iterations/neb0_image01_iter17_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:47:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.202 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 36 1.10 35 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 0.579 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- 48 1.02 49 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- 71 1.02 72 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)
0.202493660 0.529217150 0.305636250
0.254478240 0.399028060 0.256828690
0.124263400 0.457969180 0.206920660
0.657676060 0.636664420 0.507009190
0.561072020 0.578921590 0.508221910
0.607743680 0.773766700 0.506894660
0.256416670 0.492200860 0.263848530
0.155813610 0.537656920 0.224635900
0.347913930 0.541396600 0.339874790
0.437100630 0.476915460 0.340715090
0.362292050 0.424294720 0.464279640
0.618188620 0.572818070 0.459131650
0.655308830 0.723287090 0.462118830
0.648531040 0.420211940 0.455542410
0.583601560 0.318808680 0.385110800
0.578500210 0.364653480 0.580080930
0.269014430 0.525295270 0.166037060
0.296459910 0.512373680 0.334704850
0.180324000 0.563427010 0.130331450
0.120493140 0.598789500 0.251682110
0.615964690 0.581057650 0.349470700
0.637958530 0.498087290 0.483470470
0.651167680 0.712488490 0.351639010
0.702883510 0.764734190 0.477786770
0.382677140 0.478534580 0.381553070
0.333129630 0.462058420 0.549707850
0.459086080 0.556617520 0.346908450
0.603170790 0.368017720 0.473613560
0.613681720 0.383425810 0.667086290
0.618633030 0.256108180 0.347812980
0.190893280 0.500571510 0.364093000
0.210369730 0.580043550 0.329785630
0.243514280 0.545437640 0.135246800
0.249321050 0.376000660 0.322631910
0.286189490 0.379953870 0.230088570
0.227699740 0.381924840 0.212161700
0.097750020 0.464182950 0.156863230
0.108729950 0.440242970 0.269116890
0.146669270 0.418159370 0.183312960
0.161821000 0.586603340 0.087213360
0.092096160 0.586436500 0.277682450
0.364296880 0.561392430 0.250055070
0.346769480 0.600218360 0.400922510
0.461077640 0.424487080 0.393233910
0.439188830 0.459606200 0.243946140
0.330801140 0.375143910 0.424047660
0.401745730 0.390022650 0.503601170
0.301512250 0.478564430 0.538788440
0.349103400 0.492492520 0.593696910
0.481926590 0.571593070 0.300927430
0.464950290 0.578840330 0.406795060
0.653576480 0.638191980 0.580093920
0.691753390 0.617928180 0.494558650
0.628221020 0.623446110 0.327602100
0.561192820 0.569002580 0.580376940
0.538993200 0.541987990 0.476427770
0.546626570 0.628867890 0.497338360
0.606981610 0.824188620 0.477483630
0.609798190 0.779275750 0.579847590
0.575677020 0.749604990 0.491715380
0.659085750 0.749943710 0.313698090
0.703285470 0.799721950 0.522474120
0.660045840 0.415119220 0.358770400
0.687712810 0.399773780 0.510351290
0.541828800 0.286814180 0.417954010
0.575446190 0.361635370 0.305516480
0.541272770 0.414019410 0.586317530
0.561319450 0.295193400 0.591787040
0.620275530 0.432030580 0.681951140
0.640728020 0.354362380 0.680188220
0.643231080 0.267159890 0.303499590
0.628161190 0.218290590 0.388990530
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)
0.20249366 0.52921715 0.30563625
0.25447824 0.39902806 0.25682869
0.12426340 0.45796918 0.20692066
0.65767606 0.63666442 0.50700919
0.56107202 0.57892159 0.50822191
0.60774368 0.77376670 0.50689466
0.25641667 0.49220086 0.26384853
0.15581361 0.53765692 0.22463590
0.34791393 0.54139660 0.33987479
0.43710063 0.47691546 0.34071509
0.36229205 0.42429472 0.46427964
0.61818862 0.57281807 0.45913165
0.65530883 0.72328709 0.46211883
0.64853104 0.42021194 0.45554241
0.58360156 0.31880868 0.38511080
0.57850021 0.36465348 0.58008093
0.26901443 0.52529527 0.16603706
0.29645991 0.51237368 0.33470485
0.18032400 0.56342701 0.13033145
0.12049314 0.59878950 0.25168211
0.61596469 0.58105765 0.34947070
0.63795853 0.49808729 0.48347047
0.65116768 0.71248849 0.35163901
0.70288351 0.76473419 0.47778677
0.38267714 0.47853458 0.38155307
0.33312963 0.46205842 0.54970785
0.45908608 0.55661752 0.34690845
0.60317079 0.36801772 0.47361356
0.61368172 0.38342581 0.66708629
0.61863303 0.25610818 0.34781298
0.19089328 0.50057151 0.36409300
0.21036973 0.58004355 0.32978563
0.24351428 0.54543764 0.13524680
0.24932105 0.37600066 0.32263191
0.28618949 0.37995387 0.23008857
0.22769974 0.38192484 0.21216170
0.09775002 0.46418295 0.15686323
0.10872995 0.44024297 0.26911689
0.14666927 0.41815937 0.18331296
0.16182100 0.58660334 0.08721336
0.09209616 0.58643650 0.27768245
0.36429688 0.56139243 0.25005507
0.34676948 0.60021836 0.40092251
0.46107764 0.42448708 0.39323391
0.43918883 0.45960620 0.24394614
0.33080114 0.37514391 0.42404766
0.40174573 0.39002265 0.50360117
0.30151225 0.47856443 0.53878844
0.34910340 0.49249252 0.59369691
0.48192659 0.57159307 0.30092743
0.46495029 0.57884033 0.40679506
0.65357648 0.63819198 0.58009392
0.69175339 0.61792818 0.49455865
0.62822102 0.62344611 0.32760210
0.56119282 0.56900258 0.58037694
0.53899320 0.54198799 0.47642777
0.54662657 0.62886789 0.49733836
0.60698161 0.82418862 0.47748363
0.60979819 0.77927575 0.57984759
0.57567702 0.74960499 0.49171538
0.65908575 0.74994371 0.31369809
0.70328547 0.79972195 0.52247412
0.66004584 0.41511922 0.35877040
0.68771281 0.39977378 0.51035129
0.54182880 0.28681418 0.41795401
0.57544619 0.36163537 0.30551648
0.54127277 0.41401941 0.58631753
0.56131945 0.29519340 0.59178704
0.62027553 0.43203058 0.68195114
0.64072802 0.35436238 0.68018822
0.64323108 0.26715989 0.30349959
0.62816119 0.21829059 0.38899053
position of ions in cartesian coordinates (Angst):
6.07480980 10.58434300 4.58454375
7.63434720 7.98056120 3.85243035
3.72790200 9.15938360 3.10380990
19.73028180 12.73328840 7.60513785
16.83216060 11.57843180 7.62332865
18.23231040 15.47533400 7.60341990
7.69250010 9.84401720 3.95772795
4.67440830 10.75313840 3.36953850
10.43741790 10.82793200 5.09812185
13.11301890 9.53830920 5.11072635
10.86876150 8.48589440 6.96419460
18.54565860 11.45636140 6.88697475
19.65926490 14.46574180 6.93178245
19.45593120 8.40423880 6.83313615
17.50804680 6.37617360 5.77666200
17.35500630 7.29306960 8.70121395
8.07043290 10.50590540 2.49055590
8.89379730 10.24747360 5.02057275
5.40972000 11.26854020 1.95497175
3.61479420 11.97579000 3.77523165
18.47894070 11.62115300 5.24206050
19.13875590 9.96174580 7.25205705
19.53503040 14.24976980 5.27458515
