iterations/neb0_image02_iter27_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 03:49:40
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.369 0.470- 14 1.74 16 1.76 15 1.76
29 0.611 0.384 0.663- 70 1.01 69 1.01 16 1.73
30 0.616 0.257 0.343- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.382 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.49
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.432 0.678- 29 1.01
70 0.638 0.355 0.676- 29 1.01
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205103850 0.528757230 0.309818960
0.257040210 0.398539110 0.261092110
0.126835740 0.457478860 0.211117130
0.655131540 0.637149110 0.502784770
0.558568270 0.579400720 0.504279760
0.605155700 0.774259210 0.502745410
0.259028500 0.491714610 0.268065860
0.158373660 0.537199940 0.228880420
0.350523430 0.540938820 0.344146730
0.439656090 0.476417810 0.344759130
0.364902890 0.423851860 0.468563630
0.615629120 0.573313660 0.455015320
0.652715260 0.723806730 0.457969510
0.645969250 0.420675770 0.451273910
0.581073660 0.319220960 0.380771140
0.575864980 0.365031070 0.575624450
0.271612280 0.524728970 0.170182620
0.299012290 0.511961560 0.338929110
0.182831510 0.562924740 0.134512690
0.123056480 0.598354930 0.255907630
0.613188540 0.581606370 0.345387880
0.635400050 0.498558290 0.479236280
0.648415210 0.712993260 0.347488750
0.700316470 0.765221070 0.473521280
0.385265710 0.478050970 0.385799510
0.335696700 0.461552080 0.553961070
0.461631540 0.556111080 0.350889790
0.600654860 0.368506640 0.469563380
0.611297420 0.383987720 0.662735490
0.615964800 0.256521260 0.343405980
0.193483700 0.500135360 0.368286680
0.212960750 0.579604120 0.333937540
0.246129630 0.544941790 0.139421710
0.251879720 0.375485280 0.326888550
0.288765540 0.379508480 0.234321820
0.230274600 0.381504250 0.216344570
0.100341160 0.463712620 0.161034400
0.111283320 0.439750200 0.273286510
0.149245670 0.417674360 0.187503590
0.164348280 0.586151070 0.091384250
0.094666140 0.585942640 0.281933890
0.366913850 0.560976940 0.254251100
0.349364150 0.599822450 0.405211820
0.463662770 0.423966840 0.397355800
0.441762050 0.459026450 0.247950250
0.333446680 0.374700490 0.428231920
0.404371000 0.389551290 0.507786580
0.304093490 0.478037360 0.542888950
0.351672140 0.492059370 0.597900290
0.484554490 0.571049320 0.304962350
0.467373640 0.578349110 0.410784650
0.651002940 0.638647840 0.575880930
0.689206710 0.618443420 0.490309530
0.625601340 0.623866110 0.323473010
0.558631680 0.569558080 0.576431930
0.536588450 0.542363610 0.472433440
0.544082210 0.629324580 0.493215860
0.604404730 0.824661160 0.473296950
0.607198080 0.779804230 0.575681230
0.573084240 0.750108260 0.487551530
0.656483840 0.750369870 0.309527020
0.700687650 0.800181290 0.518214340
0.657455010 0.415612020 0.354605860
0.685144610 0.400306280 0.506202360
0.539297310 0.287397930 0.413799000
0.572893640 0.362161000 0.301370390
0.538694430 0.414428860 0.582282260
0.558791000 0.295646870 0.587681490
0.617636390 0.432468080 0.677785030
0.638106400 0.354871100 0.676038870
0.640635830 0.267616750 0.299223170
0.625542570 0.218681370 0.384706970
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)
0.20510385 0.52875723 0.30981896
0.25704021 0.39853911 0.26109211
0.12683574 0.45747886 0.21111713
0.65513154 0.63714911 0.50278477
0.55856827 0.57940072 0.50427976
0.60515570 0.77425921 0.50274541
0.25902850 0.49171461 0.26806586
0.15837366 0.53719994 0.22888042
0.35052343 0.54093882 0.34414673
0.43965609 0.47641781 0.34475913
0.36490289 0.42385186 0.46856363
0.61562912 0.57331366 0.45501532
0.65271526 0.72380673 0.45796951
0.64596925 0.42067577 0.45127391
0.58107366 0.31922096 0.38077114
0.57586498 0.36503107 0.57562445
0.27161228 0.52472897 0.17018262
0.29901229 0.51196156 0.33892911
0.18283151 0.56292474 0.13451269
0.12305648 0.59835493 0.25590763
0.61318854 0.58160637 0.34538788
0.63540005 0.49855829 0.47923628
0.64841521 0.71299326 0.34748875
0.70031647 0.76522107 0.47352128
0.38526571 0.47805097 0.38579951
0.33569670 0.46155208 0.55396107
0.46163154 0.55611108 0.35088979
0.60065486 0.36850664 0.46956338
0.61129742 0.38398772 0.66273549
0.61596480 0.25652126 0.34340598
0.19348370 0.50013536 0.36828668
0.21296075 0.57960412 0.33393754
0.24612963 0.54494179 0.13942171
0.25187972 0.37548528 0.32688855
0.28876554 0.37950848 0.23432182
0.23027460 0.38150425 0.21634457
0.10034116 0.46371262 0.16103440
0.11128332 0.43975020 0.27328651
0.14924567 0.41767436 0.18750359
0.16434828 0.58615107 0.09138425
0.09466614 0.58594264 0.28193389
0.36691385 0.56097694 0.25425110
0.34936415 0.59982245 0.40521182
0.46366277 0.42396684 0.39735580
0.44176205 0.45902645 0.24795025
0.33344668 0.37470049 0.42823192
0.40437100 0.38955129 0.50778658
0.30409349 0.47803736 0.54288895
0.35167214 0.49205937 0.59790029
0.48455449 0.57104932 0.30496235
0.46737364 0.57834911 0.41078465
0.65100294 0.63864784 0.57588093
0.68920671 0.61844342 0.49030953
0.62560134 0.62386611 0.32347301
0.55863168 0.56955808 0.57643193
0.53658845 0.54236361 0.47243344
0.54408221 0.62932458 0.49321586
0.60440473 0.82466116 0.47329695
0.60719808 0.77980423 0.57568123
0.57308424 0.75010826 0.48755153
0.65648384 0.75036987 0.30952702
0.70068765 0.80018129 0.51821434
0.65745501 0.41561202 0.35460586
0.68514461 0.40030628 0.50620236
0.53929731 0.28739793 0.41379900
0.57289364 0.36216100 0.30137039
0.53869443 0.41442886 0.58228226
0.55879100 0.29564687 0.58768149
0.61763639 0.43246808 0.67778503
0.63810640 0.35487110 0.67603887
0.64063583 0.26761675 0.29922317
0.62554257 0.21868137 0.38470697
position of ions in cartesian coordinates (Angst):
6.15311550 10.57514460 4.64728440
7.71120630 7.97078220 3.91638165
3.80507220 9.14957720 3.16675695
19.65394620 12.74298220 7.54177155
16.75704810 11.58801440 7.56419640
18.15467100 15.48518420 7.54118115
7.77085500 9.83429220 4.02098790
4.75120980 10.74399880 3.43320630
10.51570290 10.81877640 5.16220095
13.18968270 9.52835620 5.17138695
10.94708670 8.47703720 7.02845445
18.46887360 11.46627320 6.82522980
