./iterations/neb0_image01_iter19_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 02:12:02
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 0.203 0.529 0.306- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.655 0.723 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.578 0.365 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.166- 33 0.98 7 1.65
18 0.296 0.512 0.335- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.120 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.712 0.352- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.459 0.557 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.619 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.504- 11 1.49
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.354 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.389- 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)
0.202502550 0.529217640 0.305623660
0.254476350 0.399016720 0.256835990
0.124259700 0.457965240 0.206919050
0.657676350 0.636680340 0.507012260
0.561071870 0.578918850 0.508230420
0.607740310 0.773770820 0.506891890
0.256424900 0.492197060 0.263840370
0.155816070 0.537652090 0.224646140
0.347913610 0.541365700 0.339888510
0.437098120 0.476920340 0.340720000
0.362292670 0.424304930 0.464275520
0.618193750 0.572810240 0.459138270
0.655293820 0.723290580 0.462108590
0.648536960 0.420218190 0.455554710
0.583608420 0.318825530 0.385099670
0.578495080 0.364642550 0.580115180
0.269003980 0.525271910 0.166020760
0.296462190 0.512358370 0.334678100
0.180322250 0.563416660 0.130315680
0.120495570 0.598782810 0.251709540
0.615969400 0.581055360 0.349484530
0.637971850 0.498098030 0.483485570
0.651199500 0.712479040 0.351627760
0.702888300 0.764759810 0.477769080
0.382676280 0.478538960 0.381571680
0.333126730 0.462050750 0.549708330
0.459097980 0.556619550 0.346909440
0.603177400 0.368028730 0.473599180
0.613676700 0.383426070 0.667085750
0.618626230 0.256110800 0.347813410
0.190889150 0.500573790 0.364086080
0.210374050 0.580053820 0.329770470
0.243516850 0.545441760 0.135231480
0.249317730 0.375985570 0.322637640
0.286187350 0.379945470 0.230097140
0.227694260 0.381926310 0.212162030
0.097748490 0.464191620 0.156863110
0.108726410 0.440254040 0.269116220
0.146662470 0.418156390 0.183315390
0.161817590 0.586607680 0.087215540
0.092100060 0.586424410 0.277688810
0.364305150 0.561407940 0.250036770
0.346767950 0.600229840 0.400932580
0.461079150 0.424462970 0.393234520
0.439188520 0.459599320 0.243942880
0.330806740 0.375145650 0.424037390
0.401751080 0.390016900 0.503592850
0.301507890 0.478553590 0.538775010
0.349094870 0.492492740 0.593685910
0.481931150 0.571587860 0.300925040
0.464959700 0.578844640 0.406813680
0.653581570 0.638198330 0.580091660
0.691756860 0.617947670 0.494548800
0.628220970 0.623445090 0.327597100
0.561178660 0.569008730 0.580402550
0.538988340 0.541980400 0.476443440
0.546616750 0.628865560 0.497343340
0.606979960 0.824194160 0.477483320
0.609799080 0.779282380 0.579841280
0.575675850 0.749616030 0.491724070
0.659094460 0.749947550 0.313688830
0.703282270 0.799739030 0.522490380
0.660045050 0.415122600 0.358786130
0.687714920 0.399772200 0.510363220
0.541819780 0.286823120 0.417957600
0.575444600 0.361635820 0.305522250
0.541266090 0.413998490 0.586323710
0.561328380 0.295184570 0.591778960
0.620269630 0.432023080 0.681935000
0.640724070 0.354372110 0.680193800
0.643219240 0.267162950 0.303485690
0.628149800 0.218287140 0.388967410
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)
0.20250255 0.52921764 0.30562366
0.25447635 0.39901672 0.25683599
0.12425970 0.45796524 0.20691905
0.65767635 0.63668034 0.50701226
0.56107187 0.57891885 0.50823042
0.60774031 0.77377082 0.50689189
0.25642490 0.49219706 0.26384037
0.15581607 0.53765209 0.22464614
0.34791361 0.54136570 0.33988851
0.43709812 0.47692034 0.34072000
0.36229267 0.42430493 0.46427552
0.61819375 0.57281024 0.45913827
0.65529382 0.72329058 0.46210859
0.64853696 0.42021819 0.45555471
0.58360842 0.31882553 0.38509967
0.57849508 0.36464255 0.58011518
0.26900398 0.52527191 0.16602076
0.29646219 0.51235837 0.33467810
0.18032225 0.56341666 0.13031568
0.12049557 0.59878281 0.25170954
0.61596940 0.58105536 0.34948453
0.63797185 0.49809803 0.48348557
0.65119950 0.71247904 0.35162776
0.70288830 0.76475981 0.47776908
0.38267628 0.47853896 0.38157168
0.33312673 0.46205075 0.54970833
0.45909798 0.55661955 0.34690944
0.60317740 0.36802873 0.47359918
0.61367670 0.38342607 0.66708575
0.61862623 0.25611080 0.34781341
0.19088915 0.50057379 0.36408608
0.21037405 0.58005382 0.32977047
0.24351685 0.54544176 0.13523148
0.24931773 0.37598557 0.32263764
0.28618735 0.37994547 0.23009714
0.22769426 0.38192631 0.21216203
0.09774849 0.46419162 0.15686311
0.10872641 0.44025404 0.26911622
0.14666247 0.41815639 0.18331539
0.16181759 0.58660768 0.08721554
0.09210006 0.58642441 0.27768881
0.36430515 0.56140794 0.25003677
0.34676795 0.60022984 0.40093258
0.46107915 0.42446297 0.39323452
0.43918852 0.45959932 0.24394288
0.33080674 0.37514565 0.42403739
0.40175108 0.39001690 0.50359285
0.30150789 0.47855359 0.53877501
0.34909487 0.49249274 0.59368591
0.48193115 0.57158786 0.30092504
0.46495970 0.57884464 0.40681368
0.65358157 0.63819833 0.58009166
0.69175686 0.61794767 0.49454880
0.62822097 0.62344509 0.32759710
0.56117866 0.56900873 0.58040255
0.53898834 0.54198040 0.47644344
0.54661675 0.62886556 0.49734334
0.60697996 0.82419416 0.47748332
0.60979908 0.77928238 0.57984128
0.57567585 0.74961603 0.49172407
0.65909446 0.74994755 0.31368883
0.70328227 0.79973903 0.52249038
0.66004505 0.41512260 0.35878613
0.68771492 0.39977220 0.51036322
0.54181978 0.28682312 0.41795760
0.57544460 0.36163582 0.30552225
0.54126609 0.41399849 0.58632371
0.56132838 0.29518457 0.59177896
0.62026963 0.43202308 0.68193500
0.64072407 0.35437211 0.68019380
0.64321924 0.26716295 0.30348569
0.62814980 0.21828714 0.38896741
position of ions in cartesian coordinates (Angst):
6.07507650 10.58435280 4.58435490
7.63429050 7.98033440 3.85253985
3.72779100 9.15930480 3.10378575
19.73029050 12.73360680 7.60518390
16.83215610 11.57837700 7.62345630
18.23220930 15.47541640 7.60337835
7.69274700 9.84394120 3.95760555
4.67448210 10.75304180 3.36969210
10.43740830 10.82731400 5.09832765
13.11294360 9.53840680 5.11080000
10.86878010 8.48609860 6.96413280
18.54581250 11.45620480 6.88707405
19.65881460 14.46581160 6.93162885
19.45610880 8.40436380 6.83332065
17.50825260 6.37651060 5.77649505