21.08650530 15.29468380 7.16680155
11.48031420 9.57069160 5.72329605
9.99388890 9.24116840 8.24561775
13.77258240 11.13235040 5.20362675
18.09512370 7.36035440 7.10420340
18.41045160 7.66851620 10.00629435
18.55899090 5.12216360 5.21719470
5.72679840 10.01143020 5.46139500
6.31109190 11.60087100 4.94678445
7.30542840 10.90875280 2.02870200
7.47963150 7.52001320 4.83947865
8.58568470 7.59907740 3.45132855
6.83099220 7.63849680 3.18242550
2.93250060 9.28365900 2.35294845
3.26189850 8.80485940 4.03675335
4.40007810 8.36318740 2.74969440
4.85463000 11.73206680 1.30820040
2.76288480 11.72873000 4.16523675
10.92890640 11.22784860 3.75082605
10.40308440 12.00436720 6.01383765
13.83232920 8.48974160 5.89850865
13.17566490 9.19212400 3.65919210
9.92403420 7.50287820 6.36071490
12.05237190 7.80045300 7.55401755
9.04536750 9.57128860 8.08182660
10.47310200 9.84985040 8.90545365
14.45779770 11.43186140 4.51391145
13.94850870 11.57680660 6.10192590
19.60729440 12.76383960 8.70140880
20.75260170 12.35856360 7.41837975
18.84663060 12.46892220 4.91403150
16.83578460 11.38005160 8.70565410
16.16979600 10.83975980 7.14641655
16.39879710 12.57735780 7.46007540
18.20944830 16.48377240 7.16225445
18.29394570 15.58551500 8.69771385
17.27031060 14.99209980 7.37573070
19.77257250 14.99887420 4.70547135
21.09856410 15.99443900 7.83711180
19.80137520 8.30238440 5.38155600
20.63138430 7.99547560 7.65526935
16.25486400 5.73628360 6.26931015
17.26338570 7.23270740 4.58274720
16.23818310 8.28038820 8.79476295
16.83958350 5.90386800 8.87680560
18.60826590 8.64061160 10.22926710
19.22184060 7.08724760 10.20282330
19.29693240 5.34319780 4.55249385
18.84483570 4.36581180 5.83485795
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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) : 0.1447313E+04 (-0.4419417E+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 = 13801.37047431
-Hartree energ DENC = -19319.91834255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72965616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02381453
eigenvalues EBANDS = -1103.74245121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.31310343 eV
energy without entropy = 1447.28928889 energy(sigma->0) = 1447.30516525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223137E+04 (-0.1145975E+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 = 13801.37047431
-Hartree energ DENC = -19319.91834255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72965616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03582660
eigenvalues EBANDS = -2326.89104653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.17652017 eV
energy without entropy = 224.14069357 energy(sigma->0) = 224.16457797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872734E+03 (-0.5838390E+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 = 13801.37047431
-Hartree energ DENC = -19319.91834255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72965616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03464105
eigenvalues EBANDS = -2914.16325573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09687457 eV
energy without entropy = -363.13151562 energy(sigma->0) = -363.10842159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042975E+02 (-0.7015399E+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 = 13801.37047431
-Hartree energ DENC = -19319.91834255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72965616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03916183
eigenvalues EBANDS = -2984.59752169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52661975 eV
energy without entropy = -433.56578158 energy(sigma->0) = -433.53967370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572130E+01 (-0.1569634E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2869428 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42590E+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 = 13801.37047431
-Hartree energ DENC = -19319.91834255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72965616
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938827
eigenvalues EBANDS = -2986.16987801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09874964 eV
energy without entropy = -435.13813791 energy(sigma->0) = -435.11187906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599550E+02 (-0.1480903E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3928869 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 = 13801.37047431
-Hartree energ DENC = -19748.79519421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04721414
PAW double counting = 10122.43636023 -9976.94615010
entropy T*S EENTRO = 0.04793729
eigenvalues EBANDS = -2531.50559818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10325093 eV
energy without entropy = -389.15118822 energy(sigma->0) = -389.11923003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474820E+01 (-0.1348930E+01)
number of electron 184.0000040 magnetization
augmentation part 6.1001232 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -19891.64323706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26990058
PAW double counting = 15017.39293881 -14872.62381597
entropy T*S EENTRO = 0.02852071
eigenvalues EBANDS = -2392.66491754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62843056 eV
energy without entropy = -385.65695127 energy(sigma->0) = -385.63793746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477140E+01 (-0.2103137E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1969436 magnetization
Broyden mixing:
rms(total) = 0.43225E+00 rms(broyden)= 0.43218E+00
rms(prec ) = 0.45183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.2747 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -19964.78204041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25974975
PAW double counting = 17234.31355389 -17089.75429485
entropy T*S EENTRO = 0.04041449
eigenvalues EBANDS = -2321.84085287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15129009 eV
energy without entropy = -384.19170458 energy(sigma->0) = -384.16476159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5434653E+00 (-0.1680951E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1680289 magnetization
Broyden mixing:
rms(total) = 0.13705E+00 rms(broyden)= 0.13689E+00
rms(prec ) = 0.15582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
