iterations/neb0_image09_iter40_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 06:29:24
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 0.282 0.516 0.441- 31 1.13 32 1.21 8 1.63 7 1.65
2 0.345 0.381 0.408- 25 0.82 36 1.07 34 1.08 35 1.10 7 1.98
3 0.215 0.441 0.349- 37 1.10 39 1.11 38 1.12 8 1.85
4 0.846 0.726 0.369-
5 0.986 0.715 0.307-
6 0.529 0.770 0.356- 59 1.21 60 1.24 58 1.29
7 0.325 0.474 0.398- 1 1.65 17 1.77 2 1.98 9 2.07
8 0.243 0.522 0.366- 20 1.59 1 1.63 19 1.73 3 1.85
9 0.384 0.515 0.444- 42 1.42 7 2.07
10 0.224 0.227 0.878-
11 0.410 0.374 0.639- 26 1.69
12 0.861 0.694 0.574-
13 0.627 0.778 0.290- 23 2.20
14 0.583 0.414 0.321- 64 1.49 28 2.04
15 0.503 0.329 0.255- 65 1.62 66 1.66 28 1.70 30 1.78
16 0.514 0.362 0.486- 29 1.34
17 0.351 0.481 0.292- 33 1.19 7 1.77
18 0.324 0.554 0.525- 32 1.08
19 0.271 0.570 0.286- 40 1.12 8 1.73
20 0.208 0.571 0.410- 41 1.05 8 1.59
21 0.437 0.658 0.614-
22 0.675 0.523 0.322-
23 0.578 0.732 0.198- 13 2.20
24 0.640 0.904 0.267-
25 0.339 0.344 0.431- 34 0.60 2 0.82 36 1.28
26 0.412 0.427 0.726- 48 1.19 49 1.25 11 1.69
27 0.712 0.767 0.113-
28 0.517 0.389 0.330- 15 1.70 14 2.04
29 0.554 0.386 0.510- 16 1.34
30 0.527 0.266 0.187- 71 0.95 72 1.03 15 1.78
31 0.281 0.485 0.503- 1 1.13
32 0.305 0.563 0.464- 18 1.08 1 1.21
33 0.333 0.531 0.267- 17 1.19
34 0.338 0.354 0.469- 25 0.60 2 1.08
35 0.376 0.358 0.384- 2 1.10
36 0.319 0.367 0.363- 2 1.07 25 1.28
37 0.188 0.451 0.300- 3 1.10
38 0.198 0.430 0.414- 3 1.12
39 0.234 0.397 0.330- 3 1.11
40 0.245 0.577 0.234- 19 1.12
41 0.179 0.552 0.439- 20 1.05
42 0.376 0.522 0.350- 9 1.42
43 0.451 0.573 0.541-
44 0.516 0.743 0.236-
45 0.420 0.968 0.010-
46 0.386 0.273 0.641-
47 0.487 0.367 0.641-
48 0.384 0.468 0.707- 26 1.19
49 0.428 0.481 0.752- 26 1.25
50 0.115 0.500 0.048-
51 0.204 0.812 0.071-
52 0.669 0.674 0.376-
53 0.902 0.833 0.453-
54 0.458 0.590 0.251-
55 0.931 0.959 0.485-
56 0.510 0.170 0.570-
57 0.691 0.336 0.758-
58 0.522 0.828 0.323- 6 1.29
59 0.524 0.793 0.430- 6 1.21
60 0.488 0.763 0.341- 6 1.24
61 0.564 0.769 0.125-
62 0.623 0.878 0.403-
63 0.572 0.412 0.192-
64 0.620 0.383 0.375- 14 1.49
65 0.455 0.296 0.276- 15 1.62
66 0.485 0.381 0.176- 15 1.66
67 0.491 0.429 0.618-
68 0.474 0.295 0.454-
69 0.533 0.431 0.556-
70 0.589 0.364 0.582-
71 0.549 0.280 0.147- 30 0.95
72 0.532 0.222 0.219- 30 1.03
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
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)
0.282368270 0.515974420 0.440542100
0.344916660 0.380658550 0.408139590
0.214531640 0.441249980 0.348531100
0.846151280 0.725562710 0.368909970
0.986259060 0.715296910 0.306650580
0.528725120 0.769720180 0.356391900
0.324655970 0.474390640 0.397965740
0.243326690 0.522218360 0.365509780
0.383876770 0.515222170 0.443618550
0.224419630 0.227421530 0.878347530
0.410375440 0.373546000 0.639482450
0.861249980 0.694312730 0.573985990
0.626831050 0.777893180 0.289845690
0.583160360 0.413974710 0.321491590
0.502731290 0.329124230 0.255121650
0.513514800 0.362217460 0.486472710
0.350626420 0.481174310 0.292114740
0.323513020 0.554009610 0.524872120
0.270745010 0.569725250 0.286471010
0.207709220 0.571140830 0.409865670
0.436683340 0.657777820 0.614249420
0.675389330 0.523178760 0.322451450
0.578138130 0.732177320 0.198455100
0.640187360 0.903913750 0.267414150
0.339474490 0.344287250 0.431354880
0.412018630 0.427497600 0.726223930
0.712171850 0.766922470 0.113289400
0.517351100 0.388801910 0.330151520
0.553633260 0.385812000 0.509769660
0.526660800 0.266125340 0.186750040
0.281363470 0.484789580 0.503322540
0.305249320 0.562621290 0.464257140
0.332542610 0.530709340 0.267289530
0.338427020 0.353869940 0.469370950
0.376134990 0.358010310 0.384377300
0.318885780 0.367045910 0.362927210
0.187784400 0.451322350 0.300101090
0.198312340 0.430104500 0.414292480
0.234275900 0.396605770 0.329593330
0.244965490 0.577499280 0.233772210
0.178686880 0.551824470 0.439346310
0.376384930 0.522206010 0.350404740
0.450836920 0.572728450 0.541070640
0.515746480 0.743248930 0.235973150
0.420371720 0.967960120 0.009694510
0.386360640 0.273359650 0.641082910
0.486572770 0.367305900 0.640895370
0.384220330 0.467665260 0.707440020
0.428263150 0.481462360 0.752097560
0.114569460 0.500152040 0.048096000
0.204302630 0.811590410 0.070669610
0.669256860 0.674220660 0.375910770
0.902082660 0.833045930 0.453068550
0.458223520 0.589694260 0.251457560
0.931191320 0.958667200 0.484681030
0.509726700 0.169577630 0.570119330
0.690870440 0.336058370 0.758229680
0.522068270 0.828030150 0.322663970
0.523834680 0.792973310 0.430303350
0.488396600 0.763278530 0.341088090
0.563570880 0.768815680 0.125254900
0.623109620 0.877870950 0.402780310
0.571637510 0.412160750 0.192435770
0.619638140 0.383189000 0.374987580
0.454747050 0.295723540 0.275575930
0.484963150 0.380708660 0.176304730
0.491488350 0.428953190 0.617660910
0.473676870 0.294772440 0.453575900
0.532689570 0.430526900 0.555533780
0.589018800 0.363715320 0.581942760
0.549410650 0.280406410 0.147127980
0.532423040 0.221506820 0.218589450
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)
0.28236827 0.51597442 0.44054210
0.34491666 0.38065855 0.40813959
0.21453164 0.44124998 0.34853110
0.84615128 0.72556271 0.36890997
0.98625906 0.71529691 0.30665058
0.52872512 0.76972018 0.35639190
0.32465597 0.47439064 0.39796574
0.24332669 0.52221836 0.36550978
0.38387677 0.51522217 0.44361855
0.22441963 0.22742153 0.87834753
0.41037544 0.37354600 0.63948245
0.86124998 0.69431273 0.57398599
0.62683105 0.77789318 0.28984569
0.58316036 0.41397471 0.32149159
0.50273129 0.32912423 0.25512165
0.51351480 0.36221746 0.48647271
0.35062642 0.48117431 0.29211474
0.32351302 0.55400961 0.52487212
0.27074501 0.56972525 0.28647101
0.20770922 0.57114083 0.40986567
0.43668334 0.65777782 0.61424942
0.67538933 0.52317876 0.32245145
0.57813813 0.73217732 0.19845510
0.64018736 0.90391375 0.26741415
0.33947449 0.34428725 0.43135488
0.41201863 0.42749760 0.72622393
0.71217185 0.76692247 0.11328940
0.51735110 0.38880191 0.33015152
0.55363326 0.38581200 0.50976966
0.52666080 0.26612534 0.18675004
0.28136347 0.48478958 0.50332254
0.30524932 0.56262129 0.46425714
0.33254261 0.53070934 0.26728953
0.33842702 0.35386994 0.46937095
0.37613499 0.35801031 0.38437730
0.31888578 0.36704591 0.36292721
0.18778440 0.45132235 0.30010109
0.19831234 0.43010450 0.41429248
0.23427590 0.39660577 0.32959333
0.24496549 0.57749928 0.23377221
0.17868688 0.55182447 0.43934631
0.37638493 0.52220601 0.35040474
0.45083692 0.57272845 0.54107064
0.51574648 0.74324893 0.23597315
0.42037172 0.96796012 0.00969451
0.38636064 0.27335965 0.64108291
0.48657277 0.36730590 0.64089537
0.38422033 0.46766526 0.70744002
0.42826315 0.48146236 0.75209756
0.11456946 0.50015204 0.04809600
0.20430263 0.81159041 0.07066961
0.66925686 0.67422066 0.37591077
0.90208266 0.83304593 0.45306855
0.45822352 0.58969426 0.25145756
0.93119132 0.95866720 0.48468103
0.50972670 0.16957763 0.57011933
0.69087044 0.33605837 0.75822968
0.52206827 0.82803015 0.32266397
0.52383468 0.79297331 0.43030335
0.48839660 0.76327853 0.34108809
0.56357088 0.76881568 0.12525490
0.62310962 0.87787095 0.40278031
0.57163751 0.41216075 0.19243577
0.61963814 0.38318900 0.37498758
0.45474705 0.29572354 0.27557593
0.48496315 0.38070866 0.17630473
0.49148835 0.42895319 0.61766091
0.47367687 0.29477244 0.45357590
0.53268957 0.43052690 0.55553378
0.58901880 0.36371532 0.58194276
0.54941065 0.28040641 0.14712798
0.53242304 0.22150682 0.21858945
position of ions in cartesian coordinates (Angst):
8.47104810 10.31948840 6.60813150
10.34749980 7.61317100 6.12209385
6.43594920 8.82499960 5.22796650
25.38453840 14.51125420 5.53364955
29.58777180 14.30593820 4.59975870
15.86175360 15.39440360 5.34587850
9.73967910 9.48781280 5.96948610
7.29980070 10.44436720 5.48264670
11.51630310 10.30444340 6.65427825
6.73258890 4.54843060 13.17521295
12.31126320 7.47092000 9.59223675
25.83749940 13.88625460 8.60978985
18.80493150 15.55786360 4.34768535
17.49481080 8.27949420 4.82237385
15.08193870 6.58248460 3.82682475
15.40544400 7.24434920 7.29709065
10.51879260 9.62348620 4.38172110
9.70539060 11.08019220 7.87308180
8.12235030 11.39450500 4.29706515
6.23127660 11.42281660 6.14798505
13.10050020 13.15555640 9.21374130
20.26167990 10.46357520 4.83677175
17.34414390 14.64354640 2.97682650
19.20562080 18.07827500 4.01121225
10.18423470 6.88574500 6.47032320
12.36055890 8.54995200 10.89335895
21.36515550 15.33844940 1.69934100
15.52053300 7.77603820 4.95227280
16.60899780 7.71624000 7.64654490
15.79982400 5.32250680 2.80125060
8.44090410 9.69579160 7.54983810
9.15747960 11.25242580 6.96385710
9.97627830 10.61418680 4.00934295
10.15281060 7.07739880 7.04056425
11.28404970 7.16020620 5.76565950
9.56657340 7.34091820 5.44390815
5.63353200 9.02644700 4.50151635
5.94937020 8.60209000 6.21438720
7.02827700 7.93211540 4.94389995
