms(prec ) = 0.22461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
7.3236 3.6529 2.2203 2.2203 1.4587 1.4587 1.1138 1.1138 0.6088 0.6088
0.9732 0.9732 0.9811 0.9811 0.8468 0.6954 0.6008 0.4581 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.29045604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70204497
PAW double counting = 19028.88886228 -18884.45242957
entropy T*S EENTRO = 0.05034017
eigenvalues EBANDS = -2134.60345046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16559408 eV
energy without entropy = -383.21593425 energy(sigma->0) = -383.18237414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1447215E-02 (-0.6877774E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1492404 magnetization
Broyden mixing:
rms(total) = 0.14811E-02 rms(broyden)= 0.14767E-02
rms(prec ) = 0.17004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
7.6691 4.1616 2.4425 2.4425 1.6161 1.6161 1.0885 1.0885 0.6088 0.6088
0.9955 0.9955 1.1441 1.0288 0.9208 0.9208 0.6809 0.6030 0.4581 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.36651563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69839788
PAW double counting = 19028.87601992 -18884.43952507
entropy T*S EENTRO = 0.05032032
eigenvalues EBANDS = -2134.52523328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16704130 eV
energy without entropy = -383.21736162 energy(sigma->0) = -383.18381474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1030816E-02 (-0.5033479E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1492225 magnetization
Broyden mixing:
rms(total) = 0.78850E-03 rms(broyden)= 0.78171E-03
rms(prec ) = 0.89129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5941
7.8905 4.6093 2.5115 2.5115 1.7044 1.7044 1.1197 1.1197 0.6088 0.6088
1.1473 1.1473 1.0077 1.0077 0.9442 0.8934 0.8934 0.6744 0.6042 0.4581
0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.46972659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69712536
PAW double counting = 19028.53194213 -18884.09557739
entropy T*S EENTRO = 0.05042089
eigenvalues EBANDS = -2134.42175107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16807211 eV
energy without entropy = -383.21849300 energy(sigma->0) = -383.18487908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3391281E-03 (-0.1171487E-05)
number of electron 183.9999964 magnetization
augmentation part 6.1491675 magnetization
Broyden mixing:
rms(total) = 0.88325E-03 rms(broyden)= 0.88208E-03
rms(prec ) = 0.10039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6086
8.2147 4.8818 2.5811 2.5811 1.6902 1.6902 0.6088 0.6088 1.1208 1.1208
1.1852 1.1852 1.0576 1.0576 1.1804 0.9085 0.9085 0.3103 0.4581 0.6028
0.6851 0.7509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.51266094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69695081
PAW double counting = 19028.47026928 -18884.03401663
entropy T*S EENTRO = 0.05037001
eigenvalues EBANDS = -2134.37881834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16841124 eV
energy without entropy = -383.21878125 energy(sigma->0) = -383.18520124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1719038E-03 (-0.6656690E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1491835 magnetization
Broyden mixing:
rms(total) = 0.56092E-03 rms(broyden)= 0.56045E-03
rms(prec ) = 0.63099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
8.4068 5.2444 2.7999 2.4820 1.7249 1.7249 1.7384 1.1199 1.1199 1.2760