17.35485240 7.29285100 8.70172770
8.07011940 10.50543820 2.49031140
8.89386570 10.24716740 5.02017150
5.40966750 11.26833320 1.95473520
3.61486710 11.97565620 3.77564310
18.47908200 11.62110720 5.24226795
19.13915550 9.96196060 7.25228355
19.53598500 14.24958080 5.27441640
21.08664900 15.29519620 7.16653620
11.48028840 9.57077920 5.72357520
9.99380190 9.24101500 8.24562495
13.77293940 11.13239100 5.20364160
18.09532200 7.36057460 7.10398770
18.41030100 7.66852140 10.00628625
18.55878690 5.12221600 5.21720115
5.72667450 10.01147580 5.46129120
6.31122150 11.60107640 4.94655705
7.30550550 10.90883520 2.02847220
7.47953190 7.51971140 4.83956460
8.58562050 7.59890940 3.45145710
6.83082780 7.63852620 3.18243045
2.93245470 9.28383240 2.35294665
3.26179230 8.80508080 4.03674330
4.39987410 8.36312780 2.74973085
4.85452770 11.73215360 1.30823310
2.76300180 11.72848820 4.16533215
10.92915450 11.22815880 3.75055155
10.40303850 12.00459680 6.01398870
13.83237450 8.48925940 5.89851780
13.17565560 9.19198640 3.65914320
9.92420220 7.50291300 6.36056085
12.05253240 7.80033800 7.55389275
9.04523670 9.57107180 8.08162515
10.47284610 9.84985480 8.90528865
14.45793450 11.43175720 4.51387560
13.94879100 11.57689280 6.10220520
19.60744710 12.76396660 8.70137490
20.75270580 12.35895340 7.41823200
18.84662910 12.46890180 4.91395650
16.83535980 11.38017460 8.70603825
16.16965020 10.83960800 7.14665160
16.39850250 12.57731120 7.46015010
18.20939880 16.48388320 7.16224980
18.29397240 15.58564760 8.69761920
17.27027550 14.99232060 7.37586105
19.77283380 14.99895100 4.70533245
21.09846810 15.99478060 7.83735570
19.80135150 8.30245200 5.38179195
20.63144760 7.99544400 7.65544830
16.25459340 5.73646240 6.26936400
17.26333800 7.23271640 4.58283375
16.23798270 8.27996980 8.79485565
16.83985140 5.90369140 8.87668440
18.60808890 8.64046160 10.22902500
19.22172210 7.08744220 10.20290700
19.29657720 5.34325900 4.55228535
18.84449400 4.36574280 5.83451115
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2378
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) : 0.1447317E+04 (-0.4419403E+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 = 13801.06278299
-Hartree energ DENC = -19319.61965878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72875407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02358753
eigenvalues EBANDS = -1103.72843948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.31697851 eV
energy without entropy = 1447.29339099 energy(sigma->0) = 1447.30911600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223151E+04 (-0.1145997E+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 = 13801.06278299
-Hartree energ DENC = -19319.61965878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72875407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03583887
eigenvalues EBANDS = -2326.89167166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.16599768 eV
energy without entropy = 224.13015881 energy(sigma->0) = 224.15405139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872638E+03 (-0.5838302E+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 = 13801.06278299
-Hartree energ DENC = -19319.61965878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72875407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03457511
eigenvalues EBANDS = -2914.15424780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09784222 eV
energy without entropy = -363.13241733 energy(sigma->0) = -363.10936726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042680E+02 (-0.7015137E+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 = 13801.06278299
-Hartree energ DENC = -19319.61965878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72875407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918233
eigenvalues EBANDS = -2984.58565257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52463977 eV
energy without entropy = -433.56382210 energy(sigma->0) = -433.53770055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572055E+01 (-0.1569559E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2870545 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -19319.61965878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72875407
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938555
eigenvalues EBANDS = -2986.15791052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09669450 eV
energy without entropy = -435.13608005 energy(sigma->0) = -435.10982301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599386E+02 (-0.1480948E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3929251 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -19748.47765863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04605391
PAW double counting = 10122.41077489 -9976.92048474
entropy T*S EENTRO = 0.04816192
eigenvalues EBANDS = -2531.51417242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10283647 eV
energy without entropy = -389.15099839 energy(sigma->0) = -389.11889044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3473266E+01 (-0.1353138E+01)
number of electron 184.0000040 magnetization
augmentation part 6.1001284 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -19891.31850369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26785292
PAW double counting = 15016.90662304 -14872.13737687
entropy T*S EENTRO = 0.02807399
eigenvalues EBANDS = -2392.68072880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62957082 eV
energy without entropy = -385.65764481 energy(sigma->0) = -385.63892882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477297E+01 (-0.2124239E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1968431 magnetization
Broyden mixing:
rms(total) = 0.43279E+00 rms(broyden)= 0.43271E+00
rms(prec ) = 0.45238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2738 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -19964.42485598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25554445
PAW double counting = 17233.12904705 -17088.56941365
entropy T*S EENTRO = 0.03969657
eigenvalues EBANDS = -2321.88678056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15227352 eV
energy without entropy = -384.19197010 energy(sigma->0) = -384.16550571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5427751E+00 (-0.1716129E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1682816 magnetization
Broyden mixing:
rms(total) = 0.13651E+00 rms(broyden)= 0.13635E+00
rms(prec ) = 0.15508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