7.34896470 11.54998560 3.50658315
5.36060640 11.03648940 6.59019465
11.29154790 10.44412020 5.25607110
13.52510760 11.45456900 8.11605960
15.47239440 14.86497860 3.53959725
12.61115160 19.35920240 0.14541765
11.59081920 5.46719300 9.61624365
14.59718310 7.34611800 9.61343055
11.52660990 9.35330520 10.61160030
12.84789450 9.62924720 11.28146340
3.43708380 10.00304080 0.72144000
6.12907890 16.23180820 1.06004415
20.07770580 13.48441320 5.63866155
27.06247980 16.66091860 6.79602825
13.74670560 11.79388520 3.77186340
27.93573960 19.17334400 7.27021545
15.29180100 3.39155260 8.55178995
20.72611320 6.72116740 11.37344520
15.66204810 16.56060300 4.83995955
15.71504040 15.85946620 6.45455025
14.65189800 15.26557060 5.11632135
16.90712640 15.37631360 1.87882350
18.69328860 17.55741900 6.04170465
17.14912530 8.24321500 2.88653655
18.58914420 7.66378000 5.62481370
13.64241150 5.91447080 4.13363895
14.54889450 7.61417320 2.64457095
14.74465050 8.57906380 9.26491365
14.21030610 5.89544880 6.80363850
15.98068710 8.61053800 8.33300670
17.67056400 7.27430640 8.72914140
16.48231950 5.60812820 2.20691970
15.97269120 4.43013640 3.27884175
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2382
Maximum index for augmentation-charges 1419 (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 : 312
total energy-change (2. order) : 0.1402452E+04 (-0.4167546E+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 = 10160.06534732
-Hartree energ DENC = -15869.25493717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.59544146
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01368514
eigenvalues EBANDS = -933.79030930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1402.45180935 eV
energy without entropy = 1402.46549448 energy(sigma->0) = 1402.45637106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1095521E+04 (-0.1051670E+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 = 10160.06534732
-Hartree energ DENC = -15869.25493717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.59544146
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04234560
eigenvalues EBANDS = -2029.28224163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.93121656 eV
energy without entropy = 306.97356216 energy(sigma->0) = 306.94533176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4946216E+03 (-0.4596184E+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 = 10160.06534732
-Hartree energ DENC = -15869.25493717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.59544146
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02877078
eigenvalues EBANDS = -2523.91740914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.69037613 eV
energy without entropy = -187.66160535 energy(sigma->0) = -187.68078587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8027785E+02 (-0.7245493E+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 = 10160.06534732
-Hartree energ DENC = -15869.25493717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.59544146
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.31128595
eigenvalues EBANDS = -2603.91274120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.96822337 eV
energy without entropy = -267.65693741 energy(sigma->0) = -267.86446138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4946111E+01 (-0.4813929E+01)
number of electron 184.0000041 magnetization
augmentation part 7.8407269 magnetization
Broyden mixing:
rms(total) = 0.50374E+01 rms(broyden)= 0.50341E+01
rms(prec ) = 0.54285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -15869.25493717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 399.59544146
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.30046065
eigenvalues EBANDS = -2608.86967787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272.91433473 eV
energy without entropy = -272.61387409 energy(sigma->0) = -272.81418118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7083821E+02 (-0.5061861E+02)
number of electron 183.9999964 magnetization
augmentation part 1.5862183 magnetization
Broyden mixing:
rms(total) = 0.72030E+01 rms(broyden)= 0.71984E+01
rms(prec ) = 0.81512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3843
0.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16444.51033214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.49192766
PAW double counting = 8832.10010985 -8686.78903073
entropy T*S EENTRO = -0.07568430
eigenvalues EBANDS = -2125.27658953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343.75254628 eV
energy without entropy = -343.67686198 energy(sigma->0) = -343.72731818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) : 0.1112737E+03 (-0.9908666E+01)
number of electron 184.0000034 magnetization
augmentation part 5.2168278 magnetization
Broyden mixing:
rms(total) = 0.34725E+01 rms(broyden)= 0.34673E+01
rms(prec ) = 0.39413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4502
0.6108 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16199.62407338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.26685592
PAW double counting = 9429.25325758 -9282.64296920
entropy T*S EENTRO = -0.16718833
eigenvalues EBANDS = -2253.87178440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.47884890 eV
energy without entropy = -232.31166057 energy(sigma->0) = -232.42311946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) : 0.1454989E+02 (-0.5083482E+01)
number of electron 184.0000027 magnetization
augmentation part 5.0784415 magnetization
Broyden mixing:
rms(total) = 0.33627E+01 rms(broyden)= 0.33585E+01
rms(prec ) = 0.37728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
0.8628 0.3544 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16256.92465789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 420.17105266
PAW double counting = 10370.93433291 -10224.60561661
entropy T*S EENTRO = -0.08853081
eigenvalues EBANDS = -2182.72258988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.92895671 eV
energy without entropy = -217.84042590 energy(sigma->0) = -217.89944644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5544132E-01 (-0.4304246E+01)
number of electron 183.9999903 magnetization
augmentation part 3.6525378 magnetization
Broyden mixing:
rms(total) = 0.41096E+01 rms(broyden)= 0.41046E+01
rms(prec ) = 0.45841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
1.1411 0.4780 0.1964 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16271.33517322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.13020945
PAW double counting = 11211.83230338 -11065.63723022
entropy T*S EENTRO = 0.05764158
eigenvalues EBANDS = -2170.33920191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.98439802 eV
energy without entropy = -218.04203960 energy(sigma->0) = -218.00361188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7728224E+01 (-0.2751182E+01)
number of electron 184.0000055 magnetization
augmentation part 5.1375353 magnetization
Broyden mixing:
rms(total) = 0.26181E+01 rms(broyden)= 0.26127E+01
rms(prec ) = 0.29946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4548
1.2349 0.3513 0.3513 0.1821 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16271.30035617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.70807561
PAW double counting = 12007.94195994 -11861.69155497
entropy T*S EENTRO = 0.02430006
eigenvalues EBANDS = -2163.24565114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.25617375 eV
energy without entropy = -210.28047381 energy(sigma->0) = -210.26427377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2753508E+01 (-0.1614031E+01)
number of electron 184.0000043 magnetization
augmentation part 4.1319824 magnetization
Broyden mixing:
rms(total) = 0.31765E+01 rms(broyden)= 0.31734E+01
rms(prec ) = 0.35931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4342
1.3432 0.4544 0.3563 0.1883 0.1315 0.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16266.11338558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.96450411
PAW double counting = 12348.85993061 -12202.64118276
entropy T*S EENTRO = -0.19792027
eigenvalues EBANDS = -2165.68166439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.50266536 eV
energy without entropy = -207.30474510 energy(sigma->0) = -207.43669194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) : 0.1157334E+01 (-0.3738056E+01)
number of electron 184.0000040 magnetization
augmentation part 5.4026608 magnetization
Broyden mixing:
rms(total) = 0.24947E+01 rms(broyden)= 0.24921E+01
rms(prec ) = 0.28578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4536
1.5644 0.6391 0.3894 0.1718 0.1569 0.1569 0.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16272.84077652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.92167204
PAW double counting = 12644.31204452 -12498.05640847
entropy T*S EENTRO = -0.18783520
eigenvalues EBANDS = -2157.80108032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.34533104 eV