2.2901 1.0822 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20047.67943785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47103187
PAW double counting = 18920.16922229 -18775.91957924
entropy T*S EENTRO = 0.02494027
eigenvalues EBANDS = -2242.28618206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60782481 eV
energy without entropy = -383.63276508 energy(sigma->0) = -383.61613824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6526617E-01 (-0.3374046E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1603080 magnetization
Broyden mixing:
rms(total) = 0.10537E+00 rms(broyden)= 0.10518E+00
rms(prec ) = 0.12223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
2.3097 1.0896 1.0297 0.7530 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20063.82996377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88657841
PAW double counting = 18978.47820739 -18834.19745487
entropy T*S EENTRO = 0.03316911
eigenvalues EBANDS = -2226.52527482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54255864 eV
energy without entropy = -383.57572775 energy(sigma->0) = -383.55361501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2558093E-01 (-0.2414296E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1557605 magnetization
Broyden mixing:
rms(total) = 0.98943E-01 rms(broyden)= 0.98742E-01
rms(prec ) = 0.11652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
2.2496 1.3204 1.0931 1.0931 0.9137 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20072.76243403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09325200
PAW double counting = 19002.89039261 -18858.58616587
entropy T*S EENTRO = 0.04104374
eigenvalues EBANDS = -2217.80524607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51697772 eV
energy without entropy = -383.55802146 energy(sigma->0) = -383.53065897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2344367E-01 (-0.2448896E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1592468 magnetization
Broyden mixing:
rms(total) = 0.89764E-01 rms(broyden)= 0.89493E-01
rms(prec ) = 0.10322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
2.0851 1.8552 1.0628 1.0628 0.7424 0.7424 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20087.35594685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31753525
PAW double counting = 18985.65121804 -18841.28919648
entropy T*S EENTRO = 0.04513658
eigenvalues EBANDS = -2203.47446050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49353405 eV
energy without entropy = -383.53867063 energy(sigma->0) = -383.50857957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1527767E-01 (-0.1777404E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1544922 magnetization
Broyden mixing:
rms(total) = 0.73230E-01 rms(broyden)= 0.72945E-01
rms(prec ) = 0.86198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
2.1389 2.1389 1.0950 1.0950 0.7708 0.7708 0.4261 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20097.30070584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50153062
PAW double counting = 18977.01801248 -18832.63246339
entropy T*S EENTRO = 0.04617457
eigenvalues EBANDS = -2193.72298471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47825638 eV
energy without entropy = -383.52443094 energy(sigma->0) = -383.49364790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1361882E-01 (-0.3224615E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1530321 magnetization
Broyden mixing:
rms(total) = 0.38928E-01 rms(broyden)= 0.38725E-01
rms(prec ) = 0.49239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.6003 2.6003 1.0977 1.0977 0.9198 0.9198 0.8548 0.3861 0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20109.38164259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70365447
PAW double counting = 18971.26699937 -18826.85452646
entropy T*S EENTRO = 0.04413364
eigenvalues EBANDS = -2181.85543590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46463755 eV
energy without entropy = -383.50877119 energy(sigma->0) = -383.47934876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2585913E-02 (-0.1570024E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1505471 magnetization
Broyden mixing:
rms(total) = 0.26978E-01 rms(broyden)= 0.26864E-01
rms(prec ) = 0.33948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
2.9432 2.6033 1.1331 1.1331 1.0841 0.9219 0.9219 0.5881 0.4032 0.4032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20127.29695897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96518643
PAW double counting = 18949.18570099 -18804.73744470
entropy T*S EENTRO = 0.04535807
eigenvalues EBANDS = -2164.23607337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46205164 eV
energy without entropy = -383.50740971 energy(sigma->0) = -383.47717100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5357692E-02 (-0.8447852E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1493398 magnetization
Broyden mixing:
rms(total) = 0.20256E-01 rms(broyden)= 0.20217E-01
rms(prec ) = 0.25687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2279
3.3839 2.5339 1.1748 1.1748 0.9823 0.9823 0.9694 0.7572 0.7572 0.3958
0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20135.38203472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05424030
PAW double counting = 18934.10559454 -18789.65026331
entropy T*S EENTRO = 0.04727198
eigenvalues EBANDS = -2156.25439803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46740933 eV
energy without entropy = -383.51468131 energy(sigma->0) = -383.48316666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7058065E-02 (-0.2736764E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1488590 magnetization
Broyden mixing:
rms(total) = 0.16607E-01 rms(broyden)= 0.16557E-01
rms(prec ) = 0.20595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
3.5883 2.5190 1.2682 1.2682 1.0224 1.0224 1.1273 0.7873 0.7873 0.5736
0.4011 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20142.00466147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10368767
PAW double counting = 18919.41536687 -18774.95306791
entropy T*S EENTRO = 0.04959436
eigenvalues EBANDS = -2149.69756682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47446739 eV
energy without entropy = -383.52406176 energy(sigma->0) = -383.49099885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.7956961E-02 (-0.3072048E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1480727 magnetization
