iterations/neb0_image02_iter67_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 12:00:42
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 43 1.49 42 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.320 0.381- 65 1.49 66 1.50 30 1.73 28 1.74
16 0.576 0.365 0.576- 67 1.49 68 1.50 29 1.71 28 1.77
17 0.272 0.523 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.472- 62 0.97 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.72
27 0.462 0.556 0.350- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 15 1.74 14 1.74 16 1.77
29 0.611 0.384 0.662- 69 1.00 70 1.01 16 1.71
30 0.615 0.256 0.342- 72 1.02 71 1.03 15 1.73
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 0.544 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.397- 10 1.50
45 0.441 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.48
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.02
51 0.467 0.578 0.410- 27 1.02
52 0.652 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.11
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.578- 5 1.10
56 0.537 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.575- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.50
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.50
67 0.538 0.413 0.582- 16 1.49
68 0.559 0.295 0.587- 16 1.50
69 0.617 0.432 0.678- 29 1.00
70 0.638 0.355 0.676- 29 1.01
71 0.640 0.267 0.298- 30 1.03
72 0.625 0.218 0.383- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205391280 0.528917870 0.309598200
0.256978470 0.398222310 0.261795570
0.126739360 0.457492650 0.211421050
0.655368840 0.637819830 0.502664600
0.558805410 0.579260250 0.506095230
0.604986550 0.774652480 0.502615570
0.259070700 0.491358060 0.268030620
0.158423630 0.537130050 0.229120080
0.350647980 0.541219580 0.344607460
0.439678970 0.475967740 0.344069630
0.365249890 0.423777870 0.469057100
0.615739630 0.573381210 0.456032070
0.652525510 0.724267350 0.457678280
0.646183360 0.420994810 0.451818370
0.581141880 0.319746930 0.380844620
0.576213970 0.364758030 0.575945510
0.271672310 0.523335130 0.169529210
0.299265420 0.512064340 0.338656910
0.182492810 0.562924000 0.134305560
0.123178510 0.598101340 0.257275960
0.612107670 0.581902860 0.346335120
0.635837240 0.498873900 0.479370640
0.648187420 0.713124380 0.347157550
0.699971560 0.766034370 0.472360460
0.385535190 0.478258360 0.386250730
0.335755350 0.461274740 0.554010480
0.461836260 0.555638180 0.349506800
0.600786320 0.368294620 0.468631100
0.611481050 0.384320390 0.662004340
0.615263060 0.256349350 0.342198790
0.193714370 0.500689270 0.368347940
0.213217670 0.579916450 0.333191440
0.246386750 0.544490470 0.139191550
0.251606480 0.375075280 0.327405430
0.288638010 0.379066090 0.235093840
0.230229300 0.381583350 0.216790360
0.100361280 0.464004310 0.161068660
0.110966920 0.439853390 0.273435480
0.149052150 0.417518960 0.187892620
0.163886900 0.586302490 0.091749170
0.094765220 0.585433090 0.282764220
0.367312150 0.561574030 0.254879010
0.349343100 0.599882760 0.405950890
0.463688020 0.423353180 0.396528580
0.441461670 0.458152150 0.247441400
0.333988210 0.374664500 0.428095920
0.404732170 0.389795570 0.507892830
0.304030000 0.477219470 0.542249730
0.351251940 0.492276010 0.597755770
0.485113690 0.570263110 0.304372930
0.466769450 0.578498770 0.409504720
0.651510810 0.639041640 0.575767970
0.689463490 0.619325220 0.489554950
0.625042580 0.623654490 0.323738100
0.558812350 0.570296460 0.578467220
0.537207970 0.541469380 0.474833450
0.543985260 0.628756740 0.493731170
0.604231730 0.825019160 0.473081720
0.607153640 0.780352660 0.575495600
0.572870600 0.750609540 0.487781660
0.656549910 0.750204740 0.309086000
0.700518080 0.800695290 0.517939500
0.657653370 0.415816410 0.354550650
0.685371100 0.400516060 0.506361620
0.539153290 0.288286860 0.413744370
0.573000730 0.362977290 0.300899130
0.538493200 0.413061740 0.582399720
0.559453880 0.294794360 0.587429570
0.617260580 0.432337970 0.677647410
0.638191370 0.355447580 0.676333230
0.640119400 0.267441930 0.297669660
0.624603490 0.218121750 0.382705480
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)
0.20539128 0.52891787 0.30959820
0.25697847 0.39822231 0.26179557
0.12673936 0.45749265 0.21142105
0.65536884 0.63781983 0.50266460
0.55880541 0.57926025 0.50609523
0.60498655 0.77465248 0.50261557
0.25907070 0.49135806 0.26803062
0.15842363 0.53713005 0.22912008
0.35064798 0.54121958 0.34460746
0.43967897 0.47596774 0.34406963
0.36524989 0.42377787 0.46905710
0.61573963 0.57338121 0.45603207
0.65252551 0.72426735 0.45767828
0.64618336 0.42099481 0.45181837
0.58114188 0.31974693 0.38084462
0.57621397 0.36475803 0.57594551
0.27167231 0.52333513 0.16952921
0.29926542 0.51206434 0.33865691
0.18249281 0.56292400 0.13430556
0.12317851 0.59810134 0.25727596
0.61210767 0.58190286 0.34633512
0.63583724 0.49887390 0.47937064
0.64818742 0.71312438 0.34715755
0.69997156 0.76603437 0.47236046
0.38553519 0.47825836 0.38625073
0.33575535 0.46127474 0.55401048
0.46183626 0.55563818 0.34950680
0.60078632 0.36829462 0.46863110
0.61148105 0.38432039 0.66200434
0.61526306 0.25634935 0.34219879
0.19371437 0.50068927 0.36834794
0.21321767 0.57991645 0.33319144
0.24638675 0.54449047 0.13919155
0.25160648 0.37507528 0.32740543
0.28863801 0.37906609 0.23509384
0.23022930 0.38158335 0.21679036
0.10036128 0.46400431 0.16106866
0.11096692 0.43985339 0.27343548
0.14905215 0.41751896 0.18789262
0.16388690 0.58630249 0.09174917
0.09476522 0.58543309 0.28276422
0.36731215 0.56157403 0.25487901
0.34934310 0.59988276 0.40595089
0.46368802 0.42335318 0.39652858
0.44146167 0.45815215 0.24744140
0.33398821 0.37466450 0.42809592
0.40473217 0.38979557 0.50789283
0.30403000 0.47721947 0.54224973
0.35125194 0.49227601 0.59775577