2.2903 1.0826 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20047.27214646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46529586
PAW double counting = 18919.49195940 -18775.24160730
entropy T*S EENTRO = 0.02358907
eigenvalues EBANDS = -2242.38107754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60949838 eV
energy without entropy = -383.63308745 energy(sigma->0) = -383.61736141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6981396E-01 (-0.2829633E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1604195 magnetization
Broyden mixing:
rms(total) = 0.10490E+00 rms(broyden)= 0.10471E+00
rms(prec ) = 0.12179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
2.3092 1.0839 1.0377 0.7605 0.7605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20063.49976028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88533872
PAW double counting = 18979.27616308 -18834.99517293
entropy T*S EENTRO = 0.03467241
eigenvalues EBANDS = -2226.54541402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53968442 eV
energy without entropy = -383.57435683 energy(sigma->0) = -383.55124189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2020402E-01 (-0.2902199E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1557576 magnetization
Broyden mixing:
rms(total) = 0.99539E-01 rms(broyden)= 0.99338E-01
rms(prec ) = 0.11706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
2.2473 1.3251 1.0931 1.0931 0.9102 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20072.49320492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09241972
PAW double counting = 19002.95160795 -18858.64676116
entropy T*S EENTRO = 0.03955191
eigenvalues EBANDS = -2217.76758248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51948040 eV
energy without entropy = -383.55903230 energy(sigma->0) = -383.53266437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2602118E-01 (-0.2292984E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1594814 magnetization
Broyden mixing:
rms(total) = 0.92936E-01 rms(broyden)= 0.92663E-01
rms(prec ) = 0.10646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.1022 1.8283 1.0622 1.0622 0.7315 0.7315 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20086.97488237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31456763
PAW double counting = 18985.24225607 -18840.87980346
entropy T*S EENTRO = 0.04560557
eigenvalues EBANDS = -2203.54569125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49345922 eV
energy without entropy = -383.53906478 energy(sigma->0) = -383.50866107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1676817E-01 (-0.1815888E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1546180 magnetization
Broyden mixing:
rms(total) = 0.67713E-01 rms(broyden)= 0.67413E-01
rms(prec ) = 0.80512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
2.1399 2.1399 1.0961 1.0961 0.7518 0.7518 0.4362 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20096.51241706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49290076
PAW double counting = 18977.89870733 -18833.51431079
entropy T*S EENTRO = 0.04574194
eigenvalues EBANDS = -2194.19180180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47669104 eV
energy without entropy = -383.52243299 energy(sigma->0) = -383.49193836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1233798E-01 (-0.2097445E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1529785 magnetization
Broyden mixing:
rms(total) = 0.33062E-01 rms(broyden)= 0.32867E-01
rms(prec ) = 0.43919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
2.6291 2.6291 1.1004 1.1004 0.8961 0.8961 0.8682 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20108.95403521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70093436
PAW double counting = 18971.55157745 -18827.13917734
entropy T*S EENTRO = 0.04386526
eigenvalues EBANDS = -2181.97200618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46435306 eV
energy without entropy = -383.50821832 energy(sigma->0) = -383.47897482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2596407E-02 (-0.1336761E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1506606 magnetization
Broyden mixing:
rms(total) = 0.19519E-01 rms(broyden)= 0.19470E-01
rms(prec ) = 0.26914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.9399 2.6076 1.1429 1.1429 1.0802 0.9209 0.9209 0.6037 0.4091 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20127.70156744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97502873
PAW double counting = 18948.05121519 -18803.60184928
entropy T*S EENTRO = 0.04522732
eigenvalues EBANDS = -2163.53429977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46175666 eV
energy without entropy = -383.50698397 energy(sigma->0) = -383.47683243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6086812E-02 (-0.6240058E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1491448 magnetization
Broyden mixing:
rms(total) = 0.19511E-01 rms(broyden)= 0.19495E-01
rms(prec ) = 0.24804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
3.4079 2.5492 1.1941 1.1941 0.9902 0.9902 0.9765 0.7540 0.7540 0.4013
0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20135.33171820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05489214
PAW double counting = 18933.67193321 -18789.21670787
entropy T*S EENTRO = 0.04745735
eigenvalues EBANDS = -2155.99818868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46784347 eV
energy without entropy = -383.51530082 energy(sigma->0) = -383.48366259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7788367E-02 (-0.2938616E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1488007 magnetization
Broyden mixing:
rms(total) = 0.16876E-01 rms(broyden)= 0.16816E-01
rms(prec ) = 0.20659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
3.6297 2.5249 1.2544 1.2544 1.1774 1.0184 1.0184 0.7437 0.7437 0.6291
0.4054 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20142.58819694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10558661
PAW double counting = 18915.93778977 -18771.47414871
entropy T*S EENTRO = 0.05008227
eigenvalues EBANDS = -2148.81123343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47563184 eV
energy without entropy = -383.52571410 energy(sigma->0) = -383.49232592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6421914E-02 (-0.2803257E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1482318 magnetization
Broyden mixing:
rms(total) = 0.12118E-01 rms(broyden)= 0.12100E-01