Broyden mixing:
rms(total) = 0.13483E-01 rms(broyden)= 0.13457E-01
rms(prec ) = 0.16434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
3.8941 2.5535 1.6177 1.6177 1.0611 1.0611 0.9957 0.9957 0.8470 0.8470
0.5956 0.3995 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20146.97099588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13496787
PAW double counting = 18914.50939769 -18770.04737768
entropy T*S EENTRO = 0.05080422
eigenvalues EBANDS = -2144.77140048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48242436 eV
energy without entropy = -383.53322857 energy(sigma->0) = -383.49935909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9949148E-02 (-0.5618446E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1484450 magnetization
Broyden mixing:
rms(total) = 0.22302E-01 rms(broyden)= 0.22238E-01
rms(prec ) = 0.24151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
3.9622 2.5088 1.8009 1.2187 1.0095 1.0095 0.9382 0.9382 0.8506 0.6679
0.6679 0.6065 0.3998 0.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20151.35578988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14687372
PAW double counting = 18913.38898699 -18768.92550671
entropy T*S EENTRO = 0.04894213
eigenvalues EBANDS = -2140.40805965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49237350 eV
energy without entropy = -383.54131563 energy(sigma->0) = -383.50868755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1126865E-02 (-0.1377657E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1487008 magnetization
Broyden mixing:
rms(total) = 0.11004E-01 rms(broyden)= 0.10979E-01
rms(prec ) = 0.12448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
4.2765 2.5436 2.1083 0.9705 0.9705 1.1073 1.1073 1.0983 0.7831 0.7831
0.7458 0.7458 0.3981 0.3981 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20151.59121721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15341185
PAW double counting = 18912.82742410 -18768.36380823
entropy T*S EENTRO = 0.04993720
eigenvalues EBANDS = -2140.17917425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49124664 eV
energy without entropy = -383.54118384 energy(sigma->0) = -383.50789237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4172475E-02 (-0.5700627E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1483144 magnetization
Broyden mixing:
rms(total) = 0.12194E-01 rms(broyden)= 0.12186E-01
rms(prec ) = 0.13737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
5.0877 2.6340 2.3469 1.2362 1.2362 1.2915 1.0271 1.0271 0.9041 0.9041
0.6911 0.6911 0.5819 0.3999 0.3999 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20153.54571785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16269506
PAW double counting = 18913.83039152 -18769.36703528
entropy T*S EENTRO = 0.05016122
eigenvalues EBANDS = -2138.23809369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49541911 eV
energy without entropy = -383.54558034 energy(sigma->0) = -383.51213952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5876072E-02 (-0.5958490E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1481665 magnetization
Broyden mixing:
rms(total) = 0.56780E-02 rms(broyden)= 0.56536E-02
rms(prec ) = 0.64431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
5.9619 2.8331 2.3536 1.4337 1.3204 1.3204 1.0622 1.0622 0.9477 0.9477
0.7291 0.7291 0.6216 0.6216 0.3999 0.3999 0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20155.70107764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16629724
PAW double counting = 18916.11311015 -18771.64886112
entropy T*S EENTRO = 0.04971518
eigenvalues EBANDS = -2136.09265891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50129518 eV
energy without entropy = -383.55101037 energy(sigma->0) = -383.51786691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4654463E-02 (-0.2779095E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1479717 magnetization
Broyden mixing:
rms(total) = 0.55332E-02 rms(broyden)= 0.55286E-02
rms(prec ) = 0.61528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
6.5414 2.9628 2.4240 1.3701 1.3701 1.3548 1.3548 1.2040 0.9894 0.9894
0.6889 0.6889 0.8493 0.6897 0.6897 0.3999 0.3999 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20156.92189823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16456244
PAW double counting = 18917.42959442 -18772.96450616
entropy T*S EENTRO = 0.04967466
eigenvalues EBANDS = -2134.87555668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50594965 eV
energy without entropy = -383.55562431 energy(sigma->0) = -383.52250787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3368289E-02 (-0.1497822E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1480541 magnetization
Broyden mixing:
rms(total) = 0.28310E-02 rms(broyden)= 0.28251E-02
rms(prec ) = 0.32064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
7.1360 3.3751 2.2350 2.2350 1.4097 1.4097 1.1464 1.1464 0.9505 0.9505
0.7023 0.7023 0.8811 0.8811 0.6631 0.6631 0.3999 0.3999 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20157.50110601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16120602
PAW double counting = 18919.29516677 -18774.82917394
entropy T*S EENTRO = 0.04980640
eigenvalues EBANDS = -2134.29739708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50931794 eV
energy without entropy = -383.55912434 energy(sigma->0) = -383.52592007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1989422E-02 (-0.1195814E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1481660 magnetization
Broyden mixing:
rms(total) = 0.21022E-02 rms(broyden)= 0.20928E-02
rms(prec ) = 0.23528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
7.4670 3.5096 2.3384 2.3384 1.4317 1.4317 1.1334 1.1334 1.0531 1.0531
0.8871 0.8871 0.7011 0.7011 0.8594 0.6515 0.6515 0.3999 0.3999 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20157.77712399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15717438
PAW double counting = 18919.93579893 -18775.46930421
entropy T*S EENTRO = 0.04992398
eigenvalues EBANDS = -2134.01995635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51130736 eV
energy without entropy = -383.56123134 energy(sigma->0) = -383.52794869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9499373E-03 (-0.5171261E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1480433 magnetization