0.48511369 0.57026311 0.30437293
0.46676945 0.57849877 0.40950472
0.65151081 0.63904164 0.57576797
0.68946349 0.61932522 0.48955495
0.62504258 0.62365449 0.32373810
0.55881235 0.57029646 0.57846722
0.53720797 0.54146938 0.47483345
0.54398526 0.62875674 0.49373117
0.60423173 0.82501916 0.47308172
0.60715364 0.78035266 0.57549560
0.57287060 0.75060954 0.48778166
0.65654991 0.75020474 0.30908600
0.70051808 0.80069529 0.51793950
0.65765337 0.41581641 0.35455065
0.68537110 0.40051606 0.50636162
0.53915329 0.28828686 0.41374437
0.57300073 0.36297729 0.30089913
0.53849320 0.41306174 0.58239972
0.55945388 0.29479436 0.58742957
0.61726058 0.43233797 0.67764741
0.63819137 0.35544758 0.67633323
0.64011940 0.26744193 0.29766966
0.62460349 0.21812175 0.38270548
position of ions in cartesian coordinates (Angst):
6.16173840 10.57835740 4.64397300
7.70935410 7.96444620 3.92693355
3.80218080 9.14985300 3.17131575
19.66106520 12.75639660 7.53996900
16.76416230 11.58520500 7.59142845
18.14959650 15.49304960 7.53923355
7.77212100 9.82716120 4.02045930
4.75270890 10.74260100 3.43680120
10.51943940 10.82439160 5.16911190
13.19036910 9.51935480 5.16104445
10.95749670 8.47555740 7.03585650
18.47218890 11.46762420 6.84048105
19.57576530 14.48534700 6.86517420
19.38550080 8.41989620 6.77727555
17.43425640 6.39493860 5.71266930
17.28641910 7.29516060 8.63918265
8.15016930 10.46670260 2.54293815
8.97796260 10.24128680 5.07985365
5.47478430 11.25848000 2.01458340
3.69535530 11.96202680 3.85913940
18.36323010 11.63805720 5.19502680
19.07511720 9.97747800 7.19055960
19.44562260 14.26248760 5.20736325
20.99914680 15.32068740 7.08540690
11.56605570 9.56516720 5.79376095
10.07266050 9.22549480 8.31015720
13.85508780 11.11276360 5.24260200
18.02358960 7.36589240 7.02946650
18.34443150 7.68640780 9.93006510
18.45789180 5.12698700 5.13298185
5.81143110 10.01378540 5.52521910
6.39653010 11.59832900 4.99787160
7.39160250 10.88980940 2.08787325
7.54819440 7.50150560 4.91108145
8.65914030 7.58132180 3.52640760
6.90687900 7.63166700 3.25185540
3.01083840 9.28008620 2.41602990
3.32900760 8.79706780 4.10153220
4.47156450 8.35037920 2.81838930
4.91660700 11.72604980 1.37623755
2.84295660 11.70866180 4.24146330
11.01936450 11.23148060 3.82318515
10.48029300 11.99765520 6.08926335
13.91064060 8.46706360 5.94792870
13.24385010 9.16304300 3.71162100
10.01964630 7.49329000 6.42143880
12.14196510 7.79591140 7.61839245
9.12090000 9.54438940 8.13374595
10.53755820 9.84552020 8.96633655
14.55341070 11.40526220 4.56559395
14.00308350 11.56997540 6.14257080
19.54532430 12.78083280 8.63651955
20.68390470 12.38650440 7.34332425
18.75127740 12.47308980 4.85607150
16.76437050 11.40592920 8.67700830
16.11623910 10.82938760 7.12250175
16.31955780 12.57513480 7.40596755
18.12695190 16.50038320 7.09622580
18.21460920 15.60705320 8.63243400
17.18611800 15.01219080 7.31672490
19.69649730 15.00409480 4.63629000
21.01554240 16.01390580 7.76909250
19.72960110 8.31632820 5.31825975
20.56113300 8.01032120 7.59542430
16.17459870 5.76573720 6.20616555
17.19002190 7.25954580 4.51348695
16.15479600 8.26123480 8.73599580
16.78361640 5.89588720 8.81144355
18.51781740 8.64675940 10.16471115
19.14574110 7.10895160 10.14499845
19.20358200 5.34883860 4.46504490
18.73810470 4.36243500 5.74058220
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2384
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448051E+04 (-0.4419325E+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 = 13981.44327834
-Hartree energ DENC = -19499.73301723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75418378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00649178
eigenvalues EBANDS = -1103.26970583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.05118303 eV
energy without entropy = 1448.04469124 energy(sigma->0) = 1448.04901910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223954E+04 (-0.1147076E+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 = 13981.44327834
-Hartree energ DENC = -19499.73301723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75418378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05306296
eigenvalues EBANDS = -2327.26981180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.09764824 eV
energy without entropy = 224.04458527 energy(sigma->0) = 224.07996058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871280E+03 (-0.5839727E+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 = 13981.44327834
-Hartree energ DENC = -19499.73301723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75418378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03216638
eigenvalues EBANDS = -2914.37694034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.03037688 eV
energy without entropy = -363.06254327 energy(sigma->0) = -363.04109901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7046728E+02 (-0.7023393E+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 = 13981.44327834
-Hartree energ DENC = -19499.73301723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75418378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03972773
eigenvalues EBANDS = -2984.85178273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49765793 eV
energy without entropy = -433.53738566 energy(sigma->0) = -433.51090050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1580821E+01 (-0.1578139E+01)
number of electron 183.9999984 magnetization
augmentation part 8.2896845 magnetization
Broyden mixing:
rms(total) = 0.42618E+01 rms(broyden)= 0.42593E+01
rms(prec ) = 0.44219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -19499.73301723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75418378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03990114