energy without entropy = -206.15749584 energy(sigma->0) = -206.28271930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5364338E+00 (-0.2060668E+01)
number of electron 183.9999985 magnetization
augmentation part 4.7488139 magnetization
Broyden mixing:
rms(total) = 0.25635E+01 rms(broyden)= 0.25596E+01
rms(prec ) = 0.29027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4717
1.7805 0.7152 0.5156 0.2528 0.1790 0.1127 0.1089 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16291.94473862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92963614
PAW double counting = 13134.30403901 -12988.20886932
entropy T*S EENTRO = 0.02691976
eigenvalues EBANDS = -2139.22293710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.80889722 eV
energy without entropy = -205.83581698 energy(sigma->0) = -205.81787047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8956485E+00 (-0.1944823E+01)
number of electron 184.0000005 magnetization
augmentation part 4.5456047 magnetization
Broyden mixing:
rms(total) = 0.28187E+01 rms(broyden)= 0.28147E+01
rms(prec ) = 0.32008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4610
1.8821 0.7715 0.5753 0.3137 0.1718 0.1375 0.1088 0.1088 0.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.54250108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51697339
PAW double counting = 13585.58493365 -13439.48274501
entropy T*S EENTRO = -0.04706500
eigenvalues EBANDS = -2123.24989756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.91324870 eV
energy without entropy = -204.86618370 energy(sigma->0) = -204.89756037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3420700E+01 (-0.1146006E+01)
number of electron 184.0000057 magnetization
augmentation part 4.4071538 magnetization
Broyden mixing:
rms(total) = 0.23926E+01 rms(broyden)= 0.23874E+01
rms(prec ) = 0.27468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
1.9704 0.9121 0.4249 0.4249 0.1758 0.1758 0.1203 0.0956 0.0956 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16315.99368043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.80033824
PAW double counting = 13811.34957335 -13665.27929980
entropy T*S EENTRO = -0.06688946
eigenvalues EBANDS = -2111.60964305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.49254824 eV
energy without entropy = -201.42565878 energy(sigma->0) = -201.47025175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1351761E+00 (-0.1062034E+01)
number of electron 183.9999984 magnetization
augmentation part 4.1139634 magnetization
Broyden mixing:
rms(total) = 0.26071E+01 rms(broyden)= 0.26032E+01
rms(prec ) = 0.29230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4361
2.0040 0.9797 0.4673 0.4673 0.2082 0.2082 0.1184 0.1088 0.1088 0.0720
0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16310.92170531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.84020540
PAW double counting = 13932.89931721 -13786.77114168
entropy T*S EENTRO = -0.32063165
eigenvalues EBANDS = -2116.39046905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.35737217 eV
energy without entropy = -201.03674052 energy(sigma->0) = -201.25049495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1275440E+00 (-0.5686060E+00)
number of electron 184.0000048 magnetization
augmentation part 5.1170026 magnetization
Broyden mixing:
rms(total) = 0.19763E+01 rms(broyden)= 0.19724E+01
rms(prec ) = 0.22413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4314
2.0390 1.0566 0.5136 0.5136 0.2759 0.2088 0.1265 0.1265 0.0986 0.0986
0.0621 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.49505654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73903689
PAW double counting = 13985.57692855 -13839.40803351
entropy T*S EENTRO = -0.01207274
eigenvalues EBANDS = -2120.93768375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.22982819 eV
energy without entropy = -201.21775545 energy(sigma->0) = -201.22580394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8340326E+00 (-0.4233065E+00)
number of electron 184.0000045 magnetization
augmentation part 4.6513450 magnetization
Broyden mixing:
rms(total) = 0.13637E+01 rms(broyden)= 0.13624E+01
rms(prec ) = 0.16384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4080
2.0318 1.0921 0.5316 0.5316 0.2860 0.1912 0.1321 0.1321 0.0972 0.0972
0.0671 0.0572 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16305.35837682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.77041621
PAW double counting = 14053.33614069 -13907.14699084
entropy T*S EENTRO = -0.36664374
eigenvalues EBANDS = -2120.93739399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.39579558 eV
energy without entropy = -200.02915184 energy(sigma->0) = -200.27358100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4758812E+00 (-0.6516818E-01)
number of electron 184.0000043 magnetization
augmentation part 4.8316289 magnetization
Broyden mixing:
rms(total) = 0.89703E+00 rms(broyden)= 0.89681E+00
rms(prec ) = 0.10395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3947
2.0356 1.1240 0.5400 0.5400 0.2834 0.1829 0.1829 0.1370 0.1039 0.1039
0.1040 0.0678 0.0678 0.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.76446950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73468080
PAW double counting = 14063.48175337 -13917.29156634
entropy T*S EENTRO = -0.44979392
eigenvalues EBANDS = -2118.93757172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.91991440 eV
energy without entropy = -199.47012049 energy(sigma->0) = -199.76998310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1131834E+00 (-0.3880269E+00)
number of electron 184.0000025 magnetization
augmentation part 4.2222552 magnetization
Broyden mixing:
rms(total) = 0.14417E+01 rms(broyden)= 0.14397E+01
rms(prec ) = 0.16321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4170
1.9778 1.3942 0.6508 0.6508 0.3233 0.3233 0.1918 0.1460 0.1460 0.0997
0.0997 0.0756 0.0756 0.0519 0.0484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16310.79768922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73311041
PAW double counting = 14090.39887340 -13944.19842110
entropy T*S EENTRO = -0.64310359
eigenvalues EBANDS = -2114.83292059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.03309777 eV
energy without entropy = -199.38999418 energy(sigma->0) = -199.81872991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1953257E+00 (-0.3405237E+00)
number of electron 184.0000014 magnetization
augmentation part 4.8468826 magnetization
Broyden mixing:
rms(total) = 0.15701E+01 rms(broyden)= 0.15659E+01
rms(prec ) = 0.17844E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4180
2.0988 1.3145 0.7165 0.7165 0.3593 0.3593 0.2169 0.2169 0.1271 0.1271
0.0965 0.0965 0.0716 0.0716 0.0494 0.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.31105384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46887018
PAW double counting = 14104.59598074 -13958.31819113
entropy T*S EENTRO = -0.42763524
eigenvalues EBANDS = -2119.54344705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.22842343 eV
energy without entropy = -199.80078819 energy(sigma->0) = -200.08587835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2416868E+00 (-0.5285996E+00)
number of electron 184.0000048 magnetization
augmentation part 5.0351943 magnetization
Broyden mixing:
rms(total) = 0.15835E+01 rms(broyden)= 0.15808E+01
rms(prec ) = 0.18148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4196
2.1437 1.4856 0.7322 0.7322 0.4013 0.4013 0.2272 0.2272 0.1314 0.1314
0.0951 0.0951 0.0768 0.0768 0.0761 0.0499 0.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16305.01459319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45507384
PAW double counting = 14133.27372034 -13986.95668014
entropy T*S EENTRO = -0.32476348
eigenvalues EBANDS = -2121.20992054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.47011025 eV
energy without entropy = -200.14534677 energy(sigma->0) = -200.36185576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5028783E+00 (-0.2737376E+00)
number of electron 184.0000044 magnetization
augmentation part 4.8310247 magnetization
Broyden mixing:
rms(total) = 0.98744E+00 rms(broyden)= 0.98640E+00
rms(prec ) = 0.11182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4243
2.2440 1.5919 0.7643 0.6350 0.6350 0.3027 0.3027 0.1962 0.1962 0.1317
0.1317 0.0962 0.0962 0.0747 0.0747 0.0650 0.0496 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16303.78258610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48614304
PAW double counting = 14158.05321845 -14011.72820746
entropy T*S EENTRO = -0.57986170
eigenvalues EBANDS = -2121.72299104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.96723191 eV
energy without entropy = -199.38737020 energy(sigma->0) = -199.77394467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4533938E-01 (-0.1365183E+00)
number of electron 184.0000021 magnetization