Broyden mixing:
rms(total) = 0.16279E-02 rms(broyden)= 0.16224E-02
rms(prec ) = 0.17950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
7.5767 3.8670 2.3605 2.3605 1.3808 1.3808 1.4627 1.0315 1.0315 1.1168
1.1168 0.8750 0.8750 0.7082 0.7082 0.8131 0.6760 0.6760 0.3999 0.3999
0.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20157.86212126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15578967
PAW double counting = 18919.57116976 -18775.10468527
entropy T*S EENTRO = 0.05005004
eigenvalues EBANDS = -2133.93464015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51225730 eV
energy without entropy = -383.56230734 energy(sigma->0) = -383.52894064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7440064E-03 (-0.2845234E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1480081 magnetization
Broyden mixing:
rms(total) = 0.14702E-02 rms(broyden)= 0.14695E-02
rms(prec ) = 0.16085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
7.8736 4.1647 2.3419 2.3419 2.3061 1.3471 1.3471 1.1394 0.8834 0.8834
0.9566 0.9566 1.0186 1.0186 0.7022 0.7022 0.8677 0.6664 0.6664 0.3999
0.3999 0.5011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20157.91403333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15446620
PAW double counting = 18919.78242902 -18775.31614936
entropy T*S EENTRO = 0.05005998
eigenvalues EBANDS = -2133.88195372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51300130 eV
energy without entropy = -383.56306129 energy(sigma->0) = -383.52968796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4105773E-03 (-0.2840108E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1479762 magnetization
Broyden mixing:
rms(total) = 0.56906E-03 rms(broyden)= 0.56443E-03
rms(prec ) = 0.65367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
7.9545 4.4488 2.4174 2.4174 2.2609 1.4264 1.4264 1.1231 1.1231 1.0698
1.0698 0.9672 0.9672 0.8964 0.8964 0.7042 0.7042 0.8024 0.6626 0.6626
0.3999 0.3999 0.5013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20157.96811648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15367420
PAW double counting = 18919.63785398 -18775.17175833
entropy T*S EENTRO = 0.04996298
eigenvalues EBANDS = -2133.82720814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51341188 eV
energy without entropy = -383.56337486 energy(sigma->0) = -383.53006621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1995271E-03 (-0.1045979E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1480122 magnetization
Broyden mixing:
rms(total) = 0.75183E-03 rms(broyden)= 0.74918E-03
rms(prec ) = 0.81691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5744
8.2408 4.8651 2.6655 2.6655 2.1434 1.4835 1.4835 1.4374 1.0551 1.0551
1.0096 1.0096 0.7028 0.7028 1.0221 0.9070 0.9070 0.8997 0.8997 0.6644
0.6644 0.3999 0.3999 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20157.99026939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15333618
PAW double counting = 18919.52828188 -18775.06213686
entropy T*S EENTRO = 0.04994762
eigenvalues EBANDS = -2133.80495075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51361141 eV
energy without entropy = -383.56355903 energy(sigma->0) = -383.53026061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1517854E-03 (-0.5830513E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480208 magnetization
Broyden mixing:
rms(total) = 0.38457E-03 rms(broyden)= 0.38396E-03
rms(prec ) = 0.42457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
8.4535 5.4086 3.0839 2.5192 1.7164 1.7164 1.6600 1.0939 1.0939 1.1535
1.1535 1.0494 1.0494 0.9374 0.9374 0.7034 0.7034 0.9272 0.9272 0.8315
0.3999 0.3999 0.6664 0.6664 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20158.02581620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15323214
PAW double counting = 18919.37041977 -18774.90435459
entropy T*S EENTRO = 0.04995590
eigenvalues EBANDS = -2133.76938012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51376319 eV
energy without entropy = -383.56371909 energy(sigma->0) = -383.53041516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5793640E-04 (-0.4894266E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480198 magnetization
Broyden mixing:
rms(total) = 0.28269E-03 rms(broyden)= 0.28113E-03
rms(prec ) = 0.31324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
8.4386 5.5934 3.0242 2.5130 1.9086 1.7484 1.7484 1.4272 1.2199 1.2199
1.1175 1.1175 0.9664 0.9664 0.9390 0.9390 0.7030 0.7030 0.8217 0.8217
0.8383 0.3999 0.3999 0.6657 0.6657 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20158.03225033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15328756
PAW double counting = 18919.33862083 -18774.87253177
entropy T*S EENTRO = 0.04998982
eigenvalues EBANDS = -2133.76311715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51382113 eV
energy without entropy = -383.56381095 energy(sigma->0) = -383.53048440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3525721E-04 (-0.1765642E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480067 magnetization
Broyden mixing:
rms(total) = 0.28870E-03 rms(broyden)= 0.28827E-03
rms(prec ) = 0.32047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6230
8.6590 5.8693 3.0600 2.6590 2.1237 2.1237 1.6853 1.6853 1.1610 1.1610
0.7031 0.7031 0.9492 0.9492 1.0565 1.0565 1.0448 1.0448 0.9327 0.9327
0.3999 0.3999 0.8143 0.8143 0.6652 0.6652 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20158.03335931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15327916
PAW double counting = 18919.39787017 -18774.93176474
entropy T*S EENTRO = 0.04998865
eigenvalues EBANDS = -2133.76205022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51385639 eV
energy without entropy = -383.56384504 energy(sigma->0) = -383.53051927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3347160E-04 (-0.1407046E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1480061 magnetization
Broyden mixing:
rms(total) = 0.18444E-03 rms(broyden)= 0.18427E-03
rms(prec ) = 0.20105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6206
8.6545 6.0971 2.8210 2.8210 2.4809 2.4809 1.6077 1.6077 1.1452 1.1452
1.0955 1.0955 0.7031 0.7031 0.9315 0.9315 1.0605 1.0605 0.9149 0.9149
0.8161 0.8161 0.8406 0.3999 0.3999 0.6652 0.6652 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20158.04465824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15329199