eigenvalues EBANDS = -2986.43277695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07847873 eV
energy without entropy = -435.11837987 energy(sigma->0) = -435.09177911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4601034E+02 (-0.1482323E+02)
number of electron 183.9999992 magnetization
augmentation part 6.3953853 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -19928.58616842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.07688520
PAW double counting = 10120.79106648 -9975.30088161
entropy T*S EENTRO = 0.04752782
eigenvalues EBANDS = -2531.78155432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06814091 eV
energy without entropy = -389.11566873 energy(sigma->0) = -389.08398352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3457481E+01 (-0.1387532E+01)
number of electron 183.9999995 magnetization
augmentation part 6.1015668 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20071.67766783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29951746
PAW double counting = 15010.21712548 -14865.44850071
entropy T*S EENTRO = 0.02538169
eigenvalues EBANDS = -2392.71150042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61066039 eV
energy without entropy = -385.63604208 energy(sigma->0) = -385.61912095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1479046E+01 (-0.2069434E+00)
number of electron 183.9999995 magnetization
augmentation part 6.1984793 magnetization
Broyden mixing:
rms(total) = 0.43313E+00 rms(broyden)= 0.43306E+00
rms(prec ) = 0.45253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
2.2817 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20144.49450000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26549525
PAW double counting = 17220.23476413 -17075.67412186
entropy T*S EENTRO = 0.04007259
eigenvalues EBANDS = -2322.18830853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13161449 eV
energy without entropy = -384.17168708 energy(sigma->0) = -384.14497202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5386717E+00 (-0.1674681E+00)
number of electron 183.9999995 magnetization
augmentation part 6.1690871 magnetization
Broyden mixing:
rms(total) = 0.14023E+00 rms(broyden)= 0.14006E+00
rms(prec ) = 0.15889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.2826 1.0979 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20228.02430275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50819750
PAW double counting = 18923.42640156 -18779.17849078
entropy T*S EENTRO = 0.02489609
eigenvalues EBANDS = -2242.03462835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59294280 eV
energy without entropy = -383.61783889 energy(sigma->0) = -383.60124149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6494808E-01 (-0.3590804E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1626604 magnetization
Broyden mixing:
rms(total) = 0.10632E+00 rms(broyden)= 0.10612E+00
rms(prec ) = 0.12333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
2.3102 1.0612 1.0612 0.7561 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20243.29120677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87691695
PAW double counting = 18964.16608808 -18819.88364827
entropy T*S EENTRO = 0.03363254
eigenvalues EBANDS = -2227.11476118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52799472 eV
energy without entropy = -383.56162725 energy(sigma->0) = -383.53920556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2967024E-01 (-0.2273254E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1577933 magnetization
Broyden mixing:
rms(total) = 0.98317E-01 rms(broyden)= 0.98130E-01
rms(prec ) = 0.11583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
2.2519 1.1123 1.1123 1.3243 0.9194 0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20252.58051190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10084897
PAW double counting = 18995.65796279 -18851.35369525
entropy T*S EENTRO = 0.03989798
eigenvalues EBANDS = -2218.04781101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49832448 eV
energy without entropy = -383.53822246 energy(sigma->0) = -383.51162381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1470227E-01 (-0.3116549E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1606695 magnetization
Broyden mixing:
rms(total) = 0.83093E-01 rms(broyden)= 0.82870E-01
rms(prec ) = 0.96042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
2.1324 1.7831 1.0566 1.0566 0.7663 0.7663 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20268.15111837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34417644
PAW double counting = 18981.66824608 -18837.30493829
entropy T*S EENTRO = 0.03556655
eigenvalues EBANDS = -2202.76053855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48362221 eV
energy without entropy = -383.51918876 energy(sigma->0) = -383.49547773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2102074E-01 (-0.1056194E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1570399 magnetization
Broyden mixing:
rms(total) = 0.61514E-01 rms(broyden)= 0.61339E-01
rms(prec ) = 0.74042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
2.0885 2.0885 1.0727 1.0727 0.7656 0.7656 0.4610 0.4610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20277.31977285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51175265
PAW double counting = 18973.32314521 -18828.93963156
entropy T*S EENTRO = 0.04173470
eigenvalues EBANDS = -2193.76481357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46260148 eV
energy without entropy = -383.50433618 energy(sigma->0) = -383.47651304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1090376E-01 (-0.3034533E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1550285 magnetization
Broyden mixing:
rms(total) = 0.44689E-01 rms(broyden)= 0.44651E-01
rms(prec ) = 0.55690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.5109 2.5109 1.0817 1.0817 0.9426 0.9426 0.7113 0.5370 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20287.61375865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68023086
PAW double counting = 18964.41325468 -18820.00663280
entropy T*S EENTRO = 0.04049249
eigenvalues EBANDS = -2183.65026823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45169772 eV
energy without entropy = -383.49219020 energy(sigma->0) = -383.46519521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3488238E-02 (-0.2655222E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1525231 magnetization
Broyden mixing:
rms(total) = 0.41874E-01 rms(broyden)= 0.41676E-01
rms(prec ) = 0.49329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
2.6838 2.6838 1.1204 1.1204 1.0186 0.8636 0.8636 0.5402 0.5402 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20305.47605323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93962055
PAW double counting = 18941.50661033 -18797.06326829
entropy T*S EENTRO = 0.03870499
eigenvalues EBANDS = -2166.07880776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44820948 eV
energy without entropy = -383.48691446 energy(sigma->0) = -383.46111114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1103286E-02 (-0.1681840E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1524657 magnetization
Broyden mixing:
rms(total) = 0.23292E-01 rms(broyden)= 0.23194E-01
rms(prec ) = 0.29022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
3.2158 2.5493 0.9272 0.9272 1.0966 1.0966 1.0304 0.6781 0.6781 0.5083
0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20312.15694861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02685478
PAW double counting = 18935.16296350 -18790.71183345
entropy T*S EENTRO = 0.03905969
eigenvalues EBANDS = -2159.49439261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44931277 eV
energy without entropy = -383.48837245 energy(sigma->0) = -383.46233266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6260358E-02 (-0.4003009E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1508713 magnetization
Broyden mixing:
rms(total) = 0.13674E-01 rms(broyden)= 0.13668E-01
rms(prec ) = 0.18396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
3.6751 2.4799 1.2503 1.2503 1.0962 0.9337 0.9337 0.8661 0.8661 0.5645
0.5645 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20319.87291853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10080953
PAW double counting = 18918.86925593 -18774.40996157
entropy T*S EENTRO = 0.03880623
eigenvalues EBANDS = -2151.86654864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45557312 eV
energy without entropy = -383.49437935 energy(sigma->0) = -383.46850853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9822698E-02 (-0.2231111E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1503924 magnetization
Broyden mixing:
rms(total) = 0.83142E-02 rms(broyden)= 0.82812E-02
rms(prec ) = 0.11699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
4.3626 2.4094 2.1532 1.1747 1.0861 1.0861 0.9925 0.9925 0.8162 0.8162
0.5666 0.5666 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20326.81717456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15064309
PAW double counting = 18909.46010133 -18764.99874782
entropy T*S EENTRO = 0.03881463
eigenvalues EBANDS = -2144.98401642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46539582 eV
energy without entropy = -383.50421045 energy(sigma->0) = -383.47833403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1332640E-01 (-0.1974930E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1503320 magnetization
Broyden mixing:
rms(total) = 0.54893E-02 rms(broyden)= 0.54785E-02
rms(prec ) = 0.70215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
5.6622 2.7306 2.3392 1.4447 1.1395 1.1395 1.0038 1.0038 0.8379 0.8379
0.8719 0.5735 0.5735 0.3799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20333.77402729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17796840
PAW double counting = 18903.64063710 -18759.17831048
entropy T*S EENTRO = 0.03900943
eigenvalues EBANDS = -2138.06898332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47872223 eV
energy without entropy = -383.51773165 energy(sigma->0) = -383.49172537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8096658E-02 (-0.1021332E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1507680 magnetization
Broyden mixing:
rms(total) = 0.62294E-02 rms(broyden)= 0.62246E-02
rms(prec ) = 0.70565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
5.9705 2.7658 2.4442 1.2832 1.2832 1.1416 1.0192 1.0192 0.8353 0.8353
0.7387 0.7387 0.3798 0.5659 0.5659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20336.86485116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18094598
PAW double counting = 18902.70787217 -18758.24391046
entropy T*S EENTRO = 0.03906600
eigenvalues EBANDS = -2134.99092536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48681888 eV
energy without entropy = -383.52588488 energy(sigma->0) = -383.49984088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2882725E-02 (-0.1161248E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1504011 magnetization
Broyden mixing:
rms(total) = 0.42946E-02 rms(broyden)= 0.42923E-02
rms(prec ) = 0.49289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
6.4338 2.9656 2.4210 1.4597 1.4597 1.3028 1.0289 1.0289 1.0152 1.0152
0.8216 0.8216 0.8681 0.5715 0.5715 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20337.36123332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18072976
PAW double counting = 18906.76525764 -18762.30189838