1.2760 0.6088 0.6088 1.0265 1.0265 0.9478 0.9478 0.3103 0.4581 0.8058
0.8058 0.6040 0.6706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.54614741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69687591
PAW double counting = 19028.23772005 -18883.80142150
entropy T*S EENTRO = 0.05039808
eigenvalues EBANDS = -2134.34550284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16858314 eV
energy without entropy = -383.21898123 energy(sigma->0) = -383.18538251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1202408E-03 (-0.6335087E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1492205 magnetization
Broyden mixing:
rms(total) = 0.45197E-03 rms(broyden)= 0.45016E-03
rms(prec ) = 0.50502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
8.5208 5.3754 3.0113 2.5310 2.2138 1.7145 1.7145 0.6088 0.6088 1.1098
1.1098 1.1521 1.1521 1.0144 1.0144 1.0591 1.0591 0.8820 0.8820 0.8231
0.6778 0.6035 0.4581 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.56094470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69680533
PAW double counting = 19028.18292255 -18883.74656726
entropy T*S EENTRO = 0.05042088
eigenvalues EBANDS = -2134.33083476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16870339 eV
energy without entropy = -383.21912426 energy(sigma->0) = -383.18551034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6324123E-04 (-0.2201657E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1492004 magnetization
Broyden mixing:
rms(total) = 0.25139E-03 rms(broyden)= 0.25091E-03
rms(prec ) = 0.28485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
8.5359 5.7176 3.1511 2.5678 1.9666 1.9666 1.5152 1.5152 1.1501 1.1501
0.6088 0.6088 1.2841 1.2841 1.0059 1.0059 0.3103 1.0867 0.4581 0.8967
0.8967 0.6036 0.6771 0.7922 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.57367953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69698490
PAW double counting = 19028.11197672 -18883.67568898
entropy T*S EENTRO = 0.05040482
eigenvalues EBANDS = -2134.31825912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16876663 eV
energy without entropy = -383.21917144 energy(sigma->0) = -383.18556823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3053926E-04 (-0.2220979E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1491541 magnetization
Broyden mixing:
rms(total) = 0.25328E-03 rms(broyden)= 0.25199E-03
rms(prec ) = 0.27380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
8.5768 5.9887 3.3223 2.5805 2.1015 2.1015 1.4347 1.3523 1.3523 0.6088
0.6088 1.0322 1.0322 1.0528 1.0528 1.0101 1.0101 0.3103 1.1401 0.4581
1.0426 0.9044 0.9044 0.6036 0.6760 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.57790814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69707699
PAW double counting = 19028.17359709 -18883.73734756
entropy T*S EENTRO = 0.05038433
eigenvalues EBANDS = -2134.31409445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16879717 eV
energy without entropy = -383.21918150 energy(sigma->0) = -383.18559194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1736127E-04 (-0.1217919E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1491717 magnetization
Broyden mixing:
rms(total) = 0.21809E-03 rms(broyden)= 0.21753E-03
rms(prec ) = 0.24483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
8.6333 6.1434 3.5775 2.4582 2.3376 2.3376 1.2251 1.2251 1.4559 1.4559