PAW double counting = 18919.39336736 -18774.92727203
entropy T*S EENTRO = 0.04997733
eigenvalues EBANDS = -2133.75077617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51388986 eV
energy without entropy = -383.56386718 energy(sigma->0) = -383.53054897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9428328E-05 (-0.5386576E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1480061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13801.37047431
-Hartree energ DENC = -20158.04618665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15329177
PAW double counting = 18919.41359297 -18774.94750813
entropy T*S EENTRO = 0.04997025
eigenvalues EBANDS = -2133.74923939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51389929 eV
energy without entropy = -383.56386953 energy(sigma->0) = -383.53055604
--------------------------------------------------------------------------------------------------------
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 -57.5923 2 -57.4282 3 -57.9731 4 -57.6493 5 -57.5664
6 -58.0254 7 -93.0740 8 -93.5283 9 -93.0576 10 -92.7920
11 -92.7829 12 -93.1755 13 -93.5759 14 -93.1402 15 -92.8332
16 -92.8023 17 -79.3746 18 -79.7194 19 -80.4387 20 -80.2505
21 -79.4978 22 -79.8090 23 -80.5024 24 -80.2947 25 -71.9836
26 -72.2364 27 -72.2540 28 -71.9492 29 -72.1622 30 -72.3417
31 -41.7085 32 -41.6156 33 -43.4196 34 -41.2263 35 -41.1814
36 -41.2855 37 -41.7703 38 -41.8051 39 -41.7415 40 -44.7610
41 -44.6948 42 -39.7660 43 -39.7390 44 -39.7013 45 -39.7710
46 -39.7296 47 -39.8119 48 -42.9275 49 -42.9460 50 -42.9256
51 -42.9668 52 -41.7668 53 -41.6781 54 -43.5347 55 -41.3712
56 -41.3081 57 -41.4465 58 -41.8202 59 -41.8495 60 -41.7978
61 -44.8248 62 -44.7382 63 -39.9195 64 -39.8484 65 -39.8573
66 -39.8372 67 -39.7487 68 -39.8058 69 -42.9176 70 -42.9220
71 -43.0456 72 -43.0639
E-fermi : -5.1935 XC(G=0): -1.0396 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0641 2.00000
2 -25.0138 2.00000
3 -24.5127 2.00000
4 -24.4573 2.00000
5 -24.1522 2.00000
6 -24.0692 2.00000
7 -23.6430 2.00000
8 -23.5368 2.00000
9 -20.5264 2.00000
10 -20.5128 2.00000
11 -20.3409 2.00000
12 -20.3258 2.00000
13 -19.5590 2.00000
14 -19.5428 2.00000
15 -17.2960 2.00000
16 -17.2352 2.00000
17 -16.7993 2.00000
18 -16.7069 2.00000
19 -16.3924 2.00000
20 -16.2825 2.00000
21 -13.7141 2.00000
22 -13.5992 2.00000
23 -13.3721 2.00000
24 -13.2374 2.00000
25 -12.8137 2.00000
26 -12.7715 2.00000
27 -12.5643 2.00000
28 -12.5189 2.00000
29 -12.2678 2.00000
30 -12.1434 2.00000
31 -11.7051 2.00000
32 -11.6298 2.00000
33 -11.4545 2.00000
34 -11.3581 2.00000
35 -11.3169 2.00000
36 -11.3096 2.00000
37 -10.5636 2.00000
38 -10.5230 2.00000
39 -10.2436 2.00000
40 -10.1824 2.00000
41 -10.0069 2.00000
42 -9.9309 2.00000
43 -9.8540 2.00000
44 -9.7908 2.00000
45 -9.6605 2.00000
46 -9.6303 2.00000
47 -9.5592 2.00000
48 -9.4880 2.00000
49 -9.4584 2.00000
50 -9.3912 2.00000
51 -9.2726 2.00000
52 -9.1711 2.00000
53 -9.1596 2.00000
54 -9.0990 2.00000
55 -9.0863 2.00000
56 -8.9521 2.00000
57 -8.8004 2.00000
58 -8.7276 2.00000
59 -8.6495 2.00000
60 -8.6363 2.00000
61 -8.4761 2.00000
62 -8.4514 2.00000
63 -8.2263 2.00000
64 -8.1978 2.00000
65 -8.1042 2.00000
66 -8.0804 2.00000
67 -7.9344 2.00000
68 -7.9283 2.00000
69 -7.8582 2.00000
70 -7.7969 2.00000
71 -7.5337 2.00000
72 -7.4731 2.00000
73 -7.4292 2.00000
74 -7.3565 2.00000
75 -7.1991 2.00000
76 -7.1040 2.00000
77 -7.0782 2.00000
78 -7.0451 2.00000
79 -6.8768 2.00000
80 -6.8620 2.00000
81 -6.7680 2.00000
82 -6.7380 2.00000
83 -6.7063 2.00000
84 -6.5724 2.00000
85 -6.0999 2.00000
86 -6.0440 2.00000
87 -5.9610 2.00000
88 -5.9011 2.00001
89 -5.4028 2.05864
90 -5.4007 2.05693
91 -5.3512 1.97424
92 -5.3308 1.91019
93 -0.8342 -0.00000
94 -0.7689 -0.00000
95 -0.3727 -0.00000
96 -0.3469 -0.00000
97 -0.2076 -0.00000
98 -0.1097 -0.00000
99 -0.0654 -0.00000
100 -0.0431 -0.00000
101 0.1399 0.00000
102 0.2361 0.00000
103 0.2842 0.00000
104 0.3341 0.00000
105 0.3719 0.00000
106 0.4064 0.00000
107 0.5091 0.00000
108 0.5215 0.00000
109 0.5413 0.00000
110 0.5975 0.00000
111 0.6348 0.00000
112 0.6597 0.00000
113 0.6690 0.00000
114 0.6968 0.00000
115 0.7481 0.00000
116 0.7560 0.00000
117 0.7998 0.00000
118 0.8155 0.00000
119 0.8289 0.00000
120 0.8420 0.00000
121 0.9037 0.00000
122 0.9157 0.00000
123 0.9226 0.00000
124 1.0292 0.00000
125 1.0479 0.00000
126 1.0769 0.00000
127 1.0983 0.00000
128 1.1119 0.00000
129 1.1394 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 0.003
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
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.203 -0.038 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.006
0.203 -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 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 5065.64020 3577.34907 5158.36833 590.48136 -452.93552 1366.39973
Hartree 7063.39463 5705.18746 7389.47154 491.94689 -379.83503 1323.44792
E(xc) -723.82054 -724.03751 -723.86088 0.27834 -0.29834 -0.11259
Local -14120.92565-11271.45305-14514.85292 -1074.44797 811.07123 -2691.64756
n-local -65.34325 -63.02975 -64.64862 0.03564 -0.27650 -1.23691
augment 10.97168 10.20978 10.07247 -0.36038 1.46893 -0.06103
Kinetic 2746.06366 2741.94364 2721.43992 -7.72065 20.73534 3.22845
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2565379 -11.0676234 -11.2474093 0.2132375 -0.0698831 0.0180058
in kB -2.0038855 -1.9702550 -2.0022605 0.0379605 -0.0124406 0.0032054
external PRESSURE = -1.9921337 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 -.923E+02 0.297E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 0.355E-05 -.523E-04 0.196E-03
0.521E+02 0.182E+03 0.274E+02 -.518E+02 -.179E+03 -.271E+02 -.320E+00 -.305E+01 -.264E+00 0.107E-03 -.106E-03 0.366E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.247E+00 -.198E-05 0.271E-04 0.227E-04
-.123E+03 -.278E+02 -.104E+03 0.120E+03 0.280E+02 0.102E+03 0.267E+01 -.167E+00 0.258E+01 -.204E-04 -.626E-04 0.880E-04
0.883E+02 -.526E+02 -.857E+02 -.854E+02 0.521E+02 0.845E+02 -.285E+01 0.553E+00 0.124E+01 0.286E-04 -.103E-04 0.239E-03
0.562E+02 -.147E+03 -.630E+02 -.540E+02 0.146E+03 0.618E+02 -.222E+01 0.166E+01 0.124E+01 0.725E-05 -.482E-04 0.161E-03
0.787E+02 0.545E+02 -.184E+01 -.808E+02 -.564E+02 0.236E+00 0.217E+01 0.182E+01 0.159E+01 0.212E-03 -.262E-04 0.189E-03