entropy T*S EENTRO = 0.03896137
eigenvalues EBANDS = -2134.49650262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48970161 eV
energy without entropy = -383.52866298 energy(sigma->0) = -383.50268873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4568961E-02 (-0.3113632E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1505728 magnetization
Broyden mixing:
rms(total) = 0.19206E-02 rms(broyden)= 0.19171E-02
rms(prec ) = 0.23860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
7.0610 3.2964 2.2537 2.2537 1.3919 1.1193 1.1193 0.9448 0.9448 0.8223
0.8223 1.0006 1.0006 0.9096 0.5712 0.5712 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20337.95504337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17256150
PAW double counting = 18912.27916643 -18767.81485705
entropy T*S EENTRO = 0.03889061
eigenvalues EBANDS = -2133.89997262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49427057 eV
energy without entropy = -383.53316118 energy(sigma->0) = -383.50723411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3059077E-02 (-0.1799158E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1503546 magnetization
Broyden mixing:
rms(total) = 0.22694E-02 rms(broyden)= 0.22650E-02
rms(prec ) = 0.24882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
7.3976 3.3831 2.3429 2.3429 1.3916 1.3916 1.1439 1.1439 1.0309 1.0309
0.8210 0.8210 0.9068 0.9068 0.8752 0.5711 0.5711 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.30763958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16898992
PAW double counting = 18916.04562253 -18771.58121215
entropy T*S EENTRO = 0.03883411
eigenvalues EBANDS = -2133.54690841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49732965 eV
energy without entropy = -383.53616376 energy(sigma->0) = -383.51027435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8714450E-03 (-0.3742226E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1501554 magnetization
Broyden mixing:
rms(total) = 0.22286E-02 rms(broyden)= 0.22246E-02
rms(prec ) = 0.24799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
7.6807 3.7402 2.1873 2.1873 2.0653 1.2323 1.2323 1.0376 1.0376 1.0872
1.0872 0.8170 0.8170 0.9132 0.9132 0.8995 0.5711 0.5711 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.39322422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16756747
PAW double counting = 18914.78621247 -18770.32166280
entropy T*S EENTRO = 0.03879284
eigenvalues EBANDS = -2133.46087079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49820109 eV
energy without entropy = -383.53699393 energy(sigma->0) = -383.51113204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8666510E-03 (-0.5079392E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1501060 magnetization
Broyden mixing:
rms(total) = 0.14227E-02 rms(broyden)= 0.14196E-02
rms(prec ) = 0.15819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
7.8996 4.3687 2.4413 2.4413 1.4377 1.4377 1.0684 1.0684 1.1363 1.1363
1.1267 0.9782 0.9782 0.8193 0.8193 0.8498 0.8498 0.5711 0.5711 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.45005739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16597318
PAW double counting = 18914.09155133 -18769.62723854
entropy T*S EENTRO = 0.03883009
eigenvalues EBANDS = -2133.40311035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49906774 eV
energy without entropy = -383.53789783 energy(sigma->0) = -383.51201110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3942460E-03 (-0.1169063E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1501729 magnetization
Broyden mixing:
rms(total) = 0.46892E-03 rms(broyden)= 0.46322E-03
rms(prec ) = 0.56323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6395
8.1067 4.5710 2.5003 2.5003 1.6963 1.6963 1.0782 1.0782 1.2471 1.0203
1.0203 1.0663 1.0663 0.8170 0.8170 0.8956 0.8956 0.8346 0.5711 0.5711
0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.48007972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16459549
PAW double counting = 18914.42335984 -18769.95901548
entropy T*S EENTRO = 0.03884272
eigenvalues EBANDS = -2133.37214878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49946199 eV
energy without entropy = -383.53830471 energy(sigma->0) = -383.51240956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2904609E-03 (-0.1230459E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1502559 magnetization
Broyden mixing:
rms(total) = 0.81529E-03 rms(broyden)= 0.81288E-03
rms(prec ) = 0.90990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6806
8.3647 5.2393 2.7998 2.5188 1.9898 1.3433 1.3433 1.2898 1.2898 1.0860
1.0860 0.9809 0.9809 0.8203 0.8203 0.9338 0.9338 0.3798 0.5711 0.5711
0.8746 0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.51434994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16434510
PAW double counting = 18913.65767067 -18769.19324366
entropy T*S EENTRO = 0.03886424
eigenvalues EBANDS = -2133.33802281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49975245 eV
energy without entropy = -383.53861669 energy(sigma->0) = -383.51270720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1950367E-03 (-0.5958646E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1502257 magnetization
Broyden mixing:
rms(total) = 0.39343E-03 rms(broyden)= 0.38915E-03
rms(prec ) = 0.44028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
8.5052 5.3800 2.9683 2.4900 1.8066 1.5316 1.5316 1.0927 1.0927 1.0685
1.0685 1.1898 1.1898 0.8194 0.8194 0.3798 0.5711 0.5711 0.8958 0.8958
1.0171 0.8530 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.53470456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16448465
PAW double counting = 18913.09264923 -18768.62832434
entropy T*S EENTRO = 0.03884031