1.1490 1.1490 0.6088 0.6088 1.2928 1.0077 1.0077 1.1020 0.9673 0.9673
0.8832 0.8832 0.3103 0.4581 0.6036 0.6768 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.57815653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69687161
PAW double counting = 19028.12919109 -18883.69287350
entropy T*S EENTRO = 0.05040136
eigenvalues EBANDS = -2134.31374313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16881453 eV
energy without entropy = -383.21921588 energy(sigma->0) = -383.18561498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1392456E-04 (-0.1407208E-06)
number of electron 183.9999964 magnetization
augmentation part 6.1492153 magnetization
Broyden mixing:
rms(total) = 0.27535E-03 rms(broyden)= 0.27525E-03
rms(prec ) = 0.30054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
8.6978 6.3642 3.7961 2.4676 2.4094 2.4094 1.7240 1.7240 1.1078 1.1078
0.6088 0.6088 1.2342 1.0157 1.0157 1.0778 1.0778 0.8632 0.8632 0.3103
1.0594 0.4581 0.9250 0.9250 0.6036 0.6758 0.7946 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.57864975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69672490
PAW double counting = 19028.09238087 -18883.65599955
entropy T*S EENTRO = 0.05040190
eigenvalues EBANDS = -2134.31318139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16882845 eV
energy without entropy = -383.21923035 energy(sigma->0) = -383.18562908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5401635E-05 (-0.3614725E-07)
number of electron 183.9999964 magnetization
augmentation part 6.1492153 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15099.29778897
-Hartree energ DENC = -21455.58187811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69682211
PAW double counting = 19028.07710663 -18883.64075913
entropy T*S EENTRO = 0.05039553
eigenvalues EBANDS = -2134.31001544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16883385 eV
energy without entropy = -383.21922938 energy(sigma->0) = -383.18563236
--------------------------------------------------------------------------------------------------------
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 -57.5666 2 -57.4028 3 -57.9534 4 -57.6441 5 -57.5274
6 -58.0369 7 -93.0450 8 -93.5060 9 -93.0208 10 -92.7599
11 -92.7382 12 -93.1854 13 -93.5958 14 -93.1371 15 -92.7999
16 -92.7731 17 -79.3456 18 -79.6832 19 -80.4174 20 -80.2343
21 -79.6027 22 -79.8490 23 -80.5221 24 -80.3082 25 -71.9646
26 -72.1771 27 -72.2317 28 -71.9231 29 -72.1442 30 -72.2924
31 -41.6842 32 -41.5905 33 -43.3924 34 -41.1985 35 -41.1541
36 -41.2599 37 -41.7503 38 -41.7853 39 -41.7193 40 -44.7416
41 -44.6809 42 -39.7189 43 -39.7103 44 -39.7642 45 -39.7795
46 -39.6850 47 -39.7752 48 -42.8923 49 -42.9106 50 -42.8813
51 -43.0043 52 -41.7947 53 -41.7208 54 -43.5981 55 -41.5055
56 -41.5462 57 -41.6045 58 -41.8283 59 -41.8582 60 -41.8074
61 -44.8390 62 -44.7512 63 -39.9155 64 -39.8360 65 -39.8206
66 -39.7978 67 -39.7297 68 -39.7802 69 -42.8871 70 -42.8875
71 -43.0184 72 -43.0358
E-fermi : -5.1658 XC(G=0): -1.0217 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0813 2.00000
2 -24.9952 2.00000
3 -24.5330 2.00000
4 -24.4398 2.00000
5 -24.2181 2.00000
6 -24.0396 2.00000
7 -23.7063 2.00000
8 -23.5069 2.00000
9 -20.6127 2.00000
10 -20.5014 2.00000
11 -20.3389 2.00000
12 -20.3066 2.00000
13 -19.5685 2.00000
14 -19.5428 2.00000
15 -17.3449 2.00000
16 -17.2122 2.00000
17 -16.9062 2.00000