0.112E+03 0.230E+02 -.217E+02 -.113E+03 -.259E+02 0.234E+02 0.153E+00 0.287E+01 -.164E+01 -.158E-04 -.129E-03 0.525E-04
-.316E+02 -.159E+03 0.260E+02 0.333E+02 0.162E+03 -.272E+02 -.164E+01 -.247E+01 0.120E+01 -.149E-03 -.460E-03 0.313E-03
-.611E+02 0.939E+02 0.731E+02 0.627E+02 -.949E+02 -.740E+02 -.163E+01 0.101E+01 0.871E+00 -.623E-03 -.593E-03 0.107E-03
0.900E+01 0.161E+03 -.742E+02 -.919E+01 -.164E+03 0.756E+02 0.193E+00 0.218E+01 -.136E+01 -.213E-03 0.376E-03 0.239E-03
-.238E+02 -.478E+02 -.467E+02 0.220E+02 0.505E+02 0.470E+02 0.174E+01 -.277E+01 -.372E+00 0.135E-03 -.292E-03 0.779E-04
-.370E+02 -.867E+02 -.564E+02 0.349E+02 0.863E+02 0.590E+02 0.204E+01 0.412E+00 -.263E+01 -.982E-04 -.581E-04 0.792E-04
-.201E+03 0.100E+03 0.502E+02 0.203E+03 -.103E+03 -.517E+02 -.196E+01 0.220E+01 0.148E+01 0.716E-04 0.184E-03 0.153E-03
0.599E+02 0.957E+02 0.862E+02 -.617E+02 -.960E+02 -.878E+02 0.182E+01 0.338E+00 0.160E+01 -.549E-04 0.516E-04 0.841E-04
0.831E+02 0.107E+03 -.976E+02 -.844E+02 -.107E+03 0.996E+02 0.138E+01 0.197E+00 -.195E+01 0.174E-03 0.438E-04 0.274E-03
-.933E+02 -.651E+02 0.260E+03 0.129E+03 0.624E+02 -.270E+03 -.360E+02 0.269E+01 0.104E+02 0.180E-03 -.101E-03 -.229E-03
0.661E+02 -.554E+02 -.104E+03 -.729E+02 0.525E+02 0.121E+03 0.687E+01 0.298E+01 -.176E+02 0.182E-03 -.222E-03 0.481E-03
0.582E+02 -.111E+03 0.243E+03 -.244E+02 0.102E+03 -.241E+03 -.338E+02 0.883E+01 -.162E+01 -.382E-04 -.687E-04 -.248E-03
0.227E+03 -.228E+03 -.518E+02 -.211E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.850E+01 -.157E-03 -.159E-03 0.247E-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 0.144E-03 -.747E-04 -.253E-03
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-.797E+02 -.116E+03 0.249E+03 0.692E+02 0.827E+02 -.254E+03 0.105E+02 0.328E+02 0.561E+01 0.668E-04 -.634E-04 -.243E-03
-.303E+03 -.170E+03 -.281E+02 0.330E+03 0.156E+03 0.471E+01 -.263E+02 0.139E+02 0.234E+02 -.166E-03 -.131E-04 0.184E-03
-.184E+02 0.484E+02 -.598E+01 0.183E+02 -.500E+02 0.634E+01 0.962E-01 0.161E+01 -.357E+00 -.496E-03 -.358E-03 0.382E-03
0.900E+02 0.408E+02 -.200E+03 -.889E+02 -.560E+02 0.203E+03 -.115E+01 0.153E+02 -.309E+01 -.724E-04 -.144E-03 0.103E-03
-.130E+02 -.120E+03 0.601E+02 -.782E+00 0.121E+03 -.647E+02 0.138E+02 -.161E+00 0.465E+01 0.314E-03 -.231E-03 0.249E-03
-.286E+02 0.124E+03 0.320E+00 0.275E+02 -.124E+03 0.978E-01 0.107E+01 0.628E+00 -.415E+00 0.473E-04 -.497E-04 0.181E-03
-.602E+02 0.766E+02 -.208E+03 0.469E+02 -.819E+02 0.214E+03 0.133E+02 0.531E+01 -.608E+01 0.282E-04 0.676E-04 0.231E-05
-.679E+02 0.180E+03 0.985E+02 0.541E+02 -.181E+03 -.104E+03 0.138E+02 0.116E+01 0.589E+01 -.512E-05 0.107E-03 0.151E-03
0.427E+02 0.278E+02 -.718E+02 -.444E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.101E-04 -.199E-04 0.909E-04
0.786E+01 -.737E+02 -.428E+02 -.673E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.114E-04 0.222E-04 0.692E-04
0.442E+02 -.464E+02 0.773E+02 -.503E+02 0.497E+02 -.813E+02 0.614E+01 -.336E+01 0.395E+01 0.272E-04 -.991E-05 -.503E-04
0.253E+02 0.631E+02 -.495E+02 -.260E+02 -.654E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.203E-04 -.318E-04 0.650E-04
-.375E+02 0.598E+02 0.336E+02 0.422E+02 -.617E+02 -.356E+02 -.465E+01 0.190E+01 0.196E+01 0.667E-04 -.456E-04 -.201E-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 -.376E-05 -.466E-04 -.409E-04
0.707E+02 0.143E+02 0.468E+02 -.746E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.236E-05 0.555E-05 -.102E-04
0.555E+02 0.406E+02 -.475E+02 -.578E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.689E-05 0.101E-04 0.337E-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 0.946E-05 -.395E-05 -.114E-04
0.632E+02 -.603E+02 0.931E+02 -.678E+02 0.643E+02 -.988E+02 0.458E+01 -.402E+01 0.565E+01 -.223E-04 0.962E-05 -.790E-04
0.112E+03 0.292E+00 -.449E+02 -.119E+03 -.217E+01 0.482E+02 0.737E+01 0.187E+01 -.336E+01 -.977E-04 -.361E-04 0.834E-04
-.141E+02 -.343E+02 0.481E+02 0.151E+02 0.352E+02 -.510E+02 -.102E+01 -.867E+00 0.286E+01 -.388E-04 -.424E-04 -.212E-04
0.638E+01 -.625E+02 -.269E+02 -.644E+01 0.649E+02 0.288E+02 0.604E-01 -.245E+01 -.190E+01 -.470E-04 -.539E-04 0.710E-04
-.169E+02 0.409E+02 -.859E+01 0.183E+02 -.431E+02 0.102E+02 -.149E+01 0.214E+01 -.160E+01 -.412E-04 -.961E-04 0.469E-04
-.895E+01 0.225E+02 0.551E+02 0.906E+01 -.232E+02 -.581E+02 -.116E+00 0.728E+00 0.299E+01 -.519E-04 -.887E-04 -.602E-04
0.246E+02 0.596E+02 -.146E+01 -.266E+02 -.616E+02 0.213E+00 0.195E+01 0.205E+01 0.125E+01 0.884E-05 0.537E-04 0.481E-04
-.187E+02 0.434E+02 -.308E+02 0.212E+02 -.449E+02 0.320E+02 -.247E+01 0.146E+01 -.124E+01 -.616E-04 0.457E-04 0.200E-04
0.849E+02 -.192E+02 -.259E+02 -.916E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 0.237E-03 -.893E-04 0.634E-04
-.197E+02 -.433E+02 -.780E+02 0.230E+02 0.475E+02 0.828E+02 -.337E+01 -.421E+01 -.473E+01 -.135E-03 -.161E-03 -.161E-03
-.452E+02 -.386E+02 0.669E+02 0.500E+02 0.408E+02 -.718E+02 -.479E+01 -.217E+01 0.493E+01 0.221E-03 0.791E-04 -.208E-03
-.573E+01 -.538E+02 -.598E+02 0.690E+01 0.570E+02 0.661E+02 -.117E+01 -.320E+01 -.632E+01 0.492E-04 0.107E-03 0.295E-03
-.194E+02 -.998E+01 -.856E+02 0.189E+02 0.101E+02 0.908E+02 0.545E+00 -.100E+00 -.523E+01 -.223E-04 -.104E-04 0.749E-04
-.926E+02 0.163E+02 -.781E+01 0.975E+02 -.181E+02 0.696E+01 -.489E+01 0.181E+01 0.844E+00 0.220E-04 -.410E-04 -.297E-05
-.348E+02 -.622E+02 0.741E+02 0.377E+02 0.691E+02 -.770E+02 -.296E+01 -.688E+01 0.289E+01 0.855E-05 -.393E-04 -.392E-04
0.163E+02 -.335E+01 -.799E+02 -.163E+02 0.236E+01 0.852E+02 0.335E-01 0.993E+00 -.528E+01 -.424E-05 -.108E-04 0.883E-04
0.465E+02 0.254E+02 0.762E+01 -.498E+02 -.290E+02 -.994E+01 0.326E+01 0.364E+01 0.233E+01 0.118E-04 -.269E-04 0.603E-04
0.424E+02 -.632E+02 -.925E+01 -.446E+02 0.680E+02 0.847E+01 0.214E+01 -.482E+01 0.780E+00 -.736E-05 0.227E-04 0.549E-04
0.115E+02 -.815E+02 0.139E+02 -.117E+02 0.865E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.641E-06 -.343E-04 0.373E-04
0.473E+01 -.349E+02 -.734E+02 -.450E+01 0.355E+02 0.787E+02 -.229E+00 -.556E+00 -.532E+01 -.393E-05 -.121E-04 0.572E-04
0.626E+02 -.139E+02 -.367E+00 -.674E+02 0.116E+02 -.736E+00 0.474E+01 0.232E+01 0.110E+01 0.995E-06 -.103E-04 0.381E-04
-.347E+02 -.887E+02 0.866E+02 0.367E+02 0.950E+02 -.916E+02 -.202E+01 -.628E+01 0.504E+01 0.138E-04 0.972E-05 -.745E-04