19.58145780 14.47613460 6.86954265
19.37907750 8.41351540 6.76910865
17.43220980 6.38441920 5.71156710
17.27594940 7.30062140 8.63436675
8.14836840 10.49457940 2.55273930
8.97036870 10.23923120 5.08393665
5.48494530 11.25849480 2.01769035
3.69169440 11.96709860 3.83861445
18.39565620 11.63212740 5.18081820
19.06200150 9.97116580 7.18854420
19.45245630 14.25986520 5.21233125
21.00949410 15.30442140 7.10281920
11.55797130 9.56101940 5.78699265
10.07090100 9.23104160 8.30941605
13.84894620 11.12222160 5.26334685
18.01964580 7.37013280 7.04345070
18.33892260 7.67975440 9.94103235
18.47894400 5.13042520 5.15108970
5.80451100 10.00270720 5.52430020
6.38882250 11.59208240 5.00906310
7.38388890 10.89883580 2.09132565
7.55639160 7.50970560 4.90332825
8.66296620 7.59016960 3.51482730
6.90823800 7.63008500 3.24516855
3.01023480 9.27425240 2.41551600
3.33849960 8.79500400 4.09929765
4.47737010 8.35348720 2.81255385
4.93044840 11.72302140 1.37076375
2.83998420 11.71885280 4.22900835
11.00741550 11.21953880 3.81376650
10.48092450 11.99644900 6.07817730
13.90988310 8.47933680 5.96033700
13.25286150 9.18052900 3.71925375
10.00340040 7.49400980 6.42347880
12.13113000 7.79102580 7.61679870
9.12280470 9.56074720 8.14333425
10.55016420 9.84118740 8.96850435
14.53663470 11.42098640 4.57443525
14.02120920 11.56698220 6.16176975
19.53008820 12.77295680 8.63821395
20.67620130 12.36886840 7.35464295
18.76804020 12.47732220 4.85209515
16.75895040 11.39116160 8.64647895
16.09765350 10.84727220 7.08650160
16.32246630 12.58649160 7.39823790
18.13214190 16.49322320 7.09945425
18.21594240 15.59608460 8.63521845
17.19252720 15.00216520 7.31327295
19.69451520 15.00739740 4.64290530
21.02062950 16.00362580 7.77321510
19.72365030 8.31224040 5.31908790
20.55433830 8.00612560 7.59303540
16.17891930 5.74795860 6.20698500
17.18680920 7.24322000 4.52055585
16.16083290 8.28857720 8.73423390
16.76373000 5.91293740 8.81522235
18.52909170 8.64936160 10.16677545
19.14319200 7.09742200 10.14058305
19.21907490 5.35233500 4.48834755
18.76627710 4.37362740 5.77060455
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2389
Maximum index for augmentation-charges 1427 (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) : 0.1448053E+04 (-0.4419294E+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 = 13991.50971116
-Hartree energ DENC = -19509.95581003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77478110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00786133
eigenvalues EBANDS = -1103.13335968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.05313606 eV
energy without entropy = 1448.04527472 energy(sigma->0) = 1448.05051561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223609E+04 (-0.1146956E+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 = 13991.50971116
-Hartree energ DENC = -19509.95581003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77478110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05684070
eigenvalues EBANDS = -2326.79090789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.44456722 eV
energy without entropy = 224.38772652 energy(sigma->0) = 224.42562032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873164E+03 (-0.5841861E+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 = 13991.50971116
-Hartree energ DENC = -19509.95581003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77478110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03495428
eigenvalues EBANDS = -2914.08546579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.87187711 eV
energy without entropy = -362.90683139 energy(sigma->0) = -362.88352854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7059726E+02 (-0.7035962E+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 = 13991.50971116
-Hartree energ DENC = -19509.95581003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77478110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03931192
eigenvalues EBANDS = -2984.68707877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46913244 eV
energy without entropy = -433.50844436 energy(sigma->0) = -433.48223641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583819E+01 (-0.1581225E+01)
number of electron 184.0000034 magnetization
augmentation part 8.2867319 magnetization
Broyden mixing:
rms(total) = 0.42608E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -19509.95581003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77478110
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946397
eigenvalues EBANDS = -2986.27104950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05295113 eV
energy without entropy = -435.09241510 energy(sigma->0) = -435.06610578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596594E+02 (-0.1480364E+02)
number of electron 184.0000030 magnetization
augmentation part 6.3925990 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -19938.67811229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08633355
PAW double counting = 10120.73282866 -9975.24117555
entropy T*S EENTRO = 0.05208583
eigenvalues EBANDS = -2531.79038393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08700698 eV
energy without entropy = -389.13909280 energy(sigma->0) = -389.10436892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464917E+01 (-0.1351586E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1009819 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20081.45952708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29331568
PAW double counting = 15012.20460726 -14867.43367135
entropy T*S EENTRO = 0.03274692
eigenvalues EBANDS = -2393.01097783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62208965 eV
energy without entropy = -385.65483657 energy(sigma->0) = -385.63300529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1479959E+01 (-0.2067797E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1953241 magnetization
Broyden mixing:
rms(total) = 0.43176E+00 rms(broyden)= 0.43169E+00