18 -16.6820 2.00000
19 -16.4960 2.00000
20 -16.2563 2.00000
21 -13.7467 2.00000
22 -13.5812 2.00000
23 -13.3982 2.00000
24 -13.2168 2.00000
25 -12.8306 2.00000
26 -12.7486 2.00000
27 -12.5862 2.00000
28 -12.5012 2.00000
29 -12.2868 2.00000
30 -12.1287 2.00000
31 -11.7283 2.00000
32 -11.6109 2.00000
33 -11.4310 2.00000
34 -11.3152 2.00000
35 -11.2853 2.00000
36 -11.2299 2.00000
37 -10.5846 2.00000
38 -10.5256 2.00000
39 -10.2750 2.00000
40 -10.1671 2.00000
41 -10.0728 2.00000
42 -9.9093 2.00000
43 -9.8789 2.00000
44 -9.7696 2.00000
45 -9.6894 2.00000
46 -9.6809 2.00000
47 -9.6033 2.00000
48 -9.5360 2.00000
49 -9.4421 2.00000
50 -9.4150 2.00000
51 -9.3452 2.00000
52 -9.2618 2.00000
53 -9.1639 2.00000
54 -9.0798 2.00000
55 -9.0601 2.00000
56 -8.9131 2.00000
57 -8.8465 2.00000
58 -8.6920 2.00000
59 -8.6526 2.00000
60 -8.6228 2.00000
61 -8.4954 2.00000
62 -8.4566 2.00000
63 -8.2053 2.00000
64 -8.1635 2.00000
65 -8.1329 2.00000
66 -8.0506 2.00000
67 -7.9094 2.00000
68 -7.9062 2.00000
69 -7.8628 2.00000
70 -7.7751 2.00000
71 -7.5455 2.00000
72 -7.4691 2.00000
73 -7.4511 2.00000
74 -7.3405 2.00000
75 -7.2187 2.00000
76 -7.1242 2.00000
77 -7.0430 2.00000
78 -7.0112 2.00000
79 -6.8998 2.00000
80 -6.8364 2.00000
81 -6.8192 2.00000
82 -6.7264 2.00000
83 -6.7061 2.00000
84 -6.5375 2.00000
85 -6.1442 2.00000
86 -6.0556 2.00000
87 -5.9211 2.00000
88 -5.8666 2.00001
89 -5.3759 2.05919
90 -5.3677 2.05219
91 -5.3340 1.99946
92 -5.2975 1.88915
93 -0.8359 -0.00000
94 -0.7517 -0.00000
95 -0.3877 -0.00000
96 -0.2789 -0.00000
97 -0.1843 -0.00000
98 -0.1085 -0.00000
99 -0.0345 -0.00000
100 0.0185 -0.00000
101 0.1637 0.00000
102 0.2599 0.00000
103 0.2797 0.00000
104 0.3477 0.00000
105 0.3893 0.00000
106 0.4170 0.00000
107 0.5260 0.00000
108 0.5598 0.00000
109 0.5862 0.00000
110 0.6251 0.00000
111 0.6732 0.00000
112 0.6794 0.00000
113 0.6969 0.00000
114 0.7170 0.00000
115 0.7583 0.00000
116 0.7980 0.00000
117 0.8138 0.00000
118 0.8312 0.00000
119 0.8536 0.00000
120 0.8749 0.00000
121 0.9140 0.00000
122 0.9290 0.00000
123 0.9640 0.00000
124 1.0661 0.00000
125 1.0824 0.00000
126 1.0869 0.00000
127 1.1047 0.00000
128 1.1412 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 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -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 4893.38569 4471.12476 5734.77456 705.08004 -466.63605 1268.41041
Hartree 6844.40224 6607.62776 8003.55922 606.73342 -395.67279 1219.46727
E(xc) -724.16007 -724.60286 -724.38606 0.27376 -0.30488 0.03433
Local -13727.28196-13068.22489-15707.92011 -1304.90959 840.65609 -2490.22261
n-local -65.19736 -62.60609 -64.37415 -0.64300 -0.16971 -2.12617
augment 10.86805 10.17365 10.06726 -0.32497 1.43844 -0.00057
Kinetic 2748.12867 2743.53406 2725.89900 -5.32402 21.25671 5.73937
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0919869 -10.2108765 -9.6175435 0.8856421 0.5678044 1.3020318
in kB -1.2625134 -1.8177372 -1.7121122 0.1576617 0.1010804 0.2317873
external PRESSURE = -1.5974543 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 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.329E+01 0.184E-03 -.848E-04 0.175E-03
0.617E+02 0.183E+03 0.283E+02 -.614E+02 -.180E+03 -.280E+02 -.313E+00 -.305E+01 -.260E+00 0.211E-03 0.632E-04 0.173E-03
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.247E+02 -.166E+01 -.259E+01 -.252E+00 0.109E-03 0.191E-04 0.409E-04