eigenvalues EBANDS = -2133.31787672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49994749 eV
energy without entropy = -383.53878779 energy(sigma->0) = -383.51289425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6580401E-04 (-0.3268524E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1502071 magnetization
Broyden mixing:
rms(total) = 0.45441E-03 rms(broyden)= 0.45408E-03
rms(prec ) = 0.49873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
8.5537 5.7410 3.1410 2.4718 2.1785 2.1785 1.2733 1.2733 1.0473 1.0473
1.2222 1.2222 0.9848 0.9848 0.8207 0.8207 0.3798 0.9254 0.9254 0.5711
0.5711 0.8963 0.8181 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.55141556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16468302
PAW double counting = 18913.21619400 -18768.75188005
entropy T*S EENTRO = 0.03883844
eigenvalues EBANDS = -2133.30141707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50001329 eV
energy without entropy = -383.53885173 energy(sigma->0) = -383.51295944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5476380E-04 (-0.1814572E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1502111 magnetization
Broyden mixing:
rms(total) = 0.19868E-03 rms(broyden)= 0.19596E-03
rms(prec ) = 0.22151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
8.6761 5.9897 3.5246 2.3873 2.3873 1.5531 1.5531 1.3796 1.0693 1.0693
1.1819 1.1819 1.0425 1.0425 0.8204 0.8204 0.9270 0.9270 0.9484 0.9484
0.3798 0.5711 0.5711 0.8662 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.56479604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16471540
PAW double counting = 18913.29724978 -18768.83297580
entropy T*S EENTRO = 0.03884590
eigenvalues EBANDS = -2133.28809124
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50006805 eV
energy without entropy = -383.53891395 energy(sigma->0) = -383.51301669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2135889E-04 (-0.1046118E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1502154 magnetization
Broyden mixing:
rms(total) = 0.12708E-03 rms(broyden)= 0.12703E-03
rms(prec ) = 0.14327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7327
8.7259 6.1725 3.7908 2.4669 2.4669 1.9259 1.9259 1.1686 1.1686 1.0574
1.0574 0.8206 0.8206 1.0113 1.0113 1.1260 1.1260 1.1667 0.3798 0.5711
0.5711 0.9613 0.9613 0.8855 0.8855 0.8253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.56698680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16463955
PAW double counting = 18913.18933023 -18768.72505759
entropy T*S EENTRO = 0.03884345
eigenvalues EBANDS = -2133.28584219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50008941 eV
energy without entropy = -383.53893286 energy(sigma->0) = -383.51303723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1938002E-04 (-0.8049764E-07)
number of electron 183.9999995 magnetization
augmentation part 6.1502227 magnetization
Broyden mixing:
rms(total) = 0.44531E-04 rms(broyden)= 0.44225E-04
rms(prec ) = 0.53155E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7489
8.8168 6.6050 4.1990 2.7169 2.4253 1.8609 1.8609 1.3989 1.1465 1.1465
1.0669 1.0669 1.1646 1.1646 1.0264 1.0264 0.8205 0.8205 0.3798 0.5711
0.5711 0.9414 0.9414 0.9063 0.9063 0.8752 0.7941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.57001506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16460318
PAW double counting = 18913.30432673 -18768.84003250
entropy T*S EENTRO = 0.03884125
eigenvalues EBANDS = -2133.28281633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50010879 eV
energy without entropy = -383.53895004 energy(sigma->0) = -383.51305588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6617194E-05 (-0.3322569E-07)
number of electron 183.9999995 magnetization
augmentation part 6.1502227 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13981.44327834
-Hartree energ DENC = -20338.57201378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16457200
PAW double counting = 18913.32268012 -18768.85838277
entropy T*S EENTRO = 0.03884150
eigenvalues EBANDS = -2133.28079641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50011541 eV
energy without entropy = -383.53895691 energy(sigma->0) = -383.51306258
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5825 2 -57.4074 3 -57.9652 4 -57.6722 5 -57.5794
6 -58.0274 7 -93.0581 8 -93.5182 9 -93.0196 10 -92.7390
11 -92.7207 12 -93.2070 13 -93.5802 14 -93.1766 15 -92.7605
16 -92.9272 17 -79.3687 18 -79.6730 19 -80.4121 20 -80.2386
21 -79.5017 22 -79.8820 23 -80.4866 24 -80.3105 25 -71.9105
26 -72.1660 27 -72.2057 28 -71.9587 29 -72.4661 30 -72.2190
31 -41.7015 32 -41.6050 33 -43.4169 34 -41.2116 35 -41.1691
36 -41.2727 37 -41.7568 38 -41.7920 39 -41.7258 40 -44.7621
41 -44.6960 42 -39.7035 43 -39.7107 44 -39.6349 45 -39.7199
46 -39.6747 47 -39.7915 48 -42.8547 49 -42.9121 50 -42.8928
51 -42.8981 52 -41.7950 53 -41.6969 54 -43.5313 55 -41.3947
56 -41.3224 57 -41.4638 58 -41.8240 59 -41.8601 60 -41.8059
61 -44.8265 62 -44.6980 63 -39.8705 64 -39.9073 65 -39.7816
66 -39.7201 67 -39.8421 68 -39.8677 69 -43.3122 70 -43.2414
71 -42.8656 72 -42.9784
E-fermi : -5.1294 XC(G=0): -1.0371 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0578 2.00000
2 -24.9948 2.00000
3 -24.5053 2.00000
4 -24.4474 2.00000
5 -24.1905 2.00000
6 -24.0337 2.00000
7 -23.6787 2.00000
8 -23.5053 2.00000
9 -20.7129 2.00000
10 -20.4542 2.00000
11 -20.3504 2.00000
12 -20.2724 2.00000
13 -19.5901 2.00000
14 -19.4625 2.00000
15 -17.3068 2.00000
16 -17.2204 2.00000
17 -16.8155 2.00000
18 -16.6974 2.00000
19 -16.4127 2.00000
20 -16.2729 2.00000
21 -13.7357 2.00000
22 -13.5778 2.00000
23 -13.3946 2.00000
24 -13.2008 2.00000
25 -12.8322 2.00000
26 -12.7515 2.00000
27 -12.5567 2.00000
28 -12.4963 2.00000
29 -12.2628 2.00000