augmentation part 4.4398554 magnetization
Broyden mixing:
rms(total) = 0.11539E+01 rms(broyden)= 0.11509E+01
rms(prec ) = 0.13018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4136
2.2740 1.6034 0.8393 0.6246 0.6246 0.3179 0.3179 0.2085 0.2085 0.1335
0.1335 0.0960 0.0960 0.0769 0.0769 0.0643 0.0643 0.0508 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16305.70418093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.55515216
PAW double counting = 14183.78749876 -14037.47086953
entropy T*S EENTRO = -0.77045900
eigenvalues EBANDS = -2119.62608690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.92189253 eV
energy without entropy = -199.15143353 energy(sigma->0) = -199.66507286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1400148E+00 (-0.4072075E-01)
number of electron 184.0000023 magnetization
augmentation part 4.5013458 magnetization
Broyden mixing:
rms(total) = 0.60158E+00 rms(broyden)= 0.60096E+00
rms(prec ) = 0.66977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4064
2.2959 1.6415 0.9260 0.6079 0.6079 0.3176 0.3176 0.2294 0.2294 0.1326
0.1326 0.1095 0.0939 0.0939 0.0848 0.0731 0.0731 0.0614 0.0495 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.50183303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.57419121
PAW double counting = 14188.59963995 -14042.28963697
entropy T*S EENTRO = -0.77586035
eigenvalues EBANDS = -2118.69543143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.78187771 eV
energy without entropy = -199.00601736 energy(sigma->0) = -199.52325759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2869362E-01 (-0.3399992E-01)
number of electron 184.0000017 magnetization
augmentation part 4.5265347 magnetization
Broyden mixing:
rms(total) = 0.54416E+00 rms(broyden)= 0.54366E+00
rms(prec ) = 0.61384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4026
2.3081 1.6856 0.9425 0.6347 0.6347 0.3444 0.3058 0.3058 0.1943 0.1943
0.1287 0.1287 0.0954 0.0954 0.0942 0.0736 0.0736 0.0664 0.0505 0.0505
0.0480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.75699332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.53733592
PAW double counting = 14190.40558825 -14044.08884530
entropy T*S EENTRO = -0.83259940
eigenvalues EBANDS = -2117.38211039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.81057133 eV
energy without entropy = -198.97797193 energy(sigma->0) = -199.53303820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1571570E-01 (-0.3309399E-01)
number of electron 184.0000029 magnetization
augmentation part 4.6034322 magnetization
Broyden mixing:
rms(total) = 0.28425E+00 rms(broyden)= 0.28307E+00
rms(prec ) = 0.32225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4045
2.3400 1.8133 0.9668 0.6130 0.6130 0.4635 0.3304 0.3304 0.1888 0.1888
0.1565 0.1310 0.1310 0.0961 0.0961 0.0744 0.0744 0.0695 0.0695 0.0487
0.0510 0.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.58551891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51359603
PAW double counting = 14187.11045073 -14040.78761981
entropy T*S EENTRO = -0.77976683
eigenvalues EBANDS = -2117.57304976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.79485563 eV
energy without entropy = -199.01508880 energy(sigma->0) = -199.53493335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2162614E-01 (-0.1020981E-01)
number of electron 184.0000020 magnetization
augmentation part 4.5870331 magnetization
Broyden mixing:
rms(total) = 0.35004E+00 rms(broyden)= 0.34958E+00
rms(prec ) = 0.39511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3999
2.3326 1.8944 0.9932 0.5929 0.5929 0.5073 0.3500 0.3500 0.2052 0.1950
0.1950 0.1319 0.1319 0.0952 0.0952 0.0991 0.0734 0.0734 0.0733 0.0645
0.0484 0.0509 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.72726723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50942267
PAW double counting = 14187.40807330 -14041.08165443
entropy T*S EENTRO = -0.82125399
eigenvalues EBANDS = -2117.41085500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.81648176 eV
energy without entropy = -198.99522778 energy(sigma->0) = -199.54273044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8113999E-02 (-0.7955076E-02)
number of electron 184.0000030 magnetization
augmentation part 4.6106778 magnetization
Broyden mixing:
rms(total) = 0.19528E+00 rms(broyden)= 0.19451E+00
rms(prec ) = 0.22115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3959
2.3471 1.9905 1.0204 0.5865 0.5865 0.4185 0.4081 0.4081 0.2523 0.1998
0.1998 0.1326 0.1326 0.0951 0.0951 0.1053 0.0934 0.0742 0.0742 0.0651
0.0651 0.0486 0.0514 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.19581686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50700209
PAW double counting = 14183.11827434 -14036.78962487
entropy T*S EENTRO = -0.76197173
eigenvalues EBANDS = -2117.99328364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.80836776 eV
energy without entropy = -199.04639603 energy(sigma->0) = -199.55437719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1302942E-01 (-0.7249598E-02)
number of electron 184.0000028 magnetization
augmentation part 4.5919425 magnetization
Broyden mixing:
rms(total) = 0.17992E+00 rms(broyden)= 0.17979E+00
rms(prec ) = 0.20578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4296
2.4979 2.3209 1.0530 0.7347 0.7347 0.6071 0.4609 0.3399 0.3399 0.2119
0.2119 0.1710 0.1301 0.1301 0.1169 0.0955 0.0955 0.0740 0.0740 0.0711
0.0666 0.0483 0.0522 0.0503 0.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.25145875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49339796
PAW double counting = 14181.06881263 -14034.73610956
entropy T*S EENTRO = -0.79774222
eigenvalues EBANDS = -2117.90535016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.82139719 eV
energy without entropy = -199.02365497 energy(sigma->0) = -199.55548311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4334730E-01 (-0.1952122E-01)
number of electron 184.0000023 magnetization
augmentation part 4.6828509 magnetization
Broyden mixing:
rms(total) = 0.54544E+00 rms(broyden)= 0.54510E+00
rms(prec ) = 0.61974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4411
2.7046 2.2809 1.1334 0.8170 0.8170 0.5888 0.5888 0.3134 0.3134 0.3002
0.1993 0.1993 0.1598 0.1314 0.1314 0.1104 0.0954 0.0954 0.0740 0.0740
0.0714 0.0663 0.0484 0.0507 0.0507 0.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.20952936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.46057005
PAW double counting = 14170.67297403 -14024.33188994
entropy T*S EENTRO = -0.75527882
eigenvalues EBANDS = -2118.00864336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.86474449 eV
energy without entropy = -199.10946567 energy(sigma->0) = -199.61298488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2602804E-01 (-0.1887805E-01)
number of electron 184.0000023 magnetization
augmentation part 4.5633164 magnetization
Broyden mixing:
rms(total) = 0.21140E+00 rms(broyden)= 0.21053E+00
rms(prec ) = 0.24077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4523
2.5279 2.5279 1.2219 0.8820 0.8820 0.6610 0.6610 0.4032 0.3243 0.3243
0.2084 0.1979 0.1979 0.1320 0.1320 0.1349 0.1151 0.0955 0.0955 0.0741
0.0741 0.0713 0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.73277224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48334377
PAW double counting = 14169.79172240 -14023.45122608
entropy T*S EENTRO = -0.81049463
eigenvalues EBANDS = -2117.42634257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.83871645 eV
energy without entropy = -199.02822182 energy(sigma->0) = -199.56855157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1445651E-01 (-0.1598946E-02)
number of electron 184.0000024 magnetization
augmentation part 4.5678334 magnetization
Broyden mixing:
rms(total) = 0.18439E+00 rms(broyden)= 0.18422E+00
rms(prec ) = 0.21390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4669
2.7843 2.4718 1.4756 1.0484 0.7236 0.7236 0.5173 0.5173 0.4076 0.3003
0.3003 0.1989 0.1989 0.2010 0.1501 0.1319 0.1319 0.1125 0.0955 0.0955
0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.59411979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47565372
PAW double counting = 14163.68310920 -14017.34425097
entropy T*S EENTRO = -0.80063108
eigenvalues EBANDS = -2117.57998694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.85317296 eV
energy without entropy = -199.05254188 energy(sigma->0) = -199.58629593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6106720E-02 (-0.3243565E-02)
number of electron 184.0000028 magnetization
augmentation part 4.5924240 magnetization
Broyden mixing:
rms(total) = 0.13495E+00 rms(broyden)= 0.13433E+00
rms(prec ) = 0.15019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
2.5865 2.5865 1.7480 1.0212 0.7594 0.7306 0.7306 0.4903 0.4903 0.3164
0.3164 0.2481 0.2021 0.2021 0.1952 0.1448 0.1319 0.1319 0.1125 0.0955