rms(prec ) = 0.45108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2636 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20154.69427034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28689772
PAW double counting = 17229.75519474 -17085.19523613
entropy T*S EENTRO = 0.04976636
eigenvalues EBANDS = -2322.09589938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14213028 eV
energy without entropy = -384.19189663 energy(sigma->0) = -384.15871906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5532169E+00 (-0.1077117E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1690635 magnetization
Broyden mixing:
rms(total) = 0.11712E+00 rms(broyden)= 0.11698E+00
rms(prec ) = 0.13611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.3092 1.0574 0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20237.02156079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45130538
PAW double counting = 18902.45123405 -18758.19464651
entropy T*S EENTRO = 0.03889273
eigenvalues EBANDS = -2243.06555500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58891339 eV
energy without entropy = -383.62780612 energy(sigma->0) = -383.60187763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6845425E-01 (-0.1311982E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1585816 magnetization
Broyden mixing:
rms(total) = 0.91579E-01 rms(broyden)= 0.91522E-01
rms(prec ) = 0.10856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
2.2657 1.2536 0.8536 0.9672 0.9672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20255.56067672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97286776
PAW double counting = 18990.10296449 -18845.82266336
entropy T*S EENTRO = 0.04616296
eigenvalues EBANDS = -2225.01053103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52045914 eV
energy without entropy = -383.56662211 energy(sigma->0) = -383.53584680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2138314E-01 (-0.1578842E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1582294 magnetization
Broyden mixing:
rms(total) = 0.82781E-01 rms(broyden)= 0.82610E-01
rms(prec ) = 0.98223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
2.2557 1.3742 0.9997 0.9997 0.6433 0.6433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20267.84845017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16545998
PAW double counting = 18979.72452907 -18835.39196516
entropy T*S EENTRO = 0.05153779
eigenvalues EBANDS = -2212.95160426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49907600 eV
energy without entropy = -383.55061379 energy(sigma->0) = -383.51625527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2032116E-01 (-0.2607474E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1552945 magnetization
Broyden mixing:
rms(total) = 0.59366E-01 rms(broyden)= 0.59188E-01
rms(prec ) = 0.73716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
1.9839 1.9839 1.0943 1.0943 0.5945 0.5945 0.5175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20276.89448899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34894897
PAW double counting = 18983.82142636 -18839.46543206
entropy T*S EENTRO = 0.05116749
eigenvalues EBANDS = -2204.09179337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47875484 eV
energy without entropy = -383.52992234 energy(sigma->0) = -383.49581068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9573485E-02 (-0.5176226E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1559356 magnetization
Broyden mixing:
rms(total) = 0.65161E-01 rms(broyden)= 0.65014E-01
rms(prec ) = 0.78098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.3781 2.3781 1.1081 1.1081 0.8623 0.8041 0.8041 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20288.89326453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53529831
PAW double counting = 18963.88641626 -18819.49302803
entropy T*S EENTRO = 0.05310240
eigenvalues EBANDS = -2192.30912254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46918136 eV
energy without entropy = -383.52228376 energy(sigma->0) = -383.48688216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1247462E-01 (-0.2903676E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1518203 magnetization
Broyden mixing:
rms(total) = 0.57360E-01 rms(broyden)= 0.57153E-01
rms(prec ) = 0.66102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
2.4330 2.4330 1.0933 1.0933 0.7905 0.7905 0.5793 0.5793 0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20307.57135606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85248168
PAW double counting = 18956.66762155 -18812.23804345
entropy T*S EENTRO = 0.04884355
eigenvalues EBANDS = -2173.96767076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45670674 eV
energy without entropy = -383.50555029 energy(sigma->0) = -383.47298793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1751415E-02 (-0.1222055E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1506801 magnetization
Broyden mixing:
rms(total) = 0.23376E-01 rms(broyden)= 0.23174E-01
rms(prec ) = 0.32524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.9852 2.5393 1.1368 1.1368 1.0808 0.7149 0.7149 0.5430 0.5430 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20311.47464832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90267598
PAW double counting = 18948.81696434 -18804.38274950
entropy T*S EENTRO = 0.05017470
eigenvalues EBANDS = -2170.11878928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45495533 eV
energy without entropy = -383.50513002 energy(sigma->0) = -383.47168023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3898890E-02 (-0.1129595E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1502623 magnetization
Broyden mixing:
rms(total) = 0.31876E-01 rms(broyden)= 0.31759E-01
rms(prec ) = 0.37156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
3.1918 2.5235 1.1978 1.1978 1.0183 1.0183 0.6781 0.6781 0.4105 0.4105
0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20323.32043441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05405841