rms(prec ) = 0.15100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
3.8240 2.5705 1.7535 1.3642 1.0849 1.0849 1.0018 1.0018 0.8195 0.8195
0.6005 0.4044 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20146.69387877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13325484
PAW double counting = 18913.05459308 -18768.59139027
entropy T*S EENTRO = 0.05079668
eigenvalues EBANDS = -2144.73991790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48205375 eV
energy without entropy = -383.53285043 energy(sigma->0) = -383.49898598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8877434E-02 (-0.3800318E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1484075 magnetization
Broyden mixing:
rms(total) = 0.15754E-01 rms(broyden)= 0.15716E-01
rms(prec ) = 0.17479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
3.9994 2.4947 1.7633 0.7970 0.7970 1.1473 1.1473 0.9920 0.9920 0.8520
0.8520 0.6295 0.4046 0.4046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20150.48674328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14395174
PAW double counting = 18913.49605741 -18769.03279000
entropy T*S EENTRO = 0.04923052
eigenvalues EBANDS = -2140.96512617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49093118 eV
energy without entropy = -383.54016171 energy(sigma->0) = -383.50734136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5920597E-03 (-0.3087066E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1486692 magnetization
Broyden mixing:
rms(total) = 0.90440E-02 rms(broyden)= 0.90086E-02
rms(prec ) = 0.10981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
4.5614 2.4473 2.4473 1.0075 1.0075 1.1194 1.1194 1.0756 0.8369 0.8369
0.7944 0.7944 0.4040 0.4040 0.4303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20150.96721400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15303647
PAW double counting = 18912.44534702 -18767.98121099
entropy T*S EENTRO = 0.05042574
eigenvalues EBANDS = -2140.49521196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49033912 eV
energy without entropy = -383.54076486 energy(sigma->0) = -383.50714770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7011786E-02 (-0.6600033E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1482821 magnetization
Broyden mixing:
rms(total) = 0.85756E-02 rms(broyden)= 0.85713E-02
rms(prec ) = 0.98906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3359
5.2578 2.6615 2.3711 1.3417 1.2407 1.2407 0.9974 0.9974 0.8873 0.8873
0.7777 0.7777 0.6322 0.4046 0.4046 0.4945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20154.08875368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16541481
PAW double counting = 18914.63884011 -18770.17505491
entropy T*S EENTRO = 0.05018093
eigenvalues EBANDS = -2137.39246675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49735091 eV
energy without entropy = -383.54753184 energy(sigma->0) = -383.51407789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4673264E-02 (-0.6198541E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1482777 magnetization
Broyden mixing:
rms(total) = 0.44472E-02 rms(broyden)= 0.44133E-02
rms(prec ) = 0.52925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
5.7170 2.7644 2.3628 1.3516 1.3516 1.3708 1.0539 1.0539 0.8139 0.8139
0.8653 0.8653 0.6107 0.6107 0.4046 0.4046 0.5074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20155.55243628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16409459
PAW double counting = 18914.81576648 -18770.35095660
entropy T*S EENTRO = 0.04982390
eigenvalues EBANDS = -2135.93280485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50202417 eV
energy without entropy = -383.55184807 energy(sigma->0) = -383.51863214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3772925E-02 (-0.2143487E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1481093 magnetization
Broyden mixing:
rms(total) = 0.44669E-02 rms(broyden)= 0.44635E-02
rms(prec ) = 0.50625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
6.3199 3.0279 2.4981 1.7368 1.2334 1.2334 1.2118 1.2118 0.7730 0.7730
0.9034 0.9034 0.9778 0.4047 0.4047 0.6414 0.6414 0.5167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20156.40593914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16194923
PAW double counting = 18916.63976974 -18772.17477710
entropy T*S EENTRO = 0.04979513
eigenvalues EBANDS = -2135.08108354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50579710 eV
energy without entropy = -383.55559223 energy(sigma->0) = -383.52239547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3827625E-02 (-0.2072502E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1481938 magnetization
Broyden mixing:
rms(total) = 0.38528E-02 rms(broyden)= 0.38419E-02
rms(prec ) = 0.42783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
7.1760 3.3393 2.2570 2.2570 1.2778 1.2778 1.2529 1.0608 1.0608 0.7690
0.7690 0.8794 0.8794 0.6744 0.6744 0.6775 0.4046 0.4046 0.5129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.12439204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15841283
PAW double counting = 18920.27314717 -18775.80747748
entropy T*S EENTRO = 0.04981588
eigenvalues EBANDS = -2134.36361969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50962472 eV
energy without entropy = -383.55944060 energy(sigma->0) = -383.52623002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1470314E-02 (-0.7772316E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1482145 magnetization
Broyden mixing:
rms(total) = 0.26235E-02 rms(broyden)= 0.26189E-02
rms(prec ) = 0.29197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
7.4933 3.4017 2.2498 2.2498 1.3263 1.3263 1.3047 0.8064 0.8064 1.0675
1.0445 0.8369 0.8369 0.8370 0.8370 0.6629 0.6629 0.4046 0.4046 0.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.41986745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15545191
PAW double counting = 18919.82160819 -18775.35524871
entropy T*S EENTRO = 0.04983166
eigenvalues EBANDS = -2134.06735923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51109504 eV
energy without entropy = -383.56092670 energy(sigma->0) = -383.52770559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8003703E-03 (-0.5459117E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1481596 magnetization
Broyden mixing:
rms(total) = 0.12538E-02 rms(broyden)= 0.12475E-02
rms(prec ) = 0.14536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4792
7.5742 3.7504 2.3788 2.3788 1.4177 1.4177 1.2344 1.1338 1.1338 0.7998