0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.27712927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47424408
PAW double counting = 14161.90970150 -14015.56981655
entropy T*S EENTRO = -0.78097280
eigenvalues EBANDS = -2117.92235955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.85927968 eV
energy without entropy = -199.07830688 energy(sigma->0) = -199.59895541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1203231E-01 (-0.6510164E-03)
number of electron 184.0000028 magnetization
augmentation part 4.5622249 magnetization
Broyden mixing:
rms(total) = 0.21560E+00 rms(broyden)= 0.21554E+00
rms(prec ) = 0.24562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4990
3.0959 2.5265 1.7661 1.1840 0.7872 0.7872 0.6407 0.6407 0.4896 0.4029
0.3155 0.3155 0.2007 0.2007 0.2075 0.2075 0.1470 0.1319 0.1319 0.1125
0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.56737808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47479827
PAW double counting = 14162.36404314 -14016.02485312
entropy T*S EENTRO = -0.78514096
eigenvalues EBANDS = -2117.63983415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.87131199 eV
energy without entropy = -199.08617103 energy(sigma->0) = -199.60959833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 297
total energy-change (2. order) :-0.7684524E-02 (-0.4852453E-02)
number of electron 184.0000025 magnetization
augmentation part 4.6235672 magnetization
Broyden mixing:
rms(total) = 0.18304E+00 rms(broyden)= 0.18270E+00
rms(prec ) = 0.20926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5068
3.2868 2.4704 1.7771 1.0855 0.9043 0.9043 0.6706 0.6706 0.4784 0.4784
0.3655 0.3122 0.3122 0.2007 0.2007 0.1962 0.1962 0.1469 0.1319 0.1319
0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507
0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.24244746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45876813
PAW double counting = 14159.22912755 -14012.88676565
entropy T*S EENTRO = -0.77017212
eigenvalues EBANDS = -2117.97455987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.87899651 eV
energy without entropy = -199.10882439 energy(sigma->0) = -199.62227247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4351321E-02 (-0.2582281E-02)
number of electron 184.0000029 magnetization
augmentation part 4.6061668 magnetization
Broyden mixing:
rms(total) = 0.97108E-01 rms(broyden)= 0.96844E-01
rms(prec ) = 0.10866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
3.2436 2.4903 1.6103 1.1942 1.1794 1.1794 0.6985 0.6985 0.5156 0.5156
0.3777 0.3164 0.3164 0.2787 0.2011 0.2011 0.1975 0.1975 0.1471 0.1319
0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507
0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.20493062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45641340
PAW double counting = 14159.66177866 -14013.31807695
entropy T*S EENTRO = -0.77603725
eigenvalues EBANDS = -2118.00954798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.88334783 eV
energy without entropy = -199.10731058 energy(sigma->0) = -199.62466875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4135514E-02 (-0.4499722E-03)
number of electron 184.0000028 magnetization
augmentation part 4.6160553 magnetization
Broyden mixing:
rms(total) = 0.51281E-01 rms(broyden)= 0.51238E-01
rms(prec ) = 0.58675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5625
4.0120 2.4246 1.9845 1.3290 1.3290 1.0574 0.7244 0.7244 0.6045 0.6045
0.4432 0.3920 0.3190 0.3190 0.2978 0.2008 0.2008 0.1970 0.1970 0.1471
0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484
0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.11463303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45073372
PAW double counting = 14160.21240196 -14013.86757980
entropy T*S EENTRO = -0.77480810
eigenvalues EBANDS = -2118.10065101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.88748335 eV
energy without entropy = -199.11267524 energy(sigma->0) = -199.62921398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7572740E-02 (-0.2886258E-03)
number of electron 184.0000026 magnetization
augmentation part 4.5916583 magnetization
Broyden mixing:
rms(total) = 0.53978E-01 rms(broyden)= 0.53685E-01
rms(prec ) = 0.60639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5943
4.6546 2.4548 2.3190 1.3421 1.3421 1.1558 0.7413 0.7413 0.6039 0.6039
0.5464 0.3750 0.3750 0.3185 0.3185 0.3154 0.2008 0.2008 0.1970 0.1970
0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664
0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.18169731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.44796275
PAW double counting = 14160.53119867 -14014.18604134
entropy T*S EENTRO = -0.78764617
eigenvalues EBANDS = -2118.02588560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.89505609 eV
energy without entropy = -199.10740991 energy(sigma->0) = -199.63250736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3788984E-02 (-0.7799963E-04)
number of electron 184.0000027 magnetization
augmentation part 4.6054223 magnetization
Broyden mixing:
rms(total) = 0.21266E-01 rms(broyden)= 0.21206E-01
rms(prec ) = 0.24213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
4.9181 2.6335 2.3251 1.4679 1.2145 1.2145 0.7573 0.7573 0.7328 0.7328
0.4810 0.4810 0.3563 0.3563 0.3182 0.3182 0.2957 0.2008 0.2008 0.1969
0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714
0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16307.02186055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.44289794
PAW double counting = 14160.83946192 -14014.49324151
entropy T*S EENTRO = -0.78150590
eigenvalues EBANDS = -2118.19164988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.89884507 eV
energy without entropy = -199.11733917 energy(sigma->0) = -199.63834310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2895290E-02 (-0.1228628E-03)
number of electron 184.0000027 magnetization
augmentation part 4.6140362 magnetization
Broyden mixing:
rms(total) = 0.51054E-01 rms(broyden)= 0.51010E-01
rms(prec ) = 0.58926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
5.4849 2.8720 2.3084 1.7503 1.1619 1.1619 1.0035 0.7108 0.7108 0.7379
0.5212 0.5212 0.3674 0.3674 0.3167 0.3167 0.3103 0.2820 0.2008 0.2008
0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741
0.0714 0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.96212909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.44029795
PAW double counting = 14160.87313434 -14014.52631133
entropy T*S EENTRO = -0.77676682
eigenvalues EBANDS = -2118.25701832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90174036 eV
energy without entropy = -199.12497354 energy(sigma->0) = -199.64281809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1177340E-02 (-0.6552739E-04)
number of electron 184.0000028 magnetization
augmentation part 4.6066111 magnetization
Broyden mixing:
rms(total) = 0.22884E-01 rms(broyden)= 0.22844E-01
rms(prec ) = 0.25850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
5.8035 2.7455 2.4028 1.5272 1.5272 1.1597 0.8764 0.8764 0.6982 0.6982
0.5497 0.5497 0.4335 0.3880 0.3880 0.3185 0.3185 0.3000 0.2627 0.2008
0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741
0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.90940288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43928042
PAW double counting = 14161.02988177 -14014.68311720
entropy T*S EENTRO = -0.77953488
eigenvalues EBANDS = -2118.30707783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90291770 eV
energy without entropy = -199.12338282 energy(sigma->0) = -199.64307274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8038268E-03 (-0.2179194E-04)
number of electron 184.0000027 magnetization
augmentation part 4.6017625 magnetization
Broyden mixing:
rms(total) = 0.69703E-02 rms(broyden)= 0.68277E-02
rms(prec ) = 0.78582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
6.5022 3.0883 2.3997 2.0358 1.4114 1.4114 1.0133 0.7619 0.7193 0.7193
0.6066 0.6066 0.4543 0.4543 0.3919 0.3919 0.3180 0.3180 0.3024 0.2538
0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955
0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.93428149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43974673
PAW double counting = 14161.18525860 -14014.83873815
entropy T*S EENTRO = -0.78218720
eigenvalues EBANDS = -2118.28057292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90372153 eV
energy without entropy = -199.12153433 energy(sigma->0) = -199.64299246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1205226E-02 (-0.1117996E-04)
number of electron 184.0000027 magnetization
augmentation part 4.6034691 magnetization
Broyden mixing:
rms(total) = 0.82569E-02 rms(broyden)= 0.82535E-02
rms(prec ) = 0.96559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
6.8668 3.2055 2.4984 2.1495 1.5230 1.5230 1.0593 0.8290 0.8290 0.6976
0.6976 0.5729 0.5729 0.4453 0.3828 0.3828 0.3869 0.3186 0.3186 0.2988