PAW double counting = 18932.31119667 -18787.85571131
entropy T*S EENTRO = 0.05010617
eigenvalues EBANDS = -2158.44948650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45885422 eV
energy without entropy = -383.50896039 energy(sigma->0) = -383.47555627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4735479E-02 (-0.4219974E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1492747 magnetization
Broyden mixing:
rms(total) = 0.19000E-01 rms(broyden)= 0.18894E-01
rms(prec ) = 0.23656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
3.4288 2.4946 1.2799 1.2799 0.9882 0.9882 0.9168 0.6336 0.6336 0.4558
0.4558 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20328.33160412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09673096
PAW double counting = 18922.06160592 -18777.60364097
entropy T*S EENTRO = 0.05042712
eigenvalues EBANDS = -2153.48852535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46358970 eV
energy without entropy = -383.51401681 energy(sigma->0) = -383.48039873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9132275E-02 (-0.1502308E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1493254 magnetization
Broyden mixing:
rms(total) = 0.13641E-01 rms(broyden)= 0.13630E-01
rms(prec ) = 0.17263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
4.2862 2.5018 2.0922 1.0718 1.0718 1.1349 1.1349 0.9888 0.6495 0.6495
0.4170 0.4170 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20334.55542186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13901281
PAW double counting = 18915.75960263 -18771.29882933
entropy T*S EENTRO = 0.05039536
eigenvalues EBANDS = -2147.31889834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47272197 eV
energy without entropy = -383.52311733 energy(sigma->0) = -383.48952042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1327486E-01 (-0.4059452E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1482531 magnetization
Broyden mixing:
rms(total) = 0.75124E-02 rms(broyden)= 0.74710E-02
rms(prec ) = 0.91569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
5.7063 2.7108 2.4439 1.1152 1.1152 1.0685 0.9635 0.9635 0.8591 0.6624
0.6624 0.4231 0.4231 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20343.33069630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18758516
PAW double counting = 18907.02140926 -18762.55898940
entropy T*S EENTRO = 0.04960190
eigenvalues EBANDS = -2138.60632422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48599683 eV
energy without entropy = -383.53559873 energy(sigma->0) = -383.50253080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5850639E-02 (-0.1236912E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1488053 magnetization
Broyden mixing:
rms(total) = 0.60430E-02 rms(broyden)= 0.60382E-02
rms(prec ) = 0.69586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
5.7890 2.6808 2.4579 1.0746 1.0746 1.0897 1.0359 1.0359 0.6728 0.6728
0.6819 0.5408 0.4189 0.4189 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20346.33412010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19599237
PAW double counting = 18904.59503333 -18760.13107584
entropy T*S EENTRO = 0.04980372
eigenvalues EBANDS = -2135.61889770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49184747 eV
energy without entropy = -383.54165119 energy(sigma->0) = -383.50844871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2188781E-02 (-0.1220999E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1487899 magnetization
Broyden mixing:
rms(total) = 0.54705E-02 rms(broyden)= 0.54699E-02
rms(prec ) = 0.63368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
5.8718 2.6369 2.4868 1.1592 1.1020 1.1020 0.9449 0.9449 0.9585 0.9585
0.8502 0.6564 0.6564 0.4212 0.4212 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20346.60941637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19457407
PAW double counting = 18906.66772088 -18762.20338017
entropy T*S EENTRO = 0.04981430
eigenvalues EBANDS = -2135.34476572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49403625 eV
energy without entropy = -383.54385055 energy(sigma->0) = -383.51064101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5735844E-02 (-0.3276074E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1487816 magnetization
Broyden mixing:
rms(total) = 0.22181E-02 rms(broyden)= 0.22044E-02
rms(prec ) = 0.30067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
6.6713 3.0241 2.3271 1.9062 1.2949 1.2949 1.0938 1.0938 0.8553 0.8553
0.7959 0.7959 0.6581 0.6581 0.4210 0.4210 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20347.17849646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18629346
PAW double counting = 18913.81118870 -18769.34565374
entropy T*S EENTRO = 0.04963191
eigenvalues EBANDS = -2134.77415272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49977209 eV
energy without entropy = -383.54940400 energy(sigma->0) = -383.51631606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5596644E-02 (-0.3768797E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1485782 magnetization
Broyden mixing:
rms(total) = 0.31953E-02 rms(broyden)= 0.31903E-02
rms(prec ) = 0.35021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
7.2181 3.3574 2.3464 2.3464 1.2000 1.2000 1.1443 1.1443 0.9388 0.9388
0.8572 0.8572 0.8335 0.6588 0.6588 0.4210 0.4210 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20347.98948897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17705853
PAW double counting = 18918.82467402 -18774.35845440
entropy T*S EENTRO = 0.04953071
eigenvalues EBANDS = -2133.96010538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50536874 eV
energy without entropy = -383.55489944 energy(sigma->0) = -383.52187897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1509220E-02 (-0.6326459E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1484080 magnetization
Broyden mixing:
rms(total) = 0.21224E-02 rms(broyden)= 0.21210E-02
rms(prec ) = 0.23792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