0.7998 0.8849 0.8849 0.9156 0.9156 0.7267 0.6997 0.6997 0.4046 0.4046
0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.51172742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15430734
PAW double counting = 18919.19011098 -18774.72354790
entropy T*S EENTRO = 0.04998877
eigenvalues EBANDS = -2133.97551577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51189541 eV
energy without entropy = -383.56188418 energy(sigma->0) = -383.52855833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1061558E-02 (-0.5611332E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1480885 magnetization
Broyden mixing:
rms(total) = 0.16270E-02 rms(broyden)= 0.16240E-02
rms(prec ) = 0.17782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
7.8787 4.2972 2.5001 2.5001 2.2540 1.2613 1.2613 1.1225 1.0868 1.0868
0.8245 0.8245 0.8999 0.8999 0.7827 0.7827 0.7303 0.6781 0.6781 0.4046
0.4046 0.5073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.54374600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15223325
PAW double counting = 18919.66437924 -18775.19795853
entropy T*S EENTRO = 0.05004285
eigenvalues EBANDS = -2133.94239636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51295697 eV
energy without entropy = -383.56299981 energy(sigma->0) = -383.52963791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5260027E-03 (-0.2568917E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1480155 magnetization
Broyden mixing:
rms(total) = 0.11169E-02 rms(broyden)= 0.11143E-02
rms(prec ) = 0.12201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
8.1325 4.8063 2.4823 2.4823 2.0829 1.3020 1.3020 1.3549 0.9903 0.9903
0.8287 0.8287 0.8359 0.8359 0.9751 0.9751 0.8066 0.8066 0.6745 0.6745
0.4046 0.4046 0.5077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.60152493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15146596
PAW double counting = 18919.38721967 -18774.92093582
entropy T*S EENTRO = 0.04999021
eigenvalues EBANDS = -2133.88418665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51348297 eV
energy without entropy = -383.56347318 energy(sigma->0) = -383.53014637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1720426E-03 (-0.1052962E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1480470 magnetization
Broyden mixing:
rms(total) = 0.45326E-03 rms(broyden)= 0.44756E-03
rms(prec ) = 0.50693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
8.1590 5.0423 2.5572 2.5572 1.8551 1.8551 1.3744 1.3744 1.0041 1.0041
0.8213 0.8213 0.8371 0.8371 0.9974 0.8474 0.8474 0.9042 0.4046 0.4046
0.7973 0.6864 0.6864 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.62105478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15099423
PAW double counting = 18919.39739486 -18774.93109634
entropy T*S EENTRO = 0.04995918
eigenvalues EBANDS = -2133.86434075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51365501 eV
energy without entropy = -383.56361419 energy(sigma->0) = -383.53030807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1181204E-03 (-0.4528428E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480695 magnetization
Broyden mixing:
rms(total) = 0.19812E-03 rms(broyden)= 0.19749E-03
rms(prec ) = 0.24579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
8.3366 5.2684 2.7624 2.7624 2.1303 2.1303 1.2700 1.2700 1.0455 1.0455
0.8232 0.8232 0.8175 0.8175 1.0167 1.0167 0.8811 0.8811 0.4046 0.4046
0.7859 0.7859 0.6968 0.6968 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.64765038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15098616
PAW double counting = 18919.15030827 -18774.68411972
entropy T*S EENTRO = 0.04997729
eigenvalues EBANDS = -2133.83776335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51377313 eV
energy without entropy = -383.56375042 energy(sigma->0) = -383.53043223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9116327E-04 (-0.3119246E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480782 magnetization
Broyden mixing:
rms(total) = 0.22666E-03 rms(broyden)= 0.22651E-03
rms(prec ) = 0.25276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
8.4520 5.7575 3.1416 2.3289 2.3289 1.5893 1.5893 1.2768 1.2449 1.2449
1.0202 1.0202 0.8225 0.8225 0.9837 0.9837 0.8123 0.8123 0.8341 0.8341
0.4046 0.4046 0.7785 0.6852 0.6852 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.67113007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15111497
PAW double counting = 18918.92216136 -18774.45596051
entropy T*S EENTRO = 0.04997293
eigenvalues EBANDS = -2133.81451156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51386429 eV
energy without entropy = -383.56383722 energy(sigma->0) = -383.53052194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3630514E-04 (-0.1491081E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480779 magnetization
Broyden mixing:
rms(total) = 0.16074E-03 rms(broyden)= 0.16045E-03
rms(prec ) = 0.17773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
8.5142 5.8771 3.2291 2.1119 2.1119 2.2073 2.0811 1.2552 1.2552 1.1465
1.1465 1.0503 1.0503 0.8236 0.8236 1.0683 0.8070 0.8070 0.4046 0.4046
0.8204 0.8204 0.7671 0.7671 0.6870 0.6870 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.67772253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15117586
PAW double counting = 18919.05038712 -18774.58414928
entropy T*S EENTRO = 0.04996527
eigenvalues EBANDS = -2133.80804563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51390060 eV
energy without entropy = -383.56386587 energy(sigma->0) = -383.53055569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2687827E-04 (-0.1304433E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480796 magnetization
Broyden mixing:
rms(total) = 0.22906E-03 rms(broyden)= 0.22869E-03
rms(prec ) = 0.25479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6287
8.7011 6.0840 3.4590 2.5172 2.4660 2.4660 1.5226 1.5226 1.2239 1.2239
1.0170 1.0170 0.8240 0.8240 1.1000 1.1000 0.8129 0.8129 0.8798 0.8798
0.4046 0.4046 0.8931 0.7761 0.7761 0.6931 0.6931 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.68170385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15118992
PAW double counting = 18919.13229195 -18774.66601813
entropy T*S EENTRO = 0.04997873
eigenvalues EBANDS = -2133.80415468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51392748 eV
energy without entropy = -383.56390621 energy(sigma->0) = -383.53058705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1246238E-04 (-0.5988213E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1480781 magnetization