0.2577 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955
0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.87236195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43829719
PAW double counting = 14161.15521665 -14014.80861742
entropy T*S EENTRO = -0.78078176
eigenvalues EBANDS = -2118.34373237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90492675 eV
energy without entropy = -199.12414499 energy(sigma->0) = -199.64466617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5914393E-03 (-0.7617827E-05)
number of electron 184.0000027 magnetization
augmentation part 4.6017603 magnetization
Broyden mixing:
rms(total) = 0.11307E-01 rms(broyden)= 0.11281E-01
rms(prec ) = 0.13082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7412
7.2157 3.4750 2.4737 2.1564 1.7205 1.7205 0.9921 0.9921 0.9834 0.7091
0.7091 0.6081 0.6081 0.4982 0.4982 0.3687 0.3687 0.3609 0.3184 0.3184
0.2974 0.2570 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125
0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.86743584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43793621
PAW double counting = 14161.15860334 -14014.81215759
entropy T*S EENTRO = -0.78281968
eigenvalues EBANDS = -2118.34669754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90551819 eV
energy without entropy = -199.12269851 energy(sigma->0) = -199.64457830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4099182E-03 (-0.4667095E-05)
number of electron 184.0000027 magnetization
augmentation part 4.6020925 magnetization
Broyden mixing:
rms(total) = 0.77899E-02 rms(broyden)= 0.77890E-02
rms(prec ) = 0.88519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
7.5401 3.7652 2.3934 2.3934 1.9769 1.3590 1.3590 1.0071 0.8063 0.8063
0.7140 0.7140 0.5587 0.5587 0.5034 0.4875 0.3750 0.3750 0.3626 0.3185
0.3185 0.2984 0.2573 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319
0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507
0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.83326036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43747732
PAW double counting = 14161.12262356 -14014.77623782
entropy T*S EENTRO = -0.78233179
eigenvalues EBANDS = -2118.38125194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90592811 eV
energy without entropy = -199.12359632 energy(sigma->0) = -199.64515085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1936229E-03 (-0.6521226E-05)
number of electron 184.0000027 magnetization
augmentation part 4.6033161 magnetization
Broyden mixing:
rms(total) = 0.60968E-02 rms(broyden)= 0.60662E-02
rms(prec ) = 0.68629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
7.7695 4.0571 2.5358 2.4858 1.8932 1.4919 1.4919 1.0184 0.8937 0.8937
0.7115 0.7115 0.5850 0.5850 0.5449 0.5449 0.3806 0.3806 0.3695 0.3695
0.3185 0.3185 0.2986 0.2572 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319
0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507
0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.80054948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43697323
PAW double counting = 14161.07937793 -14014.73288345
entropy T*S EENTRO = -0.78108180
eigenvalues EBANDS = -2118.41501108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90612173 eV
energy without entropy = -199.12503994 energy(sigma->0) = -199.64576113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1583532E-03 (-0.2655206E-05)
number of electron 184.0000027 magnetization
augmentation part 4.6040099 magnetization
Broyden mixing:
rms(total) = 0.36664E-02 rms(broyden)= 0.36594E-02
rms(prec ) = 0.42252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
8.0516 4.3482 2.8693 2.4405 1.8074 1.6445 1.6445 1.0305 0.9208 0.9208
0.7127 0.7127 0.7282 0.6650 0.5437 0.5437 0.4789 0.3753 0.3753 0.3746
0.3746 0.3185 0.3185 0.2986 0.2572 0.2008 0.2008 0.1969 0.1969 0.1471
0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484
0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.78645419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43650719
PAW double counting = 14161.04865225 -14014.70212352
entropy T*S EENTRO = -0.78108467
eigenvalues EBANDS = -2118.42883006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90628009 eV
energy without entropy = -199.12519542 energy(sigma->0) = -199.64591853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7159229E-04 (-0.8650202E-06)
number of electron 184.0000027 magnetization
augmentation part 4.6028363 magnetization
Broyden mixing:
rms(total) = 0.82276E-03 rms(broyden)= 0.81128E-03
rms(prec ) = 0.92709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8285
8.2213 4.6893 2.8989 2.5199 2.0203 1.6363 1.6363 1.1335 0.9655 0.9655
0.7687 0.7687 0.7153 0.7153 0.5617 0.5617 0.5224 0.4646 0.3752 0.3752
0.3825 0.3662 0.3185 0.3185 0.2986 0.2572 0.2008 0.2008 0.1969 0.1969
0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664
0.0484 0.0507 0.0507 0.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.77987642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43641584
PAW double counting = 14161.02162555 -14014.67511839
entropy T*S EENTRO = -0.78158144
eigenvalues EBANDS = -2118.43486974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90635168 eV
energy without entropy = -199.12477024 energy(sigma->0) = -199.64582453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.4689101E-04 (-0.2712872E-06)
number of electron 184.0000027 magnetization
augmentation part 4.6028876 magnetization
Broyden mixing:
rms(total) = 0.50147E-03 rms(broyden)= 0.49988E-03
rms(prec ) = 0.59056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
8.3244 4.9245 2.6401 2.6401 1.9476 1.9476 1.3262 1.0661 0.8772 0.8772
0.6979 0.6979 0.5810 0.5810 0.4948 0.4948 0.4487 0.3667 0.3667 0.3677
0.3165 0.2783 0.2783 0.2614 0.1949 0.1949 0.1461 0.1303 0.1004 0.1004
0.0185 0.0276 0.0385 0.0797 0.0797 0.0666 0.0666 0.0646 0.0544 0.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.77232875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43628728
PAW double counting = 14161.02990063 -14014.68340128
entropy T*S EENTRO = -0.78160879
eigenvalues EBANDS = -2118.44230058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90639857 eV
energy without entropy = -199.12478978 energy(sigma->0) = -199.64586231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2707579E-04 (-0.2030656E-06)
number of electron 184.0000027 magnetization
augmentation part 4.6030191 magnetization
Broyden mixing:
rms(total) = 0.32835E-03 rms(broyden)= 0.32756E-03
rms(prec ) = 0.36915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8924
8.5403 5.3830 3.1196 2.3127 2.3127 2.0174 1.3859 1.3859 0.9232 0.9232
0.6961 0.6961 0.6878 0.5701 0.5701 0.4849 0.4849 0.4433 0.3651 0.3651
0.3660 0.3161 0.2801 0.2801 0.2614 0.1959 0.1959 0.1456 0.1305 0.1002
0.1002 0.0187 0.0277 0.0389 0.0798 0.0798 0.0662 0.0662 0.0643 0.0526
0.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.76660324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43616587
PAW double counting = 14161.03426585 -14014.68776794
entropy T*S EENTRO = -0.78153982
eigenvalues EBANDS = -2118.44799928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90642565 eV
energy without entropy = -199.12488582 energy(sigma->0) = -199.64591237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2419063E-04 (-0.2110574E-06)
number of electron 184.0000027 magnetization
augmentation part 4.6029048 magnetization
Broyden mixing:
rms(total) = 0.22495E-03 rms(broyden)= 0.22323E-03
rms(prec ) = 0.26068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
8.7342 5.6516 3.3847 2.4910 2.4910 1.7849 1.4946 1.4016 0.9450 0.9450
0.9559 0.6896 0.6896 0.6019 0.6019 0.5003 0.5003 0.4885 0.4385 0.3661
0.3661 0.3660 0.3158 0.2828 0.2828 0.2614 0.1961 0.1961 0.1456 0.1301
0.0993 0.0993 0.0186 0.0278 0.0387 0.0799 0.0799 0.0664 0.0664 0.0643
0.0543 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.76254951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43611729
PAW double counting = 14161.03970318 -14014.69321399
entropy T*S EENTRO = -0.78157010
eigenvalues EBANDS = -2118.45198962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90644984 eV
energy without entropy = -199.12487974 energy(sigma->0) = -199.64592647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1036908E-04 (-0.1144537E-06)
number of electron 184.0000027 magnetization
augmentation part 4.6029821 magnetization
Broyden mixing:
rms(total) = 0.41587E-03 rms(broyden)= 0.41550E-03
rms(prec ) = 0.47055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9374
8.8191 5.9648 3.6092 2.5571 2.5571 1.8500 1.8500 1.2096 1.2096 0.9138
0.9138 0.7765 0.6911 0.6911 0.5815 0.5815 0.4901 0.4901 0.4715 0.4264
0.3609 0.3609 0.3659 0.3212 0.2848 0.2848 0.2599 0.1962 0.1962 0.1450
0.1303 0.0994 0.0994 0.0177 0.0278 0.0385 0.0798 0.0798 0.0661 0.0661
0.0643 0.0550 0.0525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.76168381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43608965