-.367E+02 -.900E+02 -.711E+02 0.371E+02 0.961E+02 0.768E+02 -.352E+00 -.604E+01 -.569E+01 -.177E-04 0.446E-04 0.978E-04
-.453E+02 0.148E+02 0.510E+02 0.460E+02 -.150E+02 -.539E+02 -.723E+00 0.158E+00 0.298E+01 0.296E-04 0.460E-05 0.286E-05
-.702E+02 0.254E+02 -.191E+02 0.726E+02 -.263E+02 0.208E+02 -.243E+01 0.843E+00 -.171E+01 -.886E-05 -.928E-05 0.187E-04
0.384E+02 0.423E+02 -.571E+00 -.410E+02 -.436E+02 0.155E+01 0.263E+01 0.134E+01 -.982E+00 -.176E-04 0.330E-05 0.245E-04
0.821E+01 0.474E+00 0.514E+02 -.875E+01 0.132E+01 -.539E+02 0.539E+00 -.179E+01 0.249E+01 0.275E-05 0.104E-04 0.194E-04
0.395E+02 -.359E+01 -.262E+02 -.418E+02 0.559E+01 0.264E+02 0.231E+01 -.201E+01 -.197E+00 0.181E-04 -.490E-05 0.403E-04
0.196E+02 0.561E+02 -.245E+02 -.206E+02 -.590E+02 0.249E+02 0.110E+01 0.286E+01 -.391E+00 0.268E-04 0.380E-04 -.672E-05
-.273E+02 -.581E+02 -.545E+02 0.286E+02 0.650E+02 0.562E+02 -.133E+01 -.687E+01 -.166E+01 -.243E-04 -.101E-03 -.468E-04
-.749E+02 0.569E+02 -.445E+02 0.805E+02 -.611E+02 0.459E+02 -.567E+01 0.413E+01 -.147E+01 -.962E-04 0.884E-04 -.669E-04
-.695E+02 0.113E+02 0.646E+02 0.746E+02 -.978E+01 -.694E+02 -.514E+01 -.153E+01 0.478E+01 0.347E-04 0.298E-04 0.147E-04
-.344E+02 0.828E+02 -.331E+02 0.363E+02 -.882E+02 0.374E+02 -.195E+01 0.540E+01 -.431E+01 0.919E-05 0.167E-04 0.373E-04
-----------------------------------------------------------------------------------------------
0.397E+02 -.587E+02 -.318E+02 -.249E-12 0.355E-12 -.291E-12 -.397E+02 0.587E+02 0.318E+02 -.186E-03 -.305E-02 0.420E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07481 10.58434 4.58454 0.012634 -0.005029 0.000949
7.63435 7.98056 3.85243 -0.003229 -0.009868 0.002403
3.72790 9.15938 3.10381 0.000400 0.000828 -0.000177
19.73028 12.73329 7.60514 0.001486 0.004332 0.001281
16.83216 11.57843 7.62333 0.000461 0.000115 0.000329
18.23231 15.47533 7.60342 -0.004505 0.000812 -0.003695
7.69250 9.84402 3.95773 0.006745 -0.008803 -0.009816
4.67441 10.75314 3.36954 0.002500 0.002136 0.004869
10.43742 10.82793 5.09812 0.000200 -0.007001 0.001041
13.11302 9.53831 5.11073 0.001663 0.005119 0.000199
10.86876 8.48589 6.96419 -0.003024 -0.001823 0.007500
18.54566 11.45636 6.88697 0.004912 -0.001792 0.005489
19.65926 14.46574 6.93178 0.004078 0.008535 -0.000168
19.45593 8.40424 6.83314 0.003467 0.000400 0.002710
17.50805 6.37617 5.77666 -0.000497 0.004610 0.000301
17.35501 7.29307 8.70121 0.001117 -0.001871 0.006742
8.07043 10.50591 2.49056 0.004983 -0.005587 -0.006725
8.89380 10.24747 5.02057 -0.004337 -0.000396 0.000756
5.40972 11.26854 1.95497 -0.006085 -0.002791 0.001373
3.61479 11.97579 3.77523 0.005553 0.003978 0.000248
18.47894 11.62115 5.24206 0.000053 0.003409 0.001443
19.13876 9.96175 7.25206 0.002788 -0.000465 0.001323
19.53503 14.24977 5.27459 0.005455 -0.001256 -0.001503
21.08651 15.29468 7.16680 0.006497 0.009795 -0.000089
11.48031 9.57069 5.72330 -0.000644 -0.004798 0.006491
9.99389 9.24117 8.24562 -0.006270 -0.000808 -0.002293
13.77258 11.13235 5.20363 0.003717 0.007969 0.015823
18.09512 7.36035 7.10420 0.000232 0.003621 0.002338
18.41045 7.66852 10.00629 -0.001070 -0.004915 -0.001164
18.55899 5.12216 5.21719 -0.002167 0.006840 -0.007508
5.72680 10.01143 5.46139 -0.002186 0.005101 0.000275
6.31109 11.60087 4.94678 -0.002752 0.000928 -0.002428
7.30543 10.90875 2.02870 -0.004370 0.000694 -0.002590
7.47963 7.52001 4.83948 -0.003716 -0.003364 0.008923
8.58568 7.59908 3.45133 0.000253 0.001572 -0.001880
6.83099 7.63850 3.18243 -0.004660 -0.000601 -0.004448
2.93250 9.28366 2.35295 -0.001112 0.000614 0.000015
3.26190 8.80486 4.03675 -0.002549 0.002685 -0.000869
4.40008 8.36319 2.74969 -0.004048 -0.003048 -0.000757
4.85463 11.73207 1.30820 -0.002901 0.003615 -0.004337
2.76288 11.72873 4.16524 -0.004233 -0.006179 0.003220
10.92891 11.22785 3.75083 0.006733 0.005603 -0.009756
10.40308 12.00437 6.01384 -0.002961 0.007109 0.006324
13.83233 8.48974 5.89851 0.002973 -0.010806 0.004015
13.17566 9.19212 3.65919 -0.000469 -0.002304 -0.005880
9.92403 7.50288 6.36071 0.002139 -0.000645 -0.004760
12.05237 7.80045 7.55402 0.000302 0.000996 -0.002975
9.04537 9.57129 8.08183 -0.001796 -0.007696 -0.006948
10.47310 9.84985 8.90545 0.003765 0.003118 0.002964
14.45780 11.43186 4.51391 0.011655 -0.000570 -0.016962
13.94851 11.57681 6.10193 -0.001798 -0.005266 0.003430
19.60729 12.76384 8.70141 0.000101 0.003826 0.002022
20.75260 12.35856 7.41838 0.000515 0.003547 -0.004643
18.84663 12.46892 4.91403 -0.000860 -0.006290 0.003426
16.83578 11.38005 8.70565 -0.002541 0.001152 0.001150
16.16980 10.83976 7.14642 -0.001070 -0.004013 0.003747
16.39880 12.57736 7.46008 -0.002160 0.000039 0.000384
18.20945 16.48377 7.16225 0.000046 0.001901 0.001636
18.29395 15.58551 8.69771 0.002993 0.001759 -0.006048
17.27031 14.99210 7.37573 -0.005078 0.001742 0.001494
19.77257 14.99887 4.70547 0.003920 -0.001119 0.000848
21.09856 15.99444 7.83711 -0.003551 0.001098 0.001521
19.80138 8.30238 5.38156 0.000746 0.002399 0.006255
20.63138 7.99548 7.65527 -0.002563 0.000978 -0.000091
16.25486 5.73628 6.26931 -0.002393 0.003615 0.001618
17.26339 7.23271 4.58275 -0.000660 0.003470 -0.001832
16.23818 8.28039 8.79476 -0.000560 -0.009326 0.000648
16.83958 5.90387 8.87681 0.004909 0.000496 -0.002405
18.60827 8.64061 10.22927 -0.003145 0.003244 -0.002426
19.22184 7.08725 10.20282 -0.005173 0.002655 -0.000691
19.29693 5.34320 4.55249 -0.006953 -0.001441 -0.000348
18.84484 4.36581 5.83486 -0.001903 -0.006586 -0.001314
-----------------------------------------------------------------------------------
total drift: 0.002128 -0.014078 -0.000454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5138992861 eV
energy without entropy= -383.5638695328 energy(sigma->0) = -383.53055604
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.678 0.984 0.238 1.901
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 0.274 1.914
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
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 3.176
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 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. 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): 716.189
User time (sec): 636.858
System time (sec): 79.331
Elapsed time (sec): 718.432
Maximum memory used (kb): 1304452.
Average memory used (kb): N/A
Minor page faults: 387892
Major page faults: 0
Voluntary context switches: 13107