7.5255 3.8830 2.4485 2.4485 1.2906 1.2906 1.2050 1.2050 1.0014 1.0014
0.9561 0.8427 0.8427 0.7976 0.6579 0.6579 0.4209 0.4209 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.23467013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17510370
PAW double counting = 18917.42336101 -18772.95720630
entropy T*S EENTRO = 0.04952156
eigenvalues EBANDS = -2133.71440454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50687796 eV
energy without entropy = -383.55639951 energy(sigma->0) = -383.52338514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1357142E-02 (-0.7811198E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1484660 magnetization
Broyden mixing:
rms(total) = 0.11064E-02 rms(broyden)= 0.11054E-02
rms(prec ) = 0.12851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
7.7334 4.2861 2.4552 2.4552 1.4015 1.4015 1.1776 1.1776 1.1408 0.9581
0.9581 0.8716 0.8716 0.7861 0.7861 0.6580 0.6580 0.2949 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.28527583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17081327
PAW double counting = 18915.82321731 -18771.35721544
entropy T*S EENTRO = 0.04955881
eigenvalues EBANDS = -2133.66074996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50823510 eV
energy without entropy = -383.55779391 energy(sigma->0) = -383.52475470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4177319E-03 (-0.7167933E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1484445 magnetization
Broyden mixing:
rms(total) = 0.78704E-03 rms(broyden)= 0.78662E-03
rms(prec ) = 0.92423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
8.1163 4.6026 2.6040 2.6040 1.6109 1.6109 1.2133 1.2133 1.1249 1.0848
1.0848 0.9256 0.9256 0.8534 0.8534 0.8269 0.6582 0.6582 0.2949 0.4210
0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.35133831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17083440
PAW double counting = 18915.91923255 -18771.45343313
entropy T*S EENTRO = 0.04957114
eigenvalues EBANDS = -2133.59493622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50865283 eV
energy without entropy = -383.55822397 energy(sigma->0) = -383.52517654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5482012E-03 (-0.2538165E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1484939 magnetization
Broyden mixing:
rms(total) = 0.57214E-03 rms(broyden)= 0.57007E-03
rms(prec ) = 0.64842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
8.2406 5.0919 2.6247 2.5272 1.3129 1.3129 1.4777 1.4777 1.4182 1.0393
1.0393 0.9758 0.9758 0.8591 0.8591 0.8779 0.8166 0.6582 0.6582 0.2949
0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.41661139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17035082
PAW double counting = 18914.47792046 -18770.01209532
entropy T*S EENTRO = 0.04961517
eigenvalues EBANDS = -2133.52979753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50920103 eV
energy without entropy = -383.55881620 energy(sigma->0) = -383.52573942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1248762E-03 (-0.3547810E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1484663 magnetization
Broyden mixing:
rms(total) = 0.39975E-03 rms(broyden)= 0.39732E-03
rms(prec ) = 0.45491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6005
8.2398 5.1878 2.6398 2.5195 1.6379 1.6379 1.3261 1.3261 1.2437 1.2437
1.1183 1.1183 0.9211 0.9211 0.8515 0.8515 0.6582 0.6582 0.7877 0.7877
0.2949 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.43897343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17098680
PAW double counting = 18914.77460669 -18770.30900006
entropy T*S EENTRO = 0.04963123
eigenvalues EBANDS = -2133.50799389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50932591 eV
energy without entropy = -383.55895714 energy(sigma->0) = -383.52586965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9042142E-04 (-0.3329946E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1484245 magnetization
Broyden mixing:
rms(total) = 0.40024E-03 rms(broyden)= 0.39982E-03
rms(prec ) = 0.44038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
8.4689 5.6798 3.0836 2.3876 2.3521 1.5359 1.3201 1.3201 1.2750 1.2750
1.0815 1.0815 0.9676 0.9676 0.8618 0.8618 0.8658 0.8658 0.8369 0.6582
0.6582 0.2949 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.45650095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17128137
PAW double counting = 18914.95645107 -18770.49090710
entropy T*S EENTRO = 0.04962433
eigenvalues EBANDS = -2133.49078180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50941633 eV
energy without entropy = -383.55904066 energy(sigma->0) = -383.52595777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8407155E-04 (-0.2305195E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1484259 magnetization
Broyden mixing:
rms(total) = 0.23754E-03 rms(broyden)= 0.23741E-03
rms(prec ) = 0.26594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6703
8.6036 5.8675 3.3364 2.4809 2.4809 1.5898 1.5898 1.2532 1.2532 1.1995
1.0818 1.0818 1.0720 1.0720 0.9776 0.9776 0.8669 0.8669 0.8268 0.8268
0.6582 0.6582 0.2949 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.47267481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17115631
PAW double counting = 18914.80144968 -18770.33587573
entropy T*S EENTRO = 0.04962032
eigenvalues EBANDS = -2133.47459292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50950040 eV
energy without entropy = -383.55912072 energy(sigma->0) = -383.52604051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3501743E-04 (-0.1823698E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1484544 magnetization
Broyden mixing:
rms(total) = 0.11592E-03 rms(broyden)= 0.11529E-03
rms(prec ) = 0.12963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
8.7613 6.2438 4.0104 2.6533 2.4706 1.7843 1.7843 1.1845 1.1845 1.2001
1.2001 1.2102 1.2102 0.9591 0.9591 0.8757 0.8757 0.9242 0.8616 0.8616
0.8252 0.6582 0.6582 0.2949 0.4210 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.47639978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17096735