Broyden mixing:
rms(total) = 0.13931E-03 rms(broyden)= 0.13922E-03
rms(prec ) = 0.15655E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6469
8.7672 6.3906 3.7647 2.5462 2.5462 2.4584 1.5359 1.5359 1.2435 1.2435
1.3418 1.0504 1.0504 0.8235 0.8235 1.0718 1.0718 0.8066 0.8066 0.8980
0.8980 0.4046 0.4046 0.7999 0.7999 0.7924 0.6887 0.6887 0.5076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.68614098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15114463
PAW double counting = 18919.09245140 -18774.62621084
entropy T*S EENTRO = 0.04997625
eigenvalues EBANDS = -2133.79964899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51393994 eV
energy without entropy = -383.56391619 energy(sigma->0) = -383.53059869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9779280E-05 (-0.6094747E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1480781 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.06278299
-Hartree energ DENC = -20157.68913352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15116811
PAW double counting = 18919.10483511 -18774.63859999
entropy T*S EENTRO = 0.04996806
eigenvalues EBANDS = -2133.79667608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51394972 eV
energy without entropy = -383.56391778 energy(sigma->0) = -383.53060574
--------------------------------------------------------------------------------------------------------
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 -57.5921 2 -57.4274 3 -57.9724 4 -57.6491 5 -57.5675
6 -58.0265 7 -93.0734 8 -93.5279 9 -93.0586 10 -92.7942
11 -92.7831 12 -93.1761 13 -93.5761 14 -93.1404 15 -92.8333
16 -92.8040 17 -79.3747 18 -79.7217 19 -80.4369 20 -80.2503
21 -79.4987 22 -79.8105 23 -80.5028 24 -80.2904 25 -71.9859
26 -72.2369 27 -72.2555 28 -71.9494 29 -72.1634 30 -72.3434
31 -41.7069 32 -41.6144 33 -43.4206 34 -41.2253 35 -41.1810
36 -41.2841 37 -41.7700 38 -41.8051 39 -41.7415 40 -44.7595
41 -44.6962 42 -39.7616 43 -39.7352 44 -39.7000 45 -39.7711
46 -39.7291 47 -39.8104 48 -42.9275 49 -42.9474 50 -42.9285
51 -42.9656 52 -41.7673 53 -41.6770 54 -43.5349 55 -41.3700
56 -41.3078 57 -41.4460 58 -41.8212 59 -41.8514 60 -41.8003
61 -44.8248 62 -44.7313 63 -39.9202 64 -39.8494 65 -39.8540
66 -39.8395 67 -39.7515 68 -39.8093 69 -42.9213 70 -42.9243
71 -43.0467 72 -43.0672
E-fermi : -5.1947 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0622 2.00000
2 -25.0122 2.00000
3 -24.5080 2.00000
4 -24.4571 2.00000
5 -24.1535 2.00000
6 -24.0712 2.00000
7 -23.6442 2.00000
8 -23.5387 2.00000
9 -20.5282 2.00000
10 -20.5142 2.00000
11 -20.3437 2.00000
12 -20.3266 2.00000
13 -19.5586 2.00000
14 -19.5462 2.00000
15 -17.2970 2.00000
16 -17.2346 2.00000
17 -16.7996 2.00000
18 -16.7061 2.00000
19 -16.3921 2.00000
20 -16.2815 2.00000
21 -13.7135 2.00000
22 -13.5989 2.00000
23 -13.3715 2.00000
24 -13.2382 2.00000
25 -12.8147 2.00000
26 -12.7723 2.00000
27 -12.5608 2.00000
28 -12.5182 2.00000
29 -12.2685 2.00000
30 -12.1444 2.00000
31 -11.7068 2.00000
32 -11.6306 2.00000
33 -11.4567 2.00000
34 -11.3592 2.00000
35 -11.3194 2.00000
36 -11.3110 2.00000
37 -10.5642 2.00000
38 -10.5233 2.00000
39 -10.2438 2.00000
40 -10.1821 2.00000
41 -10.0072 2.00000
42 -9.9305 2.00000
43 -9.8549 2.00000
44 -9.7905 2.00000
45 -9.6615 2.00000
46 -9.6306 2.00000
47 -9.5591 2.00000
48 -9.4886 2.00000
49 -9.4587 2.00000
50 -9.3903 2.00000
51 -9.2728 2.00000
52 -9.1714 2.00000
53 -9.1596 2.00000
54 -9.0987 2.00000
55 -9.0861 2.00000
56 -8.9520 2.00000
57 -8.8001 2.00000
58 -8.7273 2.00000
59 -8.6498 2.00000
60 -8.6371 2.00000
61 -8.4764 2.00000
62 -8.4517 2.00000
63 -8.2273 2.00000
64 -8.1988 2.00000
65 -8.1030 2.00000
66 -8.0802 2.00000
67 -7.9344 2.00000
68 -7.9286 2.00000
69 -7.8577 2.00000
70 -7.7958 2.00000
71 -7.5336 2.00000
72 -7.4731 2.00000
73 -7.4285 2.00000
74 -7.3559 2.00000
75 -7.2002 2.00000
76 -7.1037 2.00000
77 -7.0776 2.00000
78 -7.0444 2.00000
79 -6.8777 2.00000
80 -6.8614 2.00000
81 -6.7688 2.00000
82 -6.7371 2.00000
83 -6.7071 2.00000
84 -6.5729 2.00000
85 -6.1007 2.00000
86 -6.0445 2.00000
87 -5.9615 2.00000
88 -5.9013 2.00001
89 -5.4041 2.05865
90 -5.4020 2.05704
91 -5.3523 1.97366
92 -5.3322 1.91063
93 -0.8344 -0.00000
94 -0.7685 -0.00000
95 -0.3737 -0.00000
96 -0.3481 -0.00000
97 -0.2082 -0.00000
98 -0.1102 -0.00000
99 -0.0656 -0.00000
100 -0.0430 -0.00000
101 0.1395 0.00000
102 0.2365 0.00000
103 0.2835 0.00000
104 0.3334 0.00000
105 0.3713 0.00000
106 0.4076 0.00000
107 0.5089 0.00000
108 0.5214 0.00000
109 0.5404 0.00000
110 0.5975 0.00000
111 0.6342 0.00000
112 0.6599 0.00000
113 0.6717 0.00000
114 0.6972 0.00000
115 0.7505 0.00000
116 0.7583 0.00000
117 0.7990 0.00000
118 0.8158 0.00000
119 0.8282 0.00000
120 0.8435 0.00000
121 0.9049 0.00000
122 0.9155 0.00000
123 0.9242 0.00000
124 1.0299 0.00000
125 1.0487 0.00000
126 1.0805 0.00000
127 1.0979 0.00000
128 1.1127 0.00000
129 1.1411 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.202 -0.038 0.015 0.031 -0.006
-3.071 1.328 -0.076 -0.160 0.036 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5065.51381 3577.07059 5158.46551 590.40289 -452.98577 1366.30904
Hartree 7063.33729 5704.87524 7389.47989 492.08545 -379.77840 1323.27556
E(xc) -723.81795 -724.03512 -723.85713 0.27855 -0.29831 -0.11391
Local -14120.74348-11270.84527-14514.96070 -1074.56193 811.03699 -2691.38265
n-local -65.34907 -63.01617 -64.66346 0.01941 -0.28140 -1.21475
augment 10.97368 10.20922 10.07422 -0.35686 1.47009 -0.06197
Kinetic 2746.06611 2741.91634 2721.42724 -7.67723 20.75008 3.23364
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2568565 -11.0624130 -11.2716963 0.1902800 -0.0867245 0.0449701
in kB -2.0039423 -1.9693275 -2.0065840 0.0338736 -0.0154387 0.0080056
external PRESSURE = -1.9932846 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.310E+02 -.107E+03 -.922E+02 0.297E+02 0.103E+03 -.114E+01 0.135E+01 0.329E+01 -.538E-04 -.251E-05 0.506E-04
0.522E+02 0.182E+03 0.273E+02 -.519E+02 -.179E+03 -.271E+02 -.320E+00 -.305E+01 -.266E+00 0.103E-04 -.765E-04 -.464E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.246E+02 -.165E+01 -.258E+01 -.244E+00 -.858E-05 0.383E-04 0.101E-04
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.170E+00 0.258E+01 -.275E-04 -.368E-04 -.141E-05
0.882E+02 -.526E+02 -.857E+02 -.854E+02 0.521E+02 0.845E+02 -.286E+01 0.552E+00 0.125E+01 0.188E-04 -.189E-04 0.153E-04
0.562E+02 -.147E+03 -.630E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.166E+01 0.124E+01 0.336E-04 -.106E-03 0.614E-04