-.138E+03 -.339E+02 -.105E+03 0.136E+03 0.341E+02 0.102E+03 0.281E+01 -.174E+00 0.255E+01 -.168E-03 0.175E-03 -.101E-04
0.516E+02 -.752E+02 -.109E+03 -.485E+02 0.748E+02 0.108E+03 -.312E+01 0.365E+00 0.106E+01 -.401E-03 0.265E-03 0.491E-04
0.502E+02 -.154E+03 -.631E+02 -.480E+02 0.152E+03 0.619E+02 -.220E+01 0.165E+01 0.124E+01 -.152E-03 -.112E-03 0.992E-04
0.889E+02 0.550E+02 -.874E+00 -.910E+02 -.568E+02 -.722E+00 0.215E+01 0.180E+01 0.159E+01 0.207E-03 -.104E-03 0.156E-03
0.120E+03 0.231E+02 -.214E+02 -.120E+03 -.260E+02 0.231E+02 0.150E+00 0.286E+01 -.166E+01 0.903E-04 -.257E-04 0.783E-04
-.136E+02 -.160E+03 0.264E+02 0.152E+02 0.162E+03 -.277E+02 -.159E+01 -.243E+01 0.128E+01 0.370E-03 -.519E-03 0.575E-03
-.350E+02 0.103E+03 0.782E+02 0.363E+02 -.103E+03 -.793E+02 -.124E+01 0.455E+00 0.111E+01 -.105E-02 0.512E-04 0.218E-03
0.247E+02 0.165E+03 -.799E+02 -.250E+02 -.167E+03 0.813E+02 0.273E+00 0.205E+01 -.137E+01 -.515E-03 0.957E-03 0.448E-03
-.518E+02 -.536E+02 -.432E+02 0.501E+02 0.567E+02 0.446E+02 0.192E+01 -.303E+01 -.137E+01 -.561E-03 0.931E-03 -.206E-03
-.459E+02 -.923E+02 -.554E+02 0.439E+02 0.920E+02 0.581E+02 0.199E+01 0.411E+00 -.266E+01 -.442E-04 -.254E-04 -.711E-04
-.218E+03 0.104E+03 0.512E+02 0.220E+03 -.106E+03 -.527E+02 -.193E+01 0.232E+01 0.146E+01 0.683E-03 -.303E-04 -.374E-03
0.463E+02 0.107E+03 0.915E+02 -.481E+02 -.108E+03 -.932E+02 0.176E+01 0.526E+00 0.167E+01 -.970E-03 0.334E-03 -.265E-03
0.650E+02 0.117E+03 -.105E+03 -.664E+02 -.118E+03 0.107E+03 0.147E+01 0.134E+00 -.183E+01 -.738E-03 0.143E-04 0.436E-03
-.788E+02 -.649E+02 0.263E+03 0.115E+03 0.622E+02 -.273E+03 -.360E+02 0.271E+01 0.104E+02 0.303E-03 -.112E-03 0.158E-03
0.856E+02 -.560E+02 -.103E+03 -.925E+02 0.532E+02 0.121E+03 0.684E+01 0.282E+01 -.177E+02 0.870E-03 -.279E-03 0.708E-03
0.699E+02 -.112E+03 0.243E+03 -.361E+02 0.103E+03 -.242E+03 -.338E+02 0.866E+01 -.173E+01 0.165E-03 -.113E-03 -.902E-04
0.239E+03 -.228E+03 -.519E+02 -.223E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.856E+01 0.121E-03 -.709E-04 0.189E-03
-.456E+02 0.155E+02 0.300E+03 0.299E+02 -.441E+02 -.319E+03 0.156E+02 0.286E+02 0.184E+02 -.301E-03 0.310E-03 -.309E-03
-.223E+03 0.478E+02 -.827E+02 0.228E+03 -.465E+02 0.974E+02 -.497E+01 -.132E+01 -.147E+02 -.110E-03 0.747E-03 -.460E-03
-.910E+02 -.123E+03 0.253E+03 0.802E+02 0.906E+02 -.258E+03 0.108E+02 0.327E+02 0.557E+01 -.152E-03 -.193E-03 -.277E-03
-.314E+03 -.174E+03 -.274E+02 0.341E+03 0.160E+03 0.409E+01 -.264E+02 0.139E+02 0.233E+02 0.234E-04 -.935E-04 0.927E-05
0.947E+01 0.525E+02 -.105E+02 -.988E+01 -.539E+02 0.114E+02 0.272E+00 0.131E+01 -.922E+00 -.573E-03 0.327E-04 0.883E-03
0.104E+03 0.419E+02 -.207E+03 -.103E+03 -.571E+02 0.210E+03 -.105E+01 0.153E+02 -.323E+01 -.173E-04 -.330E-03 -.131E-03
0.442E+02 -.123E+03 0.862E+02 -.595E+02 0.124E+03 -.926E+02 0.152E+02 -.102E+01 0.629E+01 -.714E-03 -.255E-03 0.143E-03
-.522E+02 0.136E+03 0.853E+00 0.511E+02 -.137E+03 -.508E+00 0.108E+01 0.728E+00 -.403E+00 -.398E-03 0.527E-03 0.109E-03
-.766E+02 0.823E+02 -.215E+03 0.634E+02 -.876E+02 0.221E+03 0.133E+02 0.530E+01 -.566E+01 0.416E-04 0.219E-03 0.337E-03
-.775E+02 0.187E+03 0.103E+03 0.636E+02 -.189E+03 -.109E+03 0.139E+02 0.136E+01 0.611E+01 0.152E-03 -.521E-04 -.289E-05
0.449E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.470E-04 -.112E-04 0.577E-04