PAW double counting = 14161.04606592 -14014.69958048
entropy T*S EENTRO = -0.78156811
eigenvalues EBANDS = -2118.45283629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90646021 eV
energy without entropy = -199.12489209 energy(sigma->0) = -199.64593750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) :-0.6194689E-05 (-0.6821883E-07)
number of electron 184.0000027 magnetization
augmentation part 4.6029821 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 10160.06534732
-Hartree energ DENC = -16306.76088791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43609411
PAW double counting = 14161.04880638 -14014.70232275
entropy T*S EENTRO = -0.78156101
eigenvalues EBANDS = -2118.45364813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.90646640 eV
energy without entropy = -199.12490539 energy(sigma->0) = -199.64594606
--------------------------------------------------------------------------------------------------------
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 -59.6003 2 -67.3843 3 -59.2697 4 -61.8288 5 -61.9567
6 -58.4786 7 -94.7933 8 -94.3699 9 -94.5223 10 -96.0105
11 -95.2253 12 -96.1472 13 -96.0076 14 -95.6364 15 -93.7601
16 -95.9446 17 -81.9290 18 -80.5865 19 -81.6286 20 -80.8913
21 -79.2361 22 -79.1612 23 -80.3282 24 -79.6223 25 -81.1614
26 -74.4533 27 -74.0777 28 -73.3168 29 -75.2989 30 -73.0198
31 -43.7286 32 -45.0397 33 -44.4169 34 -67.9758 35 -46.3637
36 -48.3510 37 -42.9074 38 -42.9658 39 -42.9464 40 -44.6309
41 -44.6519 42 -43.9097 43 -41.3157 44 -42.8334 45 -40.5404
46 -39.9149 47 -42.1513 48 -43.9808 49 -44.0021 50 -40.2189
51 -40.4566 52 -41.0228 53 -40.8470 54 -40.3730 55 -40.7139
56 -40.2568 57 -40.4429 58 -39.9568 59 -41.3790 60 -40.9264
61 -42.5052 62 -42.0343 63 -40.8875 64 -42.5431 65 -40.4430
66 -39.5715 67 -42.0476 68 -42.0419 69 -44.5461 70 -43.8563
71 -44.4635 72 -43.4909
E-fermi : -5.0435 XC(G=0): -1.5567 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -34.2835 2.00000
2 -25.7254 2.00000
3 -25.4754 2.00000
4 -24.8924 2.00000
5 -24.5534 2.00000
6 -23.6358 2.00000
7 -23.1688 2.00000
8 -22.0673 2.00000
9 -21.4737 2.00000
10 -21.2032 2.00000
11 -20.4314 2.00000
12 -20.1977 2.00000
13 -19.9808 2.00000
14 -19.9018 2.00000
15 -19.4596 2.00000
16 -19.1104 2.00000
17 -18.0366 2.00000
18 -16.4770 2.00000
19 -16.2514 2.00000
20 -15.4493 2.00000
21 -14.5500 2.00000
22 -14.2035 2.00000
23 -14.1473 2.00000
24 -13.6148 2.00000
25 -13.4925 2.00000
26 -13.3021 2.00000
27 -13.2343 2.00000
28 -13.1660 2.00000
29 -12.9107 2.00000
30 -12.7245 2.00000
31 -12.6144 2.00000
32 -12.4050 2.00000
33 -12.0867 2.00000
34 -12.0056 2.00000
35 -11.8697 2.00000
36 -11.6239 2.00000
37 -11.5999 2.00000
38 -11.4212 2.00000
39 -11.3854 2.00000
40 -11.2974 2.00000
41 -11.2708 2.00000
42 -10.8785 2.00000
43 -10.6674 2.00000
44 -10.3883 2.00000
45 -10.1989 2.00000
46 -10.0128 2.00000
47 -9.7785 2.00000
48 -9.6869 2.00000
49 -9.5589 2.00000
50 -9.3191 2.00000
51 -9.2868 2.00000
52 -9.1132 2.00000
53 -8.9016 2.00000
54 -8.6244 2.00000
55 -8.5314 2.00000
56 -8.3881 2.00000
57 -8.3110 2.00000
58 -8.0418 2.00000
59 -7.9086 2.00000
60 -7.6925 2.00000
61 -7.6056 2.00000
62 -7.4553 2.00000
63 -7.3366 2.00000
64 -7.3282 2.00000
65 -7.0036 2.00000
66 -6.9924 2.00000
67 -6.9458 2.00000
68 -6.7079 2.00000
69 -6.6430 2.00000
70 -6.2792 2.00000
71 -6.2485 2.00000
72 -6.2130 2.00000
73 -5.8932 2.00000
74 -5.6365 2.00023
75 -5.4330 2.01890
76 -5.3991 2.03058
77 -5.3176 2.06561
78 -5.2920 2.07082
79 -5.2778 2.06998
80 -5.2191 2.01482
81 -5.1970 1.96234
82 -5.1397 1.71855
83 -5.1271 1.64371
84 -5.1160 1.57066
85 -5.1123 1.54588
86 -5.1026 1.47651
87 -5.0846 1.33933
88 -5.0694 1.21707
89 -5.0674 1.20024
90 -5.0626 1.16046
91 -5.0576 1.11889
92 -5.0545 1.09283
93 -5.0456 1.01782
94 -5.0414 0.98159
95 -5.0386 0.95795
96 -5.0009 0.64803
97 -4.9991 0.63396
98 -4.9929 0.58613
99 -4.9924 0.58285
100 -4.9920 0.57948
101 -4.9861 0.53531
102 -4.9269 0.17525
103 -4.9123 0.11295
104 -4.8835 0.01972
105 -4.7766 -0.06772
106 -4.7248 -0.04670
107 -4.6915 -0.03203
108 -4.5140 -0.00117
109 -4.5006 -0.00084
110 -4.3268 -0.00000
111 -4.2276 -0.00000
112 -4.0013 -0.00000
113 -3.9207 -0.00000
114 -3.7571 -0.00000
115 -3.4373 -0.00000
116 -3.1538 -0.00000
117 -2.8866 -0.00000
118 -2.8391 -0.00000
119 -2.7434 -0.00000
120 -2.4733 -0.00000
121 -2.3293 -0.00000
122 -2.3237 -0.00000
123 -2.0904 -0.00000
124 -2.0485 -0.00000
125 -2.0293 -0.00000
126 -1.4667 -0.00000
127 -1.4374 -0.00000
128 -1.4007 -0.00000
129 -1.1429 -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
10.318 13.724 -0.003 0.001 0.006 0.010 -0.002 -0.019
13.724 18.252 -0.004 0.002 0.008 0.013 -0.002 -0.026
-0.003 -0.004 -4.418 -0.004 -0.003 8.634 0.007 0.006
0.001 0.002 -0.004 -4.420 -0.006 0.007 8.637 0.010
0.006 0.008 -0.003 -0.006 -4.413 0.006 0.010 8.621
0.010 0.013 8.634 0.007 0.006 -19.013 -0.015 -0.015
-0.002 -0.002 0.007 8.637 0.010 -0.015 -19.017 -0.018
-0.019 -0.026 0.006 0.010 8.621 -0.015 -0.018 -18.983
total augmentation occupancy for first ion, spin component: 1
8.418 -3.755 -0.286 -0.270 0.080 -0.041 -0.028 0.033
-3.755 1.780 0.233 0.107 -0.111 0.023 0.010 -0.025
-0.286 0.233 1.480 -0.128 -0.174 0.122 -0.013 -0.010
-0.270 0.107 -0.128 1.632 0.017 -0.014 0.144 0.007
0.080 -0.111 -0.174 0.017 1.875 -0.010 0.006 0.141
-0.041 0.023 0.122 -0.014 -0.010 0.011 -0.001 -0.000
-0.028 0.010 -0.013 0.144 0.006 -0.001 0.013 0.001
0.033 -0.025 -0.010 0.007 0.141 -0.000 0.001 0.012
------------------------ 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 1121.66605 3296.34965 5742.03807 -317.08349 120.58406 37.03513
Hartree 3088.52796 5499.28060 7718.91030 -362.34570 70.25040 2.87071
E(xc) -683.61323 -682.41489 -682.05896 0.15705 -0.15063 -0.24067
Local -6190.83096-10701.13809-15381.12825 695.14195 -214.24786 -46.47150
n-local 54.32953 24.62966 37.88828 5.65262 9.55792 16.47355
augment -4.56957 -6.48054 -8.39642 -1.20914 2.37098 -1.29547
Kinetic 2616.21364 2608.66867 2607.14692 10.84935 -13.00352 -15.94942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.4861772 51.6578052 47.1626741 31.1626354 -24.6386583 -7.5776681
in kB 2.5788250 9.1961072 8.3958853 5.5475631 -4.3861666 -1.3489742
external PRESSURE = 6.7236058 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
-----------------------------------------------------------------------------------------------
0.136E+03 -.260E+02 -.873E+02 -.142E+03 0.283E+02 0.879E+02 0.581E+01 -.627E+01 0.318E+01 0.622E-03 -.409E-04 0.155E-03
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0.180E+03 0.123E+03 0.490E+02 -.178E+03 -.122E+03 -.494E+02 -.213E+01 -.178E+01 0.208E+00 0.558E-03 -.871E-04 0.124E-03
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0.487E+01 -.200E+03 -.293E+03 0.249E+01 0.201E+03 0.320E+03 -.362E+01 0.122E+00 -.249E+02 0.400E-03 -.465E-03 -.342E-03
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0.440E+02 0.396E+02 -.754E+02 -.452E+02 -.416E+02 0.791E+02 0.627E-01 0.251E+01 -.443E+01 0.149E-03 0.303E-04 -.333E-04
0.268E+02 -.761E+02 0.169E+02 -.266E+02 0.815E+02 -.191E+02 0.875E+00 -.279E+01 0.306E+01 0.135E-03 -.137E-03 0.909E-04
0.113E+02 -.619E+02 0.655E+02 -.115E+02 0.615E+02 -.661E+02 0.169E+01 -.325E+01 0.143E+01 0.522E-04 -.178E-04 0.631E-04
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0.666E+02 0.385E+02 -.474E+02 -.686E+02 -.395E+02 0.513E+02 0.225E+01 0.111E+01 -.443E+01 0.145E-03 -.303E-04 0.130E-04
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0.264E+02 -.433E+01 0.207E+02 -.242E+02 0.414E+01 -.190E+02 0.357E+00 0.888E-01 0.480E+00 -.617E-04 -.339E-05 0.332E-04
0.442E+01 -.839E+00 0.340E+01 -.441E+01 0.836E+00 -.340E+01 -.721E-02 0.579E-02 0.608E-02 -.206E-04 -.792E-06 0.473E-04
0.103E+02 0.394E+02 -.153E+02 -.102E+02 -.385E+02 0.158E+02 0.190E+00 0.817E+00 0.597E-01 0.469E-05 0.484E-04 -.208E-04
-.184E+02 0.246E+02 -.299E+02 0.177E+02 -.235E+02 0.298E+02 -.309E+00 0.911E+00 -.490E+00 -.343E-04 0.230E-04 -.494E-04
0.452E+02 -.385E+02 -.165E+02 -.467E+02 0.385E+02 0.162E+02 0.279E+01 -.294E+01 0.855E+00 0.339E-04 -.136E-04 -.435E-04
-.250E+02 -.475E+02 -.405E+02 0.259E+02 0.462E+02 0.404E+02 -.129E+01 -.317E+01 -.121E+01 0.109E-06 -.485E-05 -.606E-04
0.179E+02 0.496E+00 0.740E+01 -.179E+02 -.496E+00 -.740E+01 0.286E-01 -.141E-01 0.167E-01 0.125E-03 -.801E-04 -.524E-04
0.117E+02 -.925E+01 0.421E+01 -.117E+02 0.925E+01 -.421E+01 -.104E-02 -.619E-02 0.367E-02 0.148E-03 0.197E-04 0.157E-04
-.227E+02 -.132E+01 -.126E+02 0.224E+02 0.140E+01 0.121E+02 -.130E+00 0.231E+00 -.117E+00 -.111E-03 0.651E-04 0.673E-04
-.689E+01 -.103E+02 -.279E+01 0.674E+01 0.103E+02 0.284E+01 -.410E-01 -.778E-01 0.432E-01 -.234E-03 0.174E-03 0.156E-03
-.754E+01 -.149E+02 0.162E+02 0.752E+01 0.148E+02 -.162E+02 -.552E-01 -.218E-02 0.141E-01 -.434E-04 -.228E-06 0.316E-04