0.787E+02 0.545E+02 -.182E+01 -.808E+02 -.564E+02 0.224E+00 0.216E+01 0.181E+01 0.159E+01 0.102E-03 0.378E-04 0.210E-04
0.112E+03 0.230E+02 -.217E+02 -.113E+03 -.259E+02 0.233E+02 0.151E+00 0.288E+01 -.165E+01 0.298E-04 -.667E-04 0.293E-04
-.316E+02 -.159E+03 0.260E+02 0.332E+02 0.162E+03 -.272E+02 -.164E+01 -.245E+01 0.118E+01 -.191E-03 0.133E-03 -.119E-03
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.100E+01 0.876E+00 0.435E-03 0.125E-03 -.475E-04
0.899E+01 0.161E+03 -.742E+02 -.919E+01 -.164E+03 0.756E+02 0.195E+00 0.217E+01 -.135E+01 0.948E-04 -.260E-03 -.151E-04
-.237E+02 -.478E+02 -.467E+02 0.220E+02 0.505E+02 0.471E+02 0.174E+01 -.276E+01 -.366E+00 0.114E-03 -.223E-03 0.188E-04
-.369E+02 -.868E+02 -.564E+02 0.349E+02 0.864E+02 0.590E+02 0.206E+01 0.428E+00 -.263E+01 -.864E-04 -.122E-03 0.625E-04
-.201E+03 0.100E+03 0.501E+02 0.203E+03 -.103E+03 -.516E+02 -.196E+01 0.221E+01 0.149E+01 0.788E-04 0.152E-03 -.186E-04
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.180E+01 0.326E+00 0.161E+01 0.145E-03 -.208E-03 -.112E-03
0.830E+02 0.107E+03 -.975E+02 -.844E+02 -.107E+03 0.995E+02 0.139E+01 0.195E+00 -.198E+01 0.143E-04 -.185E-06 -.714E-04
-.933E+02 -.650E+02 0.260E+03 0.129E+03 0.623E+02 -.270E+03 -.360E+02 0.272E+01 0.104E+02 0.140E-03 -.332E-04 -.169E-03
0.660E+02 -.554E+02 -.104E+03 -.729E+02 0.525E+02 0.121E+03 0.687E+01 0.297E+01 -.176E+02 -.186E-03 0.234E-04 0.249E-04
0.583E+02 -.111E+03 0.243E+03 -.245E+02 0.102E+03 -.241E+03 -.338E+02 0.885E+01 -.162E+01 -.134E-04 -.581E-04 -.715E-04
0.227E+03 -.228E+03 -.519E+02 -.211E+03 0.261E+03 0.434E+02 -.159E+02 -.332E+02 0.848E+01 -.645E-04 -.102E-03 0.139E-03
-.202E+02 0.263E+02 0.288E+03 0.508E+01 -.552E+02 -.307E+03 0.151E+02 0.288E+02 0.186E+02 0.700E-04 -.963E-04 -.585E-04
-.193E+03 0.455E+02 -.832E+02 0.198E+03 -.437E+02 0.979E+02 -.539E+01 -.184E+01 -.148E+02 0.426E-04 -.114E-03 -.162E-04
-.798E+02 -.115E+03 0.249E+03 0.694E+02 0.826E+02 -.254E+03 0.104E+02 0.328E+02 0.562E+01 0.283E-04 -.754E-04 -.423E-04
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.157E+03 0.468E+01 -.263E+02 0.139E+02 0.234E+02 -.202E-03 -.119E-03 0.958E-04
-.184E+02 0.483E+02 -.601E+01 0.183E+02 -.500E+02 0.638E+01 0.878E-01 0.160E+01 -.366E+00 0.209E-03 -.330E-04 -.147E-03
0.901E+02 0.408E+02 -.200E+03 -.889E+02 -.561E+02 0.203E+03 -.115E+01 0.153E+02 -.310E+01 -.681E-05 0.847E-04 0.103E-03
-.130E+02 -.120E+03 0.600E+02 -.786E+00 0.121E+03 -.647E+02 0.138E+02 -.163E+00 0.465E+01 0.138E-03 0.137E-03 -.526E-04
-.286E+02 0.124E+03 0.274E+00 0.275E+02 -.124E+03 0.162E+00 0.107E+01 0.623E+00 -.420E+00 0.100E-03 -.101E-03 -.107E-03
-.602E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.609E+01 -.975E-05 0.448E-05 -.268E-03
-.679E+02 0.180E+03 0.985E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.116E+01 0.588E+01 0.257E-04 0.619E-04 0.744E-04
0.428E+02 0.278E+02 -.718E+02 -.444E+02 -.305E+02 0.760E+02 0.162E+01 0.270E+01 -.421E+01 -.171E-04 0.760E-05 0.188E-04
0.786E+01 -.737E+02 -.428E+02 -.673E+01 0.785E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.111E-04 -.127E-05 0.194E-04
0.441E+02 -.464E+02 0.773E+02 -.503E+02 0.498E+02 -.813E+02 0.614E+01 -.336E+01 0.395E+01 0.619E-04 -.290E-04 0.302E-05
0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.654E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.124E-05 -.168E-04 -.979E-05
-.375E+02 0.598E+02 0.336E+02 0.422E+02 -.617E+02 -.356E+02 -.466E+01 0.190E+01 0.196E+01 0.374E-05 -.263E-04 -.161E-04
0.482E+02 0.582E+02 0.410E+02 -.521E+02 -.599E+02 -.443E+02 0.386E+01 0.172E+01 0.327E+01 0.117E-04 -.184E-04 -.125E-04
0.707E+02 0.143E+02 0.469E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.237E-04 0.814E-05 -.222E-04
0.555E+02 0.405E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.451E+01 -.180E-04 0.276E-05 0.350E-04
0.188E+01 0.677E+02 0.277E+02 0.137E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.151E-04 -.134E-04 -.136E-04
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.643E+02 -.987E+02 0.458E+01 -.403E+01 0.565E+01 -.948E-05 -.127E-05 -.311E-04
0.112E+03 0.308E+00 -.449E+02 -.119E+03 -.218E+01 0.482E+02 0.737E+01 0.187E+01 -.336E+01 -.834E-04 -.291E-04 0.590E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.509E+02 -.102E+01 -.868E+00 0.286E+01 0.266E-04 0.241E-04 -.332E-04
0.639E+01 -.625E+02 -.269E+02 -.645E+01 0.649E+02 0.288E+02 0.601E-01 -.245E+01 -.189E+01 0.697E-05 0.402E-04 0.655E-05
-.168E+02 0.409E+02 -.858E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.159E+01 0.541E-04 -.723E-05 -.655E-05
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.729E+00 0.299E+01 0.474E-04 0.542E-05 -.890E-05
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.617E+02 0.212E+00 0.195E+01 0.205E+01 0.124E+01 -.112E-05 -.525E-04 -.285E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.246E+01 0.146E+01 -.124E+01 0.581E-04 -.375E-04 -.875E-06
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 -.132E-03 0.529E-04 -.212E-05
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.828E+02 -.337E+01 -.421E+01 -.473E+01 0.662E-04 0.915E-04 0.101E-03
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.408E+02 -.718E+02 -.479E+01 -.217E+01 0.494E+01 -.456E-04 -.197E-04 0.608E-04
-.572E+01 -.538E+02 -.598E+02 0.688E+01 0.570E+02 0.661E+02 -.117E+01 -.319E+01 -.632E+01 0.135E-04 -.321E-04 -.878E-04
-.194E+02 -.998E+01 -.856E+02 0.189E+02 0.101E+02 0.908E+02 0.545E+00 -.991E-01 -.523E+01 -.936E-05 -.371E-05 0.289E-05
-.926E+02 0.163E+02 -.780E+01 0.975E+02 -.181E+02 0.695E+01 -.489E+01 0.181E+01 0.844E+00 -.186E-04 -.183E-04 -.539E-05
-.347E+02 -.622E+02 0.741E+02 0.377E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 -.170E-05 -.372E-04 -.629E-05
0.163E+02 -.336E+01 -.799E+02 -.163E+02 0.237E+01 0.852E+02 0.357E-01 0.992E+00 -.528E+01 0.286E-05 0.978E-08 0.199E-04
0.465E+02 0.254E+02 0.760E+01 -.498E+02 -.290E+02 -.993E+01 0.326E+01 0.363E+01 0.233E+01 -.325E-05 -.126E-04 -.717E-05
0.424E+02 -.632E+02 -.925E+01 -.446E+02 0.680E+02 0.847E+01 0.214E+01 -.482E+01 0.779E+00 -.278E-05 0.893E-07 0.810E-05
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 0.405E-05 -.222E-04 0.118E-04
0.473E+01 -.349E+02 -.734E+02 -.449E+01 0.355E+02 0.787E+02 -.230E+00 -.556E+00 -.532E+01 0.333E-05 -.186E-04 0.386E-04
0.626E+02 -.139E+02 -.368E+00 -.674E+02 0.116E+02 -.735E+00 0.474E+01 0.232E+01 0.110E+01 -.873E-06 -.268E-04 0.127E-04