0.102E+02 -.738E+02 -.428E+02 -.903E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.450E-04 -.213E-04 0.516E-04
0.464E+02 -.464E+02 0.777E+02 -.526E+02 0.497E+02 -.816E+02 0.614E+01 -.336E+01 0.395E+01 0.403E-04 -.192E-04 0.399E-05
0.276E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.673E-04 0.358E-04 0.318E-04
-.350E+02 0.602E+02 0.341E+02 0.397E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.196E+01 0.231E-04 0.296E-04 0.578E-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 0.597E-04 0.917E-05 0.328E-04
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 0.284E-04 0.111E-05 0.787E-06
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.266E-04 0.963E-05 0.248E-04
0.379E+01 0.677E+02 0.277E+02 -.537E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.280E-04 0.629E-05 0.333E-05
0.651E+02 -.601E+02 0.934E+02 -.697E+02 0.641E+02 -.991E+02 0.458E+01 -.400E+01 0.567E+01 0.320E-04 -.231E-04 -.134E-04
0.114E+03 0.238E+00 -.450E+02 -.121E+03 -.211E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 0.437E-04 -.466E-05 0.246E-04
-.951E+01 -.346E+02 0.496E+02 0.105E+02 0.355E+02 -.525E+02 -.103E+01 -.877E+00 0.287E+01 0.283E-05 -.765E-04 0.109E-03
0.105E+02 -.631E+02 -.276E+02 -.106E+02 0.656E+02 0.295E+02 0.635E-01 -.245E+01 -.189E+01 0.161E-04 -.173E-03 0.606E-04
-.772E+01 0.406E+02 -.923E+01 0.921E+01 -.426E+02 0.108E+02 -.151E+01 0.205E+01 -.162E+01 -.276E-03 0.807E-04 -.113E-04
-.377E+01 0.235E+02 0.590E+02 0.391E+01 -.244E+02 -.622E+02 -.211E+00 0.693E+00 0.307E+01 -.146E-03 0.350E-04 0.686E-04
0.279E+02 0.604E+02 -.195E+01 -.298E+02 -.625E+02 0.706E+00 0.194E+01 0.205E+01 0.126E+01 0.475E-04 0.216E-03 0.133E-03
-.141E+02 0.446E+02 -.333E+02 0.165E+02 -.461E+02 0.345E+02 -.247E+01 0.146E+01 -.123E+01 -.261E-03 0.200E-03 -.370E-04
0.875E+02 -.192E+02 -.267E+02 -.943E+02 0.214E+02 0.255E+02 0.675E+01 -.225E+01 0.113E+01 0.533E-03 -.181E-03 0.569E-04
-.174E+02 -.433E+02 -.797E+02 0.208E+02 0.475E+02 0.845E+02 -.339E+01 -.422E+01 -.474E+01 -.268E-03 -.324E-03 -.405E-03
-.380E+02 -.369E+02 0.690E+02 0.432E+02 0.389E+02 -.736E+02 -.530E+01 -.205E+01 0.435E+01 -.882E-04 0.770E-05 -.239E-04
0.989E+01 -.552E+02 -.595E+02 -.913E+01 0.585E+02 0.658E+02 -.117E+01 -.321E+01 -.638E+01 -.131E-03 -.181E-04 0.416E-04
-.223E+02 -.113E+02 -.864E+02 0.217E+02 0.114E+02 0.916E+02 0.592E+00 -.915E-01 -.523E+01 -.438E-04 0.438E-04 0.249E-04
-.958E+02 0.157E+02 -.773E+01 0.101E+03 -.175E+02 0.689E+01 -.492E+01 0.185E+01 0.851E+00 -.763E-05 0.477E-04 -.116E-04
-.387E+02 -.632E+02 0.759E+02 0.417E+02 0.699E+02 -.788E+02 -.303E+01 -.679E+01 0.290E+01 -.402E-04 0.180E-04 -.369E-04
0.120E+02 -.564E+01 -.850E+02 -.121E+02 0.464E+01 0.907E+02 0.289E+00 0.113E+01 -.535E+01 -.104E-03 0.911E-04 -.775E-04
0.293E+02 0.260E+02 -.707E+00 -.322E+02 -.302E+02 -.164E+01 0.304E+01 0.403E+01 0.239E+01 -.778E-04 0.145E-03 0.512E-04
0.379E+02 -.700E+02 -.110E+02 -.401E+02 0.747E+02 0.101E+02 0.232E+01 -.468E+01 0.964E+00 -.345E-04 -.867E-04 0.341E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.171E+00 -.493E+01 0.213E+01 -.338E-04 -.472E-04 0.242E-04
0.333E+01 -.364E+02 -.737E+02 -.310E+01 0.370E+02 0.790E+02 -.228E+00 -.559E+00 -.532E+01 -.354E-04 -.219E-04 0.412E-04
0.612E+02 -.166E+02 -.277E+00 -.659E+02 0.143E+02 -.827E+00 0.474E+01 0.232E+01 0.111E+01 -.386E-04 -.253E-04 0.191E-04
-.366E+02 -.895E+02 0.871E+02 0.387E+02 0.957E+02 -.921E+02 -.206E+01 -.627E+01 0.504E+01 -.369E-04 -.909E-04 -.322E-05