PAW double counting = 18914.84686875 -18770.38122867
entropy T*S EENTRO = 0.04960959
eigenvalues EBANDS = -2133.47076941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50953542 eV
energy without entropy = -383.55914500 energy(sigma->0) = -383.52607195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.2449865E-04 (-0.1004904E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1484527 magnetization
Broyden mixing:
rms(total) = 0.87103E-04 rms(broyden)= 0.86867E-04
rms(prec ) = 0.94814E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6926
8.7812 6.4198 4.1247 2.5659 2.4036 1.8483 1.8483 1.1851 1.1851 1.2587
1.2587 1.1693 1.1693 0.2949 0.4210 0.4210 0.6582 0.6582 1.1031 0.9418
0.9418 0.8803 0.8803 0.8777 0.8206 0.8206 0.7643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.48315604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17105639
PAW double counting = 18915.04875932 -18770.58310829
entropy T*S EENTRO = 0.04960703
eigenvalues EBANDS = -2133.46413507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50955992 eV
energy without entropy = -383.55916694 energy(sigma->0) = -383.52609559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4004660E-05 (-0.3500009E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1484527 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13991.50971116
-Hartree energ DENC = -20348.48443457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17108582
PAW double counting = 18915.03129064 -18770.56564742
entropy T*S EENTRO = 0.04960952
eigenvalues EBANDS = -2133.46288466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50956392 eV
energy without entropy = -383.55917344 energy(sigma->0) = -383.52610043
--------------------------------------------------------------------------------------------------------
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 -57.5858 2 -57.4236 3 -57.9670 4 -57.6511 5 -57.5689
6 -58.0271 7 -93.0675 8 -93.5226 9 -93.0613 10 -92.7938
11 -92.7763 12 -93.1767 13 -93.5790 14 -93.1337 15 -92.8325
16 -92.8057 17 -79.3703 18 -79.7157 19 -80.4296 20 -80.2469
21 -79.5060 22 -79.8039 23 -80.5017 24 -80.2999 25 -71.9829
26 -72.2296 27 -72.2545 28 -71.9422 29 -72.1609 30 -72.3356
31 -41.7016 32 -41.6076 33 -43.4161 34 -41.2202 35 -41.1744
36 -41.2814 37 -41.7656 38 -41.7990 39 -41.7346 40 -44.7506
41 -44.6870 42 -39.7603 43 -39.7351 44 -39.6974 45 -39.7661
46 -39.7214 47 -39.8065 48 -42.9236 49 -42.9361 50 -42.9143
51 -42.9720 52 -41.7670 53 -41.6818 54 -43.5441 55 -41.3796
56 -41.3158 57 -41.4559 58 -41.8233 59 -41.8529 60 -41.8010
61 -44.8242 62 -44.7466 63 -39.9316 64 -39.8344 65 -39.8567
66 -39.8459 67 -39.7498 68 -39.8240 69 -42.9466 70 -42.9627
71 -43.0364 72 -43.0421
E-fermi : -5.1903 XC(G=0): -1.0368 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0654 2.00000
2 -25.0049 2.00000
3 -24.5184 2.00000
4 -24.4500 2.00000
5 -24.1542 2.00000
6 -24.0641 2.00000
7 -23.6448 2.00000
8 -23.5317 2.00000
9 -20.5220 2.00000
10 -20.5122 2.00000
11 -20.3420 2.00000
12 -20.3230 2.00000
13 -19.5566 2.00000
14 -19.5420 2.00000
15 -17.2992 2.00000
16 -17.2275 2.00000
17 -16.8052 2.00000
18 -16.7001 2.00000
19 -16.3983 2.00000
20 -16.2757 2.00000
21 -13.7123 2.00000
22 -13.5925 2.00000
23 -13.3703 2.00000
24 -13.2321 2.00000
25 -12.8098 2.00000
26 -12.7710 2.00000
27 -12.5665 2.00000
28 -12.5097 2.00000
29 -12.2704 2.00000
30 -12.1393 2.00000
31 -11.7068 2.00000
32 -11.6268 2.00000
33 -11.4429 2.00000
34 -11.3579 2.00000
35 -11.3511 2.00000
36 -11.3092 2.00000
37 -10.5619 2.00000
38 -10.5182 2.00000
39 -10.2456 2.00000
40 -10.1759 2.00000
41 -10.0115 2.00000
42 -9.9245 2.00000
43 -9.8570 2.00000
44 -9.7844 2.00000
45 -9.6590 2.00000
46 -9.6339 2.00000
47 -9.5531 2.00000
48 -9.4926 2.00000
49 -9.4554 2.00000
50 -9.3864 2.00000
51 -9.2751 2.00000
52 -9.1744 2.00000
53 -9.1552 2.00000
54 -9.0972 2.00000
55 -9.0818 2.00000
56 -8.9470 2.00000
57 -8.8026 2.00000
58 -8.7200 2.00000
59 -8.6438 2.00000
60 -8.6312 2.00000
61 -8.4765 2.00000
62 -8.4469 2.00000
63 -8.2290 2.00000
64 -8.1918 2.00000
65 -8.1084 2.00000
66 -8.0737 2.00000
67 -7.9295 2.00000
68 -7.9276 2.00000
69 -7.8617 2.00000
70 -7.7916 2.00000
71 -7.5416 2.00000
72 -7.4684 2.00000
73 -7.4346 2.00000
74 -7.3510 2.00000
75 -7.2045 2.00000
76 -7.1090 2.00000
77 -7.0734 2.00000
78 -7.0394 2.00000
79 -6.8762 2.00000
80 -6.8562 2.00000
81 -6.7726 2.00000
82 -6.7317 2.00000
83 -6.7086 2.00000
84 -6.5676 2.00000
85 -6.0982 2.00000
86 -6.0447 2.00000
87 -5.9557 2.00000
88 -5.8976 2.00001
89 -5.3994 2.05846
90 -5.3884 2.04823
91 -5.3519 1.98398
92 -5.3274 1.90931
93 -0.8344 -0.00000
94 -0.7651 -0.00000
95 -0.3727 -0.00000
96 -0.3371 -0.00000
97 -0.2046 -0.00000
98 -0.1090 -0.00000
99 -0.0573 -0.00000
100 -0.0369 -0.00000
101 0.1438 0.00000
102 0.2414 0.00000
103 0.2854 0.00000
104 0.3366 0.00000
105 0.3760 0.00000
106 0.4060 0.00000
107 0.5132 0.00000
108 0.5229 0.00000
109 0.5461 0.00000
110 0.6043 0.00000
111 0.6380 0.00000
112 0.6605 0.00000
113 0.6732 0.00000
114 0.7004 0.00000
115 0.7503 0.00000
116 0.7650 0.00000
117 0.8010 0.00000
118 0.8174 0.00000
119 0.8320 0.00000
120 0.8459 0.00000
121 0.9056 0.00000
122 0.9203 0.00000
123 0.9224 0.00000
124 1.0392 0.00000
125 1.0499 0.00000
126 1.0816 0.00000
127 1.0964 0.00000
128 1.1121 0.00000
129 1.1472 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 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 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -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 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5043.03253 3706.77960 5241.68475 607.04526 -453.10819 1365.52780
Hartree 7034.90949 5836.28824 7477.28701 508.70098 -380.27993 1321.60395
E(xc) -723.82233 -724.05804 -723.86915 0.27996 -0.29434 -0.09415
Local -14069.73913-11531.94268-14686.02516 -1107.86577 811.70890 -2689.16130
n-local -65.39730 -63.05367 -64.67902 -0.05523 -0.36144 -1.47487
augment 10.97457 10.21058 10.07216 -0.35935 1.46955 -0.04071
Kinetic 2746.14570 2742.06872 2721.42723 -7.60783 20.78277 3.57306