30 -12.1084 2.00000
31 -11.7352 2.00000
32 -11.6673 2.00000
33 -11.5888 2.00000
34 -11.3303 2.00000
35 -11.3116 2.00000
36 -11.2676 2.00000
37 -10.6073 2.00000
38 -10.4801 2.00000
39 -10.2608 2.00000
40 -10.1619 2.00000
41 -10.0142 2.00000
42 -9.9195 2.00000
43 -9.8603 2.00000
44 -9.7779 2.00000
45 -9.6720 2.00000
46 -9.6433 2.00000
47 -9.5456 2.00000
48 -9.4830 2.00000
49 -9.4319 2.00000
50 -9.3633 2.00000
51 -9.3051 2.00000
52 -9.2145 2.00000
53 -9.1411 2.00000
54 -9.1094 2.00000
55 -9.0607 2.00000
56 -8.9190 2.00000
57 -8.8233 2.00000
58 -8.7010 2.00000
59 -8.6888 2.00000
60 -8.6058 2.00000
61 -8.4556 2.00000
62 -8.4212 2.00000
63 -8.2569 2.00000
64 -8.1568 2.00000
65 -8.1377 2.00000
66 -8.0538 2.00000
67 -7.9604 2.00000
68 -7.8988 2.00000
69 -7.8535 2.00000
70 -7.7823 2.00000
71 -7.5541 2.00000
72 -7.4453 2.00000
73 -7.4357 2.00000
74 -7.3362 2.00000
75 -7.2164 2.00000
76 -7.0664 2.00000
77 -7.0397 2.00000
78 -7.0272 2.00000
79 -6.8861 2.00000
80 -6.8099 2.00000
81 -6.7769 2.00000
82 -6.7143 2.00000
83 -6.7094 2.00000
84 -6.5501 2.00000
85 -6.1284 2.00000
86 -6.0723 2.00000
87 -5.9366 2.00000
88 -5.8503 2.00000
89 -5.5970 2.00463
90 -5.3450 2.06288
91 -5.3041 2.01309
92 -5.2693 1.91940
93 -0.8436 -0.00000
94 -0.7566 -0.00000
95 -0.4063 -0.00000
96 -0.3221 -0.00000
97 -0.1979 -0.00000
98 -0.1161 -0.00000
99 -0.0513 -0.00000
100 -0.0260 -0.00000
101 0.1561 -0.00000
102 0.2307 0.00000
103 0.2803 0.00000
104 0.3506 0.00000
105 0.3813 0.00000
106 0.4000 0.00000
107 0.5013 0.00000
108 0.5162 0.00000
109 0.5491 0.00000
110 0.6095 0.00000
111 0.6386 0.00000
112 0.6565 0.00000
113 0.6772 0.00000
114 0.7049 0.00000
115 0.7547 0.00000
116 0.7684 0.00000
117 0.8066 0.00000
118 0.8161 0.00000
119 0.8291 0.00000
120 0.8517 0.00000
121 0.9071 0.00000
122 0.9202 0.00000
123 0.9262 0.00000
124 1.0498 0.00000
125 1.0553 0.00000
126 1.0759 0.00000
127 1.0926 0.00000
128 1.1151 0.00000
129 1.1588 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.073 1.330 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.006 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 -0.000 -0.003 0.131 -0.002
-0.036 0.036 -0.006 -0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5021.61403 3714.21099 5245.60561 608.12222 -441.58998 1361.29423
Hartree 7018.16972 5841.40968 7478.99338 509.40733 -373.69099 1317.19108
E(xc) -723.83264 -724.05064 -723.84685 0.28724 -0.30370 -0.12153
Local -14031.60502-11544.10375-14691.69437 -1109.49464 794.20161 -2680.91658
n-local -65.55226 -63.15175 -64.92966 -0.17647 0.21094 -1.32298
augment 10.97702 10.23583 10.08649 -0.36120 1.43504 -0.01523
Kinetic 2746.41658 2742.15956 2721.16825 -7.69205 19.96304 4.54733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0498176 -10.5273292 -11.8544145 0.0924339 0.2259571 0.6563123
in kB -1.9670852 -1.8740720 -2.1103194 0.0164551 0.0402248 0.1168365
external PRESSURE = -1.9838255 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
-----------------------------------------------------------------------------------------------
0.938E+02 -.319E+02 -.106E+03 -.927E+02 0.306E+02 0.102E+03 -.122E+01 0.138E+01 0.327E+01 0.216E-04 -.124E-04 0.378E-04
0.539E+02 0.182E+03 0.257E+02 -.536E+02 -.179E+03 -.254E+02 -.368E+00 -.299E+01 -.334E+00 0.799E-04 -.685E-05 -.250E-04
0.151E+03 0.112E+03 0.244E+02 -.149E+03 -.109E+03 -.242E+02 -.168E+01 -.256E+01 -.282E+00 0.178E-04 0.147E-04 0.122E-04
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0.829E+02 -.544E+02 -.912E+02 -.800E+02 0.539E+02 0.900E+02 -.282E+01 0.505E+00 0.121E+01 -.201E-03 0.553E-04 -.116E-03
0.553E+02 -.148E+03 -.632E+02 -.531E+02 0.146E+03 0.619E+02 -.219E+01 0.168E+01 0.127E+01 -.696E-04 -.125E-03 0.480E-04
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0.793E+02 0.109E+03 -.978E+02 -.811E+02 -.110E+03 0.996E+02 0.159E+01 0.786E-01 -.227E+01 -.195E-03 0.668E-04 0.419E-03
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0.686E+02 -.565E+02 -.101E+03 -.755E+02 0.536E+02 0.118E+03 0.688E+01 0.292E+01 -.172E+02 0.328E-03 0.380E-04 -.150E-03
0.598E+02 -.110E+03 0.243E+03 -.259E+02 0.101E+03 -.241E+03 -.338E+02 0.912E+01 -.122E+01 0.393E-04 -.102E-03 0.205E-04
0.228E+03 -.228E+03 -.543E+02 -.212E+03 0.261E+03 0.464E+02 -.160E+02 -.334E+02 0.787E+01 0.558E-04 -.502E-04 0.108E-03
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0.430E+02 0.272E+02 -.720E+02 -.446E+02 -.299E+02 0.763E+02 0.163E+01 0.266E+01 -.423E+01 -.303E-05 0.344E-05 0.171E-04
0.793E+01 -.741E+02 -.421E+02 -.679E+01 0.789E+02 0.438E+02 -.113E+01 -.486E+01 -.174E+01 0.651E-05 -.901E-06 0.151E-04
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0.487E+02 0.579E+02 0.412E+02 -.526E+02 -.596E+02 -.445E+02 0.386E+01 0.167E+01 0.330E+01 0.112E-04 -.815E-05 -.126E-04
0.709E+02 0.140E+02 0.470E+02 -.747E+02 -.135E+02 -.507E+02 0.385E+01 -.579E+00 0.368E+01 0.178E-04 0.140E-05 0.993E-05
0.561E+02 0.404E+02 -.474E+02 -.584E+02 -.422E+02 0.518E+02 0.230E+01 0.178E+01 -.449E+01 0.102E-04 0.118E-04 0.259E-05
0.232E+01 0.677E+02 0.275E+02 0.914E+00 -.717E+02 -.292E+02 -.324E+01 0.394E+01 0.174E+01 0.189E-05 0.161E-04 0.487E-05
0.641E+02 -.609E+02 0.925E+02 -.688E+02 0.650E+02 -.982E+02 0.464E+01 -.409E+01 0.562E+01 -.964E-05 0.746E-06 -.263E-04
0.113E+03 0.932E+00 -.445E+02 -.120E+03 -.288E+01 0.478E+02 0.740E+01 0.193E+01 -.331E+01 0.527E-04 0.449E-05 0.334E-05
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0.714E+01 -.624E+02 -.272E+02 -.722E+01 0.649E+02 0.291E+02 0.702E-01 -.244E+01 -.190E+01 0.815E-04 -.141E-04 -.309E-04
-.154E+02 0.411E+02 -.830E+01 0.168E+02 -.433E+02 0.987E+01 -.147E+01 0.214E+01 -.158E+01 -.538E-04 0.110E-03 -.542E-04
-.780E+01 0.229E+02 0.555E+02 0.789E+01 -.237E+02 -.585E+02 -.978E-01 0.749E+00 0.298E+01 0.211E-04 0.922E-04 0.826E-04