-.326E+01 -.744E+01 -.191E+01 0.306E+01 0.687E+01 0.180E+01 -.126E-01 -.653E-01 -.421E-02 -.243E-04 0.127E-03 0.610E-04
-.812E+01 0.217E+02 -.885E+01 0.805E+01 -.216E+02 0.879E+01 0.193E-02 0.858E-01 -.298E-01 -.285E-04 0.544E-04 -.350E-04
-.179E+02 0.465E+01 -.406E+01 0.179E+02 -.465E+01 0.403E+01 -.332E-01 0.621E-02 -.249E-01 -.960E-04 0.412E-06 -.230E-04
0.120E+02 -.528E+02 0.108E+02 -.113E+02 0.534E+02 -.112E+02 0.585E+00 -.295E+01 0.122E+01 -.524E-04 -.417E-04 0.171E-04
0.228E+01 -.279E+02 -.504E+02 -.215E+01 0.277E+02 0.523E+02 0.530E+00 -.168E+01 -.349E+01 -.457E-04 -.298E-04 -.399E-04
0.463E+02 -.779E+01 0.374E+01 -.480E+02 0.702E+01 -.362E+01 0.349E+01 0.250E+00 0.597E+00 -.697E-05 -.116E-04 0.350E-05
0.124E+02 -.302E+02 0.562E+02 -.110E+02 0.286E+02 -.537E+02 0.713E+00 -.105E+01 0.170E+01 -.114E-03 -.932E-05 0.233E-04
-.102E+02 -.134E+02 -.303E+02 0.107E+02 0.138E+02 0.283E+02 0.737E-01 -.154E+00 -.400E+00 -.817E-04 0.109E-04 0.576E-06
-.261E+02 -.677E+01 0.371E+02 0.270E+02 0.697E+01 -.357E+02 0.337E+00 -.838E-01 0.128E+01 -.891E-04 -.376E-04 0.280E-04
-.534E+02 0.181E+02 -.957E+01 0.557E+02 -.195E+02 0.113E+02 -.240E+01 0.117E+01 -.170E+01 -.145E-03 -.688E-04 0.501E-04
0.281E+02 0.341E+02 0.871E+01 -.289E+02 -.345E+02 -.804E+01 0.215E+01 0.956E+00 -.213E+00 -.122E-04 -.786E-05 0.560E-04
0.902E+01 -.138E+02 0.427E+02 -.914E+01 0.142E+02 -.433E+02 0.763E+00 -.139E+01 0.152E+01 -.203E-04 -.127E-04 0.577E-04
-.155E+02 -.148E+02 -.249E+02 0.156E+02 0.140E+02 0.252E+02 0.325E+00 -.102E+01 -.159E+00 -.313E-04 -.263E-04 -.275E-04
0.680E+01 0.430E+02 -.530E+01 -.623E+01 -.427E+02 0.610E+01 0.976E+00 0.104E+01 0.526E+00 -.124E-04 0.134E-04 0.324E-04
-.109E+02 -.433E+02 -.421E+02 0.113E+02 0.442E+02 0.429E+02 0.658E+00 -.223E+01 -.159E+01 -.772E-04 -.536E-04 0.124E-04
-.518E+02 0.181E+02 -.384E+02 0.503E+02 -.173E+02 0.366E+02 -.930E+00 0.344E+00 -.909E+00 -.796E-04 -.787E-05 0.202E-04
-.689E+02 -.273E+01 0.666E+02 0.781E+02 0.633E+01 -.748E+02 -.635E+01 -.279E+01 0.582E+01 -.565E-04 -.672E-05 0.445E-04
-.230E+02 0.843E+02 -.191E+02 0.243E+02 -.903E+02 0.219E+02 -.101E+01 0.614E+01 -.324E+01 -.570E-04 0.165E-05 0.462E-04
-----------------------------------------------------------------------------------------------
0.962E+02 0.133E+01 0.508E+02 0.220E-12 0.568E-13 0.103E-12 -.962E+02 -.134E+01 -.508E+02 -.194E-02 -.199E-02 0.491E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.47105 10.31949 6.60813 -0.620351 -3.964883 3.862049
10.34750 7.61317 6.12209 32.508575 124.493677 -70.173401
6.43595 8.82500 5.22797 -0.400068 -0.464508 -0.152950
25.38454 14.51125 5.53365 0.780997 -0.036920 2.169033
29.58777 14.30594 4.59976 -0.248613 0.023090 0.098344
15.86175 15.39440 5.34588 -4.263211 4.969766 -1.793594
9.73968 9.48781 5.96949 1.648729 -3.214896 -4.512678
7.29980 10.44437 5.48265 -3.339926 1.111602 -3.445951
11.51630 10.30444 6.65428 4.441885 1.848878 7.507918
6.73259 4.54843 13.17521 0.009065 -0.011221 0.006082
12.31126 7.47092 9.59224 1.183341 -1.819513 -1.267016
25.83750 13.88625 8.60979 -0.138825 0.744989 -2.256637
18.80493 15.55786 4.34769 -1.535989 1.008299 -1.265499
17.49481 8.27949 4.82237 -3.825346 -0.275453 -3.472021
15.08194 6.58248 3.82682 -2.890998 0.172682 -3.531268
15.40544 7.24435 7.29709 -24.461753 -9.824658 -10.764532
10.51879 9.62349 4.38172 -3.630794 2.780609 -2.610260
9.70539 11.08019 7.87308 3.743777 1.648811 1.541370
8.12235 11.39450 4.29707 -3.674997 -0.599578 -2.814282
6.23128 11.42282 6.14799 -4.867101 0.542757 1.604526
13.10050 13.15556 9.21374 0.464711 -2.102721 -1.252841
20.26168 10.46358 4.83677 -0.774184 -0.011281 0.181597
17.34414 14.64355 2.97683 -1.523865 3.622270 -3.173200
19.20562 18.07828 4.01121 -1.002336 -3.159846 2.425964
10.18423 6.88575 6.47032 -26.607107 -153.084866 -6.567486
12.36056 8.54995 10.89336 -1.802921 7.484367 1.360604
21.36516 15.33845 1.69934 -0.267760 0.016942 0.284465
15.52053 7.77604 4.95227 3.961077 0.466131 3.750560
16.60900 7.71624 7.64654 24.348516 8.991720 11.583503
15.79982 5.32251 2.80125 -2.893078 -0.460451 3.928635
8.44090 9.69579 7.54984 -1.097061 0.515640 -0.768736
9.15748 11.25243 6.96386 1.149241 2.671115 0.932761
9.97628 10.61419 4.00934 1.496140 -3.593719 0.909933
10.15281 7.07740 7.04056 -7.130799 19.748161 88.792497
11.28405 7.16021 5.76566 6.005703 3.806360 -4.956036
9.56657 7.34092 5.44391 -4.348101 3.481922 -6.764955
5.63353 9.02645 4.50152 -0.150362 -0.440043 -0.107560
5.94937 8.60209 6.21439 0.238788 0.135486 -0.534255
7.02828 7.93212 4.94390 -0.204591 0.375414 -0.144580
7.34896 11.54999 3.50658 3.102174 -0.262977 2.588966
5.36061 11.03649 6.59019 2.514910 1.241069 -1.427296
11.29155 10.44412 5.25607 0.130786 1.456189 -2.257545
13.52511 11.45457 8.11606 -1.118138 1.553508 0.858097
15.47239 14.86498 3.53960 2.540712 -0.102251 2.161891
12.61115 19.35920 0.14542 -0.003345 0.003218 0.003383
11.59082 5.46719 9.61624 0.259824 1.713397 0.513103
14.59718 7.34612 9.61343 -1.020096 1.957140 -0.652926
11.52661 9.35331 10.61160 1.362370 -2.982722 0.537348
12.84789 9.62925 11.28146 -0.385424 -4.456316 -1.268216
3.43708 10.00304 0.72144 0.030877 -0.013909 0.019291
6.12908 16.23181 1.06004 -0.000194 -0.004607 0.002650
20.07771 13.48441 5.63866 -0.435763 0.310983 -0.622454
27.06248 16.66092 6.79603 -0.194038 -0.093306 0.093745
13.74671 11.79389 3.77186 -0.073264 -0.010069 0.081812
27.93574 19.17334 7.27022 -0.218347 -0.640920 -0.114361
15.29180 3.39155 8.55179 -0.065973 0.219877 -0.081302
20.72611 6.72117 11.37345 -0.073661 0.012532 -0.061389
15.66205 16.56060 4.83996 1.286121 -2.380658 0.850399
15.71504 15.85947 6.45455 0.658682 -1.879619 -1.531547
14.65190 15.26557 5.11632 1.822554 -0.522561 0.720311
16.90713 15.37631 1.87882 2.179968 -2.624963 4.210075
18.69329 17.55742 6.04170 0.537898 0.227033 -2.387093
17.14913 8.24321 2.88654 1.189891 0.118908 2.602726
18.58914 7.66378 5.62481 -0.086527 -0.236366 0.007499
13.64241 5.91447 4.13364 1.349604 0.523824 0.458641
14.54889 7.61417 2.64457 0.645019 -0.983183 0.943562
14.74465 8.57906 9.26491 0.400348 -1.815059 0.166092
14.21031 5.89545 6.80364 1.538995 1.352062 1.327481
15.98069 8.61054 8.33301 1.091234 -1.292625 -0.801141
17.67056 7.27431 8.72914 -2.386362 1.107536 -2.776725
16.48232 5.60813 2.20692 2.904721 0.806593 -2.303608
15.97269 4.43014 3.27884 0.234037 0.102106 -0.471571
-----------------------------------------------------------------------------------
total drift: -0.031266 -0.015009 -0.002176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -199.9064664002 eV
energy without entropy= -199.1249053906 energy(sigma->0) = -199.64594606
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.736 1.562 0.022 2.320
2 0.895 2.143 0.231 3.270
3 0.673 1.493 0.017 2.183
4 0.894 0.754 0.000 1.649
5 0.890 0.784 0.000 1.674
6 0.676 1.223 0.011 1.911
7 0.761 1.047 0.268 2.076
8 0.697 1.070 0.408 2.176
9 0.841 0.807 0.075 1.722
10 0.934 0.515 0.000 1.448
11 0.839 0.651 0.109 1.599
12 0.947 0.456 0.001 1.404
13 0.922 0.372 0.024 1.317
14 0.743 0.691 0.063 1.496
15 0.670 0.917 0.222 1.810
16 0.820 0.991 0.332 2.142
17 1.285 2.790 0.009 4.085
18 1.311 2.716 0.009 4.036
19 1.261 2.835 0.008 4.104
20 1.247 2.936 0.009 4.192
21 1.324 2.522 0.000 3.846
22 1.323 2.525 0.000 3.848
23 1.304 2.617 0.002 3.924
24 1.324 2.522 0.000 3.846
25 1.186 3.139 0.125 4.450
26 0.991 2.047 0.009 3.048
27 1.135 1.584 0.000 2.718
28 1.032 1.936 0.006 2.974
29 1.062 2.159 0.016 3.237
30 0.979 2.228 0.016 3.223
31 0.150 0.002 0.000 0.152
32 0.147 0.006 0.000 0.153
33 0.106 0.002 0.000 0.109
34 0.360 0.028 0.002 0.391
35 0.148 0.003 0.000 0.151
36 0.143 0.004 0.000 0.148
37 0.160 0.002 0.000 0.163
38 0.157 0.002 0.000 0.159
39 0.160 0.002 0.000 0.162
40 0.122 0.003 0.000 0.125
41 0.133 0.004 0.000 0.137
42 0.140 0.003 0.000 0.143
43 0.087 0.000 0.000 0.087
44 0.077 0.000 0.000 0.077
45 0.101 0.000 0.000 0.101
46 0.114 0.000 0.000 0.114
47 0.109 0.000 0.000 0.109
48 0.125 0.002 0.000 0.127
49 0.111 0.002 0.000 0.112
50 0.104 0.000 0.000 0.104
51 0.102 0.000 0.000 0.102
52 0.094 0.000 0.000 0.094
53 0.094 0.000 0.000 0.094
54 0.102 0.000 0.000 0.102
55 0.097 0.000 0.000 0.097
56 0.103 0.000 0.000 0.103
57 0.101 0.000 0.000 0.101
58 0.136 0.001 0.000 0.138
59 0.133 0.002 0.000 0.134
60 0.136 0.001 0.000 0.137
61 0.094 0.001 0.000 0.095
62 0.088 0.000 0.000 0.088
63 0.110 0.000 0.000 0.110
64 0.141 0.001 0.000 0.142
65 0.136 0.000 0.000 0.136
66 0.134 0.000 0.000 0.135
67 0.111 0.000 0.000 0.111
68 0.110 0.000 0.000 0.111
69 0.108 0.002 0.000 0.110
70 0.088 0.000 0.000 0.089
71 0.181 0.005 0.000 0.187
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 35.02 50.11 2.00 87.13
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 840.811
User time (sec): 732.942
System time (sec): 107.869
Elapsed time (sec): 840.768
Maximum memory used (kb): 1343356.
Average memory used (kb): N/A
Minor page faults: 590929
Major page faults: 0
Voluntary context switches: 16747