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1337283 -10.9445236 -11.3394298 0.1380176 -0.0826846 -0.0662207
in kB -1.9820230 -1.9483409 -2.0186419 0.0245698 -0.0147195 -0.0117886
external PRESSURE = -1.9830019 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
-----------------------------------------------------------------------------------------------
0.948E+02 -.311E+02 -.107E+03 -.937E+02 0.297E+02 0.103E+03 -.116E+01 0.136E+01 0.329E+01 -.415E-05 -.187E-04 0.139E-04
0.537E+02 0.182E+03 0.273E+02 -.534E+02 -.179E+03 -.270E+02 -.306E+00 -.303E+01 -.277E+00 0.580E-04 -.457E-05 -.382E-04
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.246E+00 0.164E-04 0.577E-04 0.103E-04
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0.831E+02 -.548E+02 -.887E+02 -.803E+02 0.542E+02 0.874E+02 -.286E+01 0.582E+00 0.123E+01 -.405E-04 0.451E-04 0.642E-05
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.146E+03 0.620E+02 -.222E+01 0.167E+01 0.124E+01 -.198E-04 -.125E-03 0.764E-04
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0.574E+02 0.968E+02 0.864E+02 -.592E+02 -.973E+02 -.881E+02 0.185E+01 0.479E+00 0.174E+01 -.257E-03 0.111E-03 -.805E-04
0.806E+02 0.108E+03 -.996E+02 -.820E+02 -.108E+03 0.101E+03 0.151E+01 0.282E+00 -.165E+01 0.190E-03 0.858E-04 0.524E-03
-.910E+02 -.648E+02 0.260E+03 0.127E+03 0.620E+02 -.271E+03 -.360E+02 0.278E+01 0.104E+02 0.817E-04 -.611E-04 -.199E-04
0.687E+02 -.558E+02 -.104E+03 -.755E+02 0.529E+02 0.121E+03 0.687E+01 0.289E+01 -.176E+02 0.110E-03 -.781E-05 -.132E-03
0.601E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.338E+02 0.889E+01 -.159E+01 0.792E-04 -.135E-03 0.352E-05
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0.924E+02 0.410E+02 -.201E+03 -.913E+02 -.564E+02 0.204E+03 -.112E+01 0.153E+02 -.317E+01 0.843E-04 0.211E-03 -.119E-04
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-.324E+02 0.126E+03 0.386E+00 0.313E+02 -.126E+03 -.921E-01 0.990E+00 0.643E+00 -.411E+00 0.202E-04 0.172E-03 0.378E-03
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0.431E+02 0.278E+02 -.718E+02 -.447E+02 -.304E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.106E-04 0.290E-06 0.258E-04
0.823E+01 -.737E+02 -.427E+02 -.710E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.166E-05 0.416E-05 0.186E-04
0.445E+02 -.465E+02 0.773E+02 -.507E+02 0.499E+02 -.813E+02 0.614E+01 -.337E+01 0.395E+01 0.183E-04 -.148E-04 -.549E-05
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.164E-04 -.124E-04 0.801E-05
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0.486E+02 0.581E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.171E+01 0.327E+01 0.101E-04 -.107E-04 -.198E-04
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.266E-04 0.502E-05 0.163E-04
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.123E-04 0.225E-04 -.321E-05
0.218E+01 0.677E+02 0.277E+02 0.108E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.151E-05 0.286E-04 0.383E-05
0.635E+02 -.603E+02 0.931E+02 -.680E+02 0.644E+02 -.987E+02 0.457E+01 -.403E+01 0.564E+01 0.114E-04 -.191E-04 -.942E-05
0.112E+03 0.385E+00 -.449E+02 -.120E+03 -.226E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.527E-04 0.473E-05 0.828E-05
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0.700E+01 -.625E+02 -.270E+02 -.707E+01 0.650E+02 0.289E+02 0.619E-01 -.245E+01 -.189E+01 0.437E-04 0.718E-05 -.814E-05
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-.808E+01 0.226E+02 0.556E+02 0.819E+01 -.233E+02 -.586E+02 -.118E+00 0.730E+00 0.298E+01 0.202E-04 0.359E-04 0.949E-05
0.251E+02 0.597E+02 -.147E+01 -.271E+02 -.618E+02 0.220E+00 0.194E+01 0.205E+01 0.125E+01 0.240E-04 -.289E-04 -.406E-04
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.446E-04 -.758E-05 -.354E-04
0.853E+02 -.192E+02 -.259E+02 -.921E+02 0.214E+02 0.247E+02 0.674E+01 -.224E+01 0.113E+01 -.138E-03 0.703E-04 -.234E-04
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.829E+02 -.337E+01 -.421E+01 -.472E+01 0.899E-04 0.116E-03 0.934E-04
-.436E+02 -.385E+02 0.678E+02 0.484E+02 0.407E+02 -.727E+02 -.479E+01 -.215E+01 0.491E+01 -.132E-03 -.422E-04 0.901E-04
-.329E+01 -.540E+02 -.596E+02 0.443E+01 0.572E+02 0.659E+02 -.114E+01 -.321E+01 -.634E+01 -.437E-04 -.676E-04 -.166E-03
-.199E+02 -.101E+02 -.856E+02 0.193E+02 0.102E+02 0.909E+02 0.549E+00 -.979E-01 -.523E+01 -.212E-04 -.105E-05 0.541E-06
-.931E+02 0.162E+02 -.775E+01 0.980E+02 -.180E+02 0.690E+01 -.490E+01 0.181E+01 0.846E+00 -.288E-04 -.161E-05 -.959E-05
-.358E+02 -.623E+02 0.744E+02 0.388E+02 0.692E+02 -.773E+02 -.300E+01 -.687E+01 0.290E+01 -.683E-05 -.751E-05 -.241E-04
0.155E+02 -.375E+01 -.806E+02 -.155E+02 0.277E+01 0.859E+02 0.420E-01 0.988E+00 -.529E+01 -.138E-04 0.802E-05 0.228E-04
0.442E+02 0.252E+02 0.645E+01 -.474E+02 -.288E+02 -.878E+01 0.324E+01 0.365E+01 0.234E+01 -.416E-04 0.959E-05 -.227E-04
0.414E+02 -.641E+02 -.971E+01 -.436E+02 0.689E+02 0.893E+01 0.214E+01 -.481E+01 0.790E+00 -.213E-04 -.499E-05 -.134E-05
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.867E+02 -.161E+02 0.167E+00 -.493E+01 0.214E+01 -.606E-05 -.936E-04 0.415E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.228E+00 -.560E+00 -.532E+01 -.113E-04 -.318E-04 -.138E-04
0.623E+02 -.143E+02 -.416E+00 -.671E+02 0.120E+02 -.688E+00 0.474E+01 0.232E+01 0.111E+01 0.402E-04 -.111E-04 0.238E-04
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.949E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 -.105E-04 -.663E-04 -.137E-04
-.369E+02 -.901E+02 -.712E+02 0.373E+02 0.962E+02 0.769E+02 -.345E+00 -.605E+01 -.570E+01 -.141E-04 -.765E-04 -.233E-04
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.725E+00 0.157E+00 0.299E+01 0.331E-04 0.314E-04 -.237E-04
-.706E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.839E+00 -.171E+01 0.932E-05 -.141E-05 0.255E-04
0.379E+02 0.429E+02 -.460E+00 -.405E+02 -.442E+02 0.145E+01 0.263E+01 0.133E+01 -.989E+00 -.685E-04 0.737E-05 0.113E-04