-.346E+02 -.887E+02 0.866E+02 0.366E+02 0.950E+02 -.916E+02 -.202E+01 -.628E+01 0.504E+01 0.115E-04 0.180E-04 -.484E-04
-.367E+02 -.900E+02 -.712E+02 0.370E+02 0.960E+02 0.768E+02 -.350E+00 -.603E+01 -.569E+01 -.200E-04 0.365E-04 0.777E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.540E+02 -.723E+00 0.158E+00 0.298E+01 0.892E-05 -.181E-04 0.104E-04
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.844E+00 -.171E+01 -.522E-05 -.863E-05 -.274E-04
0.383E+02 0.423E+02 -.571E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.981E+00 0.339E-04 -.372E-05 -.167E-04
0.821E+01 0.471E+00 0.514E+02 -.875E+01 0.132E+01 -.539E+02 0.541E+00 -.179E+01 0.249E+01 0.247E-04 -.262E-04 0.276E-04
0.395E+02 -.358E+01 -.262E+02 -.418E+02 0.558E+01 0.264E+02 0.231E+01 -.201E+01 -.196E+00 0.213E-04 -.619E-06 -.186E-04
0.195E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.390E+00 0.237E-04 0.949E-05 -.453E-04
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 0.621E-05 0.361E-04 -.302E-04
-.749E+02 0.569E+02 -.445E+02 0.806E+02 -.610E+02 0.459E+02 -.567E+01 0.413E+01 -.147E+01 0.266E-04 -.112E-04 -.477E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.979E+01 -.694E+02 -.514E+01 -.153E+01 0.478E+01 -.823E-04 -.963E-05 0.112E-03
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.540E+01 -.431E+01 -.309E-04 0.125E-03 -.696E-04
-----------------------------------------------------------------------------------------------
0.397E+02 -.588E+02 -.318E+02 -.263E-12 0.483E-12 0.711E-13 -.397E+02 0.588E+02 0.318E+02 0.998E-03 -.110E-02 -.628E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07508 10.58435 4.58435 0.010495 -0.003834 0.007604
7.63429 7.98033 3.85254 -0.005708 -0.006897 0.002275
3.72779 9.15930 3.10379 0.001995 0.006028 0.000695
19.73029 12.73361 7.60518 0.001458 -0.001296 -0.001899
16.83216 11.57838 7.62346 -0.002985 -0.000164 0.004619
18.23221 15.47542 7.60338 -0.003732 0.004994 -0.004755
7.69275 9.84394 3.95761 -0.004542 -0.015610 -0.012337
4.67448 10.75304 3.36969 0.003253 0.003450 -0.002917
10.43741 10.82731 5.09833 0.002634 0.014349 -0.009882
13.11294 9.53841 5.11080 0.007463 0.000259 0.000029
10.86878 8.48610 6.96413 -0.001298 -0.011744 0.013492
18.54581 11.45620 6.88707 0.002834 0.007522 0.008965
19.65881 14.46581 6.93163 0.027298 0.016578 0.002139
19.45611 8.40436 6.83332 0.002934 0.000503 0.002524
17.50825 6.37651 5.77650 -0.011841 -0.002013 0.010046
17.35485 7.29285 8.70173 0.008256 -0.002582 -0.012543
8.07012 10.50544 2.49031 0.011088 -0.005332 -0.008424
8.89387 10.24717 5.02017 0.000479 0.000587 0.006760
5.40967 11.26833 1.95474 -0.007908 -0.003655 0.006423
3.61487 11.97566 3.77564 0.012845 0.004966 -0.002793
18.47908 11.62111 5.24227 0.000207 0.005597 -0.002613
19.13916 9.96196 7.25228 0.003777 -0.005935 0.002133
19.53598 14.24958 5.27442 0.001386 -0.000965 -0.002331
21.08665 15.29520 7.16654 -0.007554 0.010092 0.005535
11.48029 9.57078 5.72358 0.006082 -0.006268 0.003805
9.99380 9.24102 8.24562 -0.010819 -0.001429 -0.005267
13.77294 11.13239 5.20364 -0.001865 0.006345 0.029612
18.09532 7.36057 7.10399 -0.007319 0.002444 0.016094
18.41030 7.66852 10.00629 -0.000232 -0.009907 0.002019
18.55879 5.12222 5.21720 -0.000572 0.011747 -0.014592
5.72667 10.01148 5.46129 0.000715 0.007973 -0.003032
6.31122 11.60108 4.94656 -0.003493 -0.002959 -0.003385
7.30551 10.90884 2.02847 -0.007804 0.001356 -0.003176
7.47953 7.51971 4.83956 -0.003768 -0.002571 0.008342
8.58562 7.59891 3.45146 0.000844 0.000457 -0.002693
6.83083 7.63853 3.18243 -0.002785 -0.000558 -0.003268
2.93245 9.28383 2.35295 -0.001686 0.000568 -0.000579
3.26179 8.80508 4.03674 -0.003967 0.000997 0.000997
4.39987 8.36313 2.74973 -0.002758 -0.004966 -0.001548
4.85453 11.73215 1.30823 -0.003463 0.003893 -0.004660
2.76300 11.72849 4.16533 -0.010525 -0.007692 0.005911
10.92915 11.22816 3.75055 0.003039 0.000675 0.001477
10.40304 12.00460 6.01399 -0.003598 -0.001749 0.000994
13.83237 8.48926 5.89852 -0.000498 -0.005079 0.001040
13.17566 9.19199 3.65914 -0.001250 -0.000788 -0.002944
9.92420 7.50291 6.36056 0.002306 0.000409 -0.004514
12.05253 7.80034 7.55389 -0.002641 0.003330 -0.004164
9.04524 9.57107 8.08163 0.000235 -0.008367 -0.006157
10.47285 9.84985 8.90529 0.005571 0.005667 0.005786
14.45793 11.43176 4.51388 0.016499 0.002035 -0.020688
13.94879 11.57689 6.10221 -0.002724 -0.009030 -0.006295
19.60745 12.76397 8.70137 -0.000305 0.004556 0.004893
20.75271 12.35895 7.41823 -0.002102 0.005122 -0.004301
18.84663 12.46890 4.91396 -0.001490 -0.008992 0.005345
16.83536 11.38017 8.70604 -0.001098 0.002017 -0.005389
16.16965 10.83961 7.14665 0.001158 -0.002164 0.004600
16.39850 12.57731 7.46015 0.000406 -0.003026 0.000111
18.20940 16.48388 7.16225 -0.000097 0.001626 0.001573
18.29397 15.58565 8.69762 0.003701 0.001366 -0.004949
17.27028 14.99232 7.37586 -0.009684 -0.000042 0.000553
19.77283 14.99895 4.70533 0.004066 -0.001677 0.001745
21.09847 15.99478 7.83736 -0.004148 -0.006575 -0.005436
19.80135 8.30245 5.38179 0.002072 0.003068 0.004659
20.63145 7.99544 7.65545 -0.001744 0.001267 0.000391
16.25459 5.73646 6.26936 0.004813 0.007655 -0.001132
17.26334 7.23272 4.58283 -0.000707 0.006856 -0.006745
16.23798 8.27997 8.79486 -0.001967 -0.008247 0.000873
16.83985 5.90369 8.87668 0.003766 -0.002921 -0.001385
18.60809 8.64046 10.22903 -0.002078 0.011943 -0.000316
19.22172 7.08744 10.20291 -0.003515 0.000541 -0.000334
19.29658 5.34326 4.55229 -0.007271 -0.002635 0.000369
18.84449 4.36574 5.83451 -0.000132 -0.011168 0.003016
-----------------------------------------------------------------------------------
total drift: 0.001264 -0.021053 -0.000111
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5139497196 eV
energy without entropy= -383.5639177784 energy(sigma->0) = -383.53060574
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.905
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.960
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.895
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 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
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 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 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 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 706.286
User time (sec): 632.419
System time (sec): 73.868
Elapsed time (sec): 709.284
Maximum memory used (kb): 1305284.
Average memory used (kb): N/A
Minor page faults: 375199
Major page faults: 0
Voluntary context switches: 13206