-.383E+02 -.907E+02 -.711E+02 0.387E+02 0.967E+02 0.768E+02 -.347E+00 -.605E+01 -.569E+01 -.603E-05 -.711E-04 -.237E-04
-.487E+02 0.155E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.727E+00 0.155E+00 0.298E+01 0.881E-04 0.105E-03 -.103E-03
-.733E+02 0.259E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.837E+00 -.171E+01 0.142E-03 0.131E-04 0.886E-05
0.358E+02 0.467E+02 0.987E+00 -.384E+02 -.480E+02 -.279E-02 0.263E+01 0.133E+01 -.983E+00 -.287E-03 -.527E-05 0.276E-04
0.508E+01 0.301E+01 0.543E+02 -.562E+01 -.124E+01 -.568E+02 0.546E+00 -.178E+01 0.248E+01 -.164E-03 0.163E-03 -.134E-03
0.324E+02 -.685E+00 -.312E+02 -.347E+02 0.271E+01 0.315E+02 0.232E+01 -.202E+01 -.215E+00 -.231E-03 0.930E-04 0.328E-04
0.164E+02 0.592E+02 -.259E+02 -.175E+02 -.621E+02 0.263E+02 0.109E+01 0.286E+01 -.407E+00 -.148E-03 -.629E-04 0.574E-04
-.303E+02 -.573E+02 -.565E+02 0.316E+02 0.641E+02 0.582E+02 -.131E+01 -.684E+01 -.170E+01 0.976E-05 0.209E-03 0.106E-03
-.773E+02 0.578E+02 -.457E+02 0.829E+02 -.619E+02 0.472E+02 -.564E+01 0.412E+01 -.150E+01 0.149E-03 -.809E-04 0.880E-04
-.716E+02 0.121E+02 0.652E+02 0.767E+02 -.106E+02 -.700E+02 -.517E+01 -.156E+01 0.477E+01 0.299E-03 0.858E-04 -.275E-03
-.362E+02 0.840E+02 -.329E+02 0.382E+02 -.894E+02 0.373E+02 -.195E+01 0.539E+01 -.434E+01 0.109E-03 -.308E-03 0.227E-03
-----------------------------------------------------------------------------------------------
0.367E+02 -.576E+02 -.318E+02 0.234E-12 0.426E-13 0.604E-12 -.368E+02 0.576E+02 0.318E+02 -.396E-02 0.224E-02 0.313E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54523 10.52642 4.96592 0.009866 -0.003096 -0.004294
8.10513 7.92325 4.23331 0.000624 -0.004982 0.006628
4.19903 9.10178 3.48502 -0.000041 -0.000572 -0.002315
19.26810 12.79265 7.22285 0.165700 0.072179 0.013193
16.42963 11.65732 7.29259 -0.046031 -0.017125 0.103468
17.76206 15.53229 7.22248 -0.001797 -0.005455 -0.000066
8.16388 9.78713 4.33949 0.000168 -0.006445 -0.009120
5.14501 10.69628 3.75085 -0.000835 -0.003722 0.000488
10.90797 10.77032 5.47852 -0.036824 0.037982 -0.015012
13.55155 9.46296 5.46949 0.092964 0.084168 -0.034977
11.33549 8.42888 7.35033 -0.008692 -0.073959 -0.011779
18.09879 11.51962 6.51481 0.190442 0.058468 0.010186
19.18994 14.52315 6.55138 0.002421 0.031563 -0.024057
18.98357 8.45978 6.45212 0.043999 -0.010384 -0.003865
17.04191 6.42890 5.39570 -0.061299 0.081911 -0.006869
16.88129 7.35111 8.31615 0.085611 -0.011435 0.136929
8.54145 10.44774 2.87165 -0.002944 -0.010348 -0.012212
9.36322 10.19377 5.40261 -0.036296 0.004124 -0.001304
5.88013 11.21418 2.33721 -0.002293 0.008261 0.000771
4.08470 11.91747 4.15555 -0.005663 0.008063 0.007186
17.99573 11.68124 4.86634 -0.033625 0.039296 0.110662
18.66772 10.01850 6.86905 0.056471 -0.031897 -0.005454
19.05890 14.30734 4.89385 0.005307 0.000150 0.004050
20.61685 15.35110 6.78614 0.017623 0.016969 -0.007946
11.94236 9.50956 6.10697 -0.133018 -0.058698 0.008172
10.46383 9.18382 8.62820 -0.015839 0.000768 0.027156
14.14296 11.08656 5.50989 -0.113401 0.131732 -0.130526
17.62532 7.41780 6.72429 -0.019667 -0.029928 -0.057487
17.94269 7.72603 9.62094 0.025629 0.006034 -0.006684
18.08785 5.17708 4.83356 -0.008138 -0.013037 -0.010432
6.19776 9.95381 5.84307 -0.003204 0.001749 -0.000005
6.78148 11.54274 5.32851 0.000853 0.004075 -0.001643
7.77606 10.85053 2.41035 -0.000006 -0.000095 -0.003834