0.762E+01 0.823E+00 0.518E+02 -.817E+01 0.985E+00 -.543E+02 0.542E+00 -.180E+01 0.249E+01 -.371E-04 0.548E-04 -.319E-04
0.385E+02 -.318E+01 -.270E+02 -.408E+02 0.519E+01 0.272E+02 0.231E+01 -.201E+01 -.210E+00 0.229E-04 0.101E-04 0.431E-04
0.190E+02 0.565E+02 -.248E+02 -.201E+02 -.594E+02 0.252E+02 0.110E+01 0.287E+01 -.404E+00 0.270E-04 0.375E-04 0.308E-04
-.273E+02 -.583E+02 -.550E+02 0.286E+02 0.654E+02 0.567E+02 -.129E+01 -.695E+01 -.170E+01 -.529E-04 -.201E-03 -.451E-04
-.753E+02 0.574E+02 -.449E+02 0.812E+02 -.618E+02 0.465E+02 -.573E+01 0.422E+01 -.152E+01 -.182E-03 0.134E-03 -.531E-04
-.699E+02 0.114E+02 0.645E+02 0.750E+02 -.991E+01 -.693E+02 -.515E+01 -.153E+01 0.476E+01 0.966E-04 0.531E-04 -.629E-04
-.347E+02 0.828E+02 -.330E+02 0.366E+02 -.881E+02 0.373E+02 -.194E+01 0.536E+01 -.429E+01 0.375E-04 -.566E-04 0.836E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.589E+02 -.325E+02 0.327E-12 0.284E-13 -.867E-12 -.394E+02 0.589E+02 0.325E+02 0.911E-03 0.477E-03 -.269E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15312 10.57514 4.64728 0.000391 -0.000065 -0.006367
7.71121 7.97078 3.91638 0.005625 -0.003063 0.000936
3.80507 9.14958 3.16676 0.002383 0.001440 0.003006
19.65395 12.74298 7.54177 -0.001947 0.009444 0.005869
16.75705 11.58801 7.56420 -0.003835 0.008874 -0.002983
18.15467 15.48518 7.54118 -0.005992 0.000216 -0.000502
7.77085 9.83429 4.02099 -0.023365 -0.000297 -0.017546
4.75121 10.74400 3.43321 -0.000052 0.000106 0.002966
10.51570 10.81878 5.16220 -0.028094 0.008695 -0.003294
13.18968 9.52836 5.17139 0.002736 -0.020366 -0.010550
10.94709 8.47704 7.02845 0.002714 -0.010331 0.007080
18.46887 11.46627 6.82523 0.009447 -0.029689 0.018503
19.58146 14.47613 6.86954 0.001668 -0.009368 0.002605
19.37908 8.41352 6.76911 0.007342 0.017357 0.063700
17.43221 6.38442 5.71157 0.009309 0.060335 0.070131
17.27595 7.30062 8.63437 0.124887 0.070488 0.168767
8.14837 10.49458 2.55274 0.007377 -0.010987 0.001413
8.97037 10.23923 5.08394 0.049573 0.017083 0.017176
5.48495 11.25849 2.01769 -0.008442 0.007141 -0.009811
3.69169 11.96710 3.83861 -0.005116 -0.003076 0.006324
18.39566 11.63213 5.18082 -0.010731 -0.003359 0.002712
19.06200 9.97117 7.18854 -0.001117 0.014814 -0.015108
19.45246 14.25987 5.21233 -0.001035 0.006928 -0.002261
21.00949 15.30442 7.10282 0.003107 -0.007117 -0.018128
11.55797 9.56102 5.78699 0.004382 0.011365 -0.009266
10.07090 9.23104 8.30942 0.014483 0.006232 0.007750
13.84895 11.12222 5.26335 0.010840 -0.001312 -0.029133
18.01965 7.37013 7.04345 -0.019946 -0.053295 -0.116292
18.33892 7.67975 9.94103 -0.284919 -0.067717 -0.177456
18.47894 5.13043 5.15109 0.055056 -0.071704 0.013774
5.80451 10.00271 5.52430 0.001857 0.005877 0.000416
6.38882 11.59208 5.00906 -0.000694 -0.002318 -0.002368
7.38389 10.89884 2.09133 -0.004681 -0.001444 -0.001985
7.55639 7.50971 4.90333 -0.004292 -0.001030 0.001483
8.66297 7.59017 3.51483 -0.005439 -0.001324 0.002005
6.90824 7.63008 3.24517 -0.003750 -0.002559 -0.001349
3.01023 9.27425 2.41552 -0.003140 0.001430 -0.002581
3.33850 8.79500 4.09930 -0.004367 -0.000454 0.000451
4.47737 8.35349 2.81255 -0.002651 -0.001060 0.000387
4.93045 11.72302 1.37076 0.000896 -0.004047 0.007180
2.83998 11.71885 4.22901 0.005879 -0.000793 -0.000767
11.00742 11.21954 3.81377 -0.000598 -0.001881 0.010682
10.48092 11.99645 6.07818 -0.001727 -0.010300 -0.004567
13.90988 8.47934 5.96034 -0.003668 0.003969 -0.007767
13.25286 9.18053 3.71925 -0.005204 0.000860 0.011490
10.00340 7.49401 6.42348 -0.000153 -0.002837 -0.003286
12.13113 7.79103 7.61680 -0.000682 0.003459 0.000410
9.12280 9.56075 8.14333 -0.009027 -0.001940 -0.004230
10.55016 9.84119 8.96850 -0.009783 -0.005203 -0.007067
14.53663 11.42099 4.57444 -0.009692 -0.007655 0.011915
14.02121 11.56698 6.16177 -0.001170 0.007028 0.004126
19.53009 12.77296 8.63821 0.005331 0.001963 -0.004670
20.67620 12.36887 7.35464 0.006600 0.002537 -0.003085
18.76804 12.47732 4.85210 -0.000458 0.005555 -0.001933
16.75895 11.39116 8.64648 0.005476 0.001216 0.009140
16.09765 10.84727 7.08650 0.005412 -0.003463 0.011239
16.32247 12.58649 7.39824 0.002678 -0.010114 0.003716
18.13214 16.49322 7.09945 -0.000332 0.006821 -0.000773
18.21594 15.59608 8.63522 0.002390 0.002382 0.000706
17.19253 15.00217 7.31327 -0.000842 0.001364 0.001584
19.69452 15.00740 4.64291 0.000332 -0.004452 0.000750
21.02063 16.00363 7.77322 0.000560 0.017954 0.014636
19.72365 8.31224 5.31909 0.004761 -0.002769 -0.022356
20.55434 8.00613 7.59304 -0.002689 0.002213 -0.012462
16.17892 5.74796 6.20698 -0.009444 -0.002986 0.001608
17.18681 7.24322 4.52056 -0.000414 0.011918 -0.013634
16.16083 8.28858 8.73423 -0.007195 -0.009084 -0.003961
16.76373 5.91294 8.81522 -0.006758 -0.026722 -0.003734
18.52909 8.64936 10.16678 0.036801 0.121965 0.033111
19.14319 7.09742 10.14058 0.150547 -0.086876 0.039455
19.21907 5.35234 4.48835 -0.020937 -0.006605 0.010948
18.76628 4.37363 5.77060 -0.026461 0.050629 -0.048881
-----------------------------------------------------------------------------------
total drift: -0.013653 -0.012599 0.019709
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5095639206 eV
energy without entropy= -383.5591734409 energy(sigma->0) = -383.52610043
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 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 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.981 0.235 1.895
16 0.679 0.978 0.236 1.893
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 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 4.200
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 2.243 0.014 3.218
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 0.164
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 0.153
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 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 728.389
User time (sec): 655.936
System time (sec): 72.453
Elapsed time (sec): 730.568
Maximum memory used (kb): 1316696.
Average memory used (kb): N/A
Minor page faults: 390782
Major page faults: 0
Voluntary context switches: 13188