7.95044 7.46311 5.22063 -0.002623 -0.005337 0.006112
9.05661 7.54203 3.83212 -0.000059 0.000733 0.000864
7.30186 7.58080 3.56311 -0.000030 0.004278 0.000016
3.40351 9.22551 2.73412 0.001041 0.001192 0.000668
3.73282 8.74677 4.41782 0.001058 0.005133 -0.002475
4.87125 8.30559 3.13075 -0.002704 -0.001353 0.001081
5.32489 11.67470 1.68854 -0.005803 0.004467 -0.002837
3.23310 11.67101 4.54633 -0.006279 -0.009973 0.006031
11.39877 11.16997 4.13197 -0.008480 -0.006368 -0.017250
10.87439 11.94636 6.39486 0.007438 0.005195 0.010966
14.30416 8.44430 6.27568 -0.016726 0.068599 -0.054076
13.64726 9.12542 4.03097 -0.065033 -0.196813 -0.205173
10.39494 7.44536 6.74181 -0.010728 -0.013117 0.010736
12.52285 7.74358 7.93382 -0.000871 0.004177 0.000621
9.51655 9.51391 8.46260 -0.032004 0.008107 -0.003037
10.94429 9.79182 9.28653 0.007342 0.020583 0.026653
14.90827 11.36796 4.89594 -0.099663 -0.110329 -0.196074
14.31310 11.52604 6.41144 -0.404580 0.033937 -0.050431
19.13586 12.82038 8.31822 0.013989 -0.007809 -0.013470
20.28675 12.41674 7.03737 0.140426 0.041058 0.009431
18.37434 12.52482 4.53462 -0.043433 -0.039015 0.017104
16.38790 11.44517 8.36359 0.224019 0.131718 0.273105
15.82947 10.87734 6.82083 0.071219 -0.172187 0.038849
15.94747 12.62653 7.08830 0.071557 -0.000708 0.080681
17.73911 16.54080 6.78116 0.005662 -0.004319 0.000713
17.82332 15.64292 8.31661 0.001260 0.002222 -0.000923
16.79966 15.04977 6.99440 0.000686 0.002468 0.002520
19.30071 15.05550 4.32498 -0.002621 -0.007440 -0.000573
20.62819 16.05163 7.45549 -0.000281 0.010004 0.003258
19.33066 8.36084 5.00032 -0.005157 0.000689 0.010535
20.16035 8.05519 7.27362 0.005477 -0.000938 0.002077
15.78607 5.79421 5.88890 0.010876 -0.007789 0.001512
16.79312 7.29036 4.20370 0.009308 -0.015167 0.014727
15.76999 8.33967 8.41978 -0.009531 0.008085 0.010025
16.36846 5.96187 8.49787 -0.002489 0.003311 -0.014241
18.13796 8.69833 9.85044 -0.015635 -0.048575 -0.016486
18.75331 7.14377 9.82298 -0.043824 0.026860 -0.016943
18.82671 5.40094 4.17223 0.023957 -0.000966 -0.024547
18.37433 4.42396 5.45350 0.015176 -0.040927 0.011240
-----------------------------------------------------------------------------------
total drift: -0.049885 -0.013354 -0.012637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1688338533 eV
energy without entropy= -383.2192293789 energy(sigma->0) = -383.18563236
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.500 0.013 2.186
5 0.676 1.524 0.018 2.218
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.906
10 0.681 0.993 0.242 1.916
11 0.679 0.984 0.237 1.900
12 0.667 0.971 0.342 1.980
13 0.672 0.960 0.318 1.950
14 0.674 0.967 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.680 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.979 0.005 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.201 0.006 3.181
26 0.963 2.237 0.014 3.215
27 0.971 2.230 0.015 3.216
28 0.975 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 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.163 0.003 0.000 0.166
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.83 3.05 92.00
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 729.026
User time (sec): 656.544
System time (sec): 72.482
Elapsed time (sec): 731.752
Maximum memory used (kb): 1305176.
Average memory used (kb): N/A
Minor page faults: 393514
Major page faults: 0
Voluntary context switches: 13262