0.250E+02 0.597E+02 -.119E+01 -.269E+02 -.618E+02 -.745E-01 0.193E+01 0.204E+01 0.127E+01 0.421E-04 0.508E-05 -.362E-04
-.181E+02 0.435E+02 -.311E+02 0.207E+02 -.450E+02 0.324E+02 -.250E+01 0.146E+01 -.123E+01 0.338E-04 0.316E-04 -.646E-04
0.855E+02 -.182E+02 -.252E+02 -.921E+02 0.203E+02 0.241E+02 0.671E+01 -.215E+01 0.120E+01 -.501E-04 0.396E-04 -.278E-04
-.183E+02 -.443E+02 -.782E+02 0.217E+02 0.487E+02 0.830E+02 -.330E+01 -.433E+01 -.475E+01 0.627E-04 0.679E-04 0.218E-04
-.446E+02 -.379E+02 0.673E+02 0.496E+02 0.401E+02 -.723E+02 -.492E+01 -.213E+01 0.488E+01 -.213E-03 -.710E-04 0.149E-03
-.219E+01 -.548E+02 -.592E+02 0.315E+01 0.580E+02 0.654E+02 -.954E+00 -.325E+01 -.627E+01 -.704E-04 -.116E-03 -.247E-03
-.205E+02 -.998E+01 -.856E+02 0.200E+02 0.101E+02 0.908E+02 0.514E+00 -.718E-01 -.524E+01 -.199E-04 0.759E-05 -.613E-05
-.931E+02 0.160E+02 -.703E+01 0.980E+02 -.178E+02 0.614E+01 -.488E+01 0.179E+01 0.891E+00 -.284E-04 0.813E-05 -.109E-04
-.367E+02 -.614E+02 0.749E+02 0.398E+02 0.682E+02 -.778E+02 -.311E+01 -.676E+01 0.297E+01 -.397E-04 -.378E-04 -.115E-04
0.153E+02 -.451E+01 -.808E+02 -.153E+02 0.361E+01 0.861E+02 0.529E-01 0.896E+00 -.530E+01 -.380E-04 0.204E-04 -.972E-05
0.443E+02 0.260E+02 0.560E+01 -.475E+02 -.298E+02 -.789E+01 0.319E+01 0.373E+01 0.230E+01 -.913E-04 0.311E-04 -.598E-04
0.420E+02 -.637E+02 -.909E+01 -.442E+02 0.685E+02 0.821E+01 0.219E+01 -.478E+01 0.890E+00 -.493E-04 -.205E-04 -.290E-04
0.114E+02 -.817E+02 0.140E+02 -.115E+02 0.866E+02 -.162E+02 0.168E+00 -.493E+01 0.215E+01 -.136E-04 -.712E-04 0.253E-04
0.431E+01 -.352E+02 -.734E+02 -.406E+01 0.358E+02 0.787E+02 -.245E+00 -.576E+00 -.532E+01 -.172E-04 -.282E-04 -.259E-05
0.625E+02 -.142E+02 -.647E+00 -.673E+02 0.119E+02 -.443E+00 0.476E+01 0.232E+01 0.108E+01 0.842E-05 -.214E-04 0.982E-05
-.362E+02 -.881E+02 0.871E+02 0.384E+02 0.944E+02 -.922E+02 -.215E+01 -.625E+01 0.509E+01 -.106E-04 -.387E-04 -.235E-04
-.373E+02 -.889E+02 -.716E+02 0.377E+02 0.946E+02 0.771E+02 -.383E+00 -.586E+01 -.567E+01 -.160E-04 -.585E-04 -.143E-04
-.458E+02 0.149E+02 0.510E+02 0.465E+02 -.150E+02 -.538E+02 -.701E+00 0.165E+00 0.295E+01 0.409E-04 0.625E-04 -.304E-04
-.707E+02 0.256E+02 -.191E+02 0.731E+02 -.264E+02 0.208E+02 -.245E+01 0.850E+00 -.169E+01 0.464E-04 0.215E-04 0.987E-05
0.380E+02 0.427E+02 -.469E+00 -.407E+02 -.440E+02 0.145E+01 0.263E+01 0.132E+01 -.969E+00 -.108E-03 0.223E-04 0.993E-05
0.735E+01 0.682E+00 0.517E+02 -.786E+01 0.101E+01 -.540E+02 0.527E+00 -.176E+01 0.245E+01 -.691E-04 0.838E-04 -.426E-04
0.388E+02 -.261E+01 -.268E+02 -.411E+02 0.462E+01 0.270E+02 0.237E+01 -.198E+01 -.194E+00 -.556E-04 0.379E-04 0.135E-04
0.185E+02 0.567E+02 -.247E+02 -.195E+02 -.594E+02 0.251E+02 0.107E+01 0.285E+01 -.361E+00 -.325E-04 -.106E-05 0.315E-04
-.263E+02 -.590E+02 -.559E+02 0.277E+02 0.668E+02 0.578E+02 -.123E+01 -.719E+01 -.183E+01 -.130E-04 -.153E-04 0.808E-05
-.754E+02 0.572E+02 -.459E+02 0.814E+02 -.616E+02 0.476E+02 -.578E+01 0.423E+01 -.164E+01 -.249E-04 0.326E-04 0.369E-05
-.693E+02 0.115E+02 0.643E+02 0.741E+02 -.101E+02 -.687E+02 -.502E+01 -.149E+01 0.465E+01 0.130E-03 0.697E-04 -.111E-03
-.340E+02 0.836E+02 -.323E+02 0.359E+02 -.891E+02 0.366E+02 -.191E+01 0.548E+01 -.426E+01 0.445E-04 -.108E-03 0.115E-03
-----------------------------------------------------------------------------------------------
0.382E+02 -.584E+02 -.331E+02 0.000E+00 0.568E-13 0.441E-12 -.382E+02 0.584E+02 0.331E+02 0.475E-03 0.219E-02 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16174 10.57836 4.64397 -0.054227 0.008418 -0.015843
7.70935 7.96445 3.92693 -0.025599 0.012835 -0.004756
3.80218 9.14985 3.17132 -0.005438 0.002879 -0.010709
19.66107 12.75640 7.53997 -0.024156 -0.122600 -0.018779
16.76416 11.58520 7.59143 0.039384 -0.021616 0.007813
18.14960 15.49305 7.53923 0.006813 0.009828 -0.000686
7.77212 9.82716 4.02046 0.133790 0.031981 0.063499
4.75271 10.74260 3.43680 0.006314 0.004936 -0.019962
10.51944 10.82439 5.16911 0.071847 -0.078647 -0.025762
13.19037 9.51935 5.16104 0.001858 0.013019 0.032800
10.95750 8.47556 7.03586 -0.031852 0.087502 -0.127626
18.47219 11.46762 6.84048 -0.058860 0.180317 -0.094259
19.57577 14.48535 6.86517 -0.045565 -0.006862 -0.085237
19.38550 8.41990 6.77728 -0.045288 -0.161046 -0.267615
17.43426 6.39494 5.71267 -0.116729 -0.152417 -0.398695
17.28642 7.29516 8.63918 -0.163143 -0.200245 -0.453982
8.15017 10.46670 2.54294 -0.044245 0.020215 -0.015780
8.97796 10.24129 5.07985 -0.080850 -0.021642 -0.051995
5.47478 11.25848 2.01458 0.056071 -0.049298 0.105708
3.69536 11.96203 3.85914 0.051094 0.012976 -0.024054
18.36323 11.63806 5.19503 0.046082 0.015815 0.067251
19.07512 9.97748 7.19056 0.007235 -0.024036 0.078097
19.44562 14.26249 5.20736 -0.023067 -0.047463 0.080098
20.99915 15.32069 7.08541 0.071602 0.200853 0.179330
11.56606 9.56517 5.79376 -0.042653 0.036802 -0.014825
10.07266 9.22549 8.31016 -0.135234 -0.025738 -0.042093
13.85509 11.11276 5.24260 -0.063644 -0.010368 0.160658
18.02359 7.36589 7.02947 0.144927 0.305223 0.577406
18.34443 7.68641 9.93007 -0.152767 -0.348452 -0.090533
18.45789 5.12699 5.13298 0.195625 0.161577 -0.240978
5.81143 10.01379 5.52522 0.008103 0.000933 0.009128
6.39653 11.59833 4.99787 0.008843 -0.007860 -0.003264
7.39160 10.88981 2.08787 0.021520 -0.022469 0.004388
7.54819 7.50151 4.91108 -0.002967 0.000421 0.022640
8.65914 7.58132 3.52641 0.025784 -0.015318 -0.008064
6.90688 7.63167 3.25186 -0.014705 -0.023692 -0.011388
3.01084 9.28009 2.41603 0.013501 -0.005806 0.015203
3.32901 8.79707 4.10153 0.004704 0.004383 -0.006586
4.47156 8.35038 2.81839 -0.008221 0.005630 0.003726
4.91661 11.72605 1.37624 -0.056280 0.046432 -0.064827
2.84296 11.70866 4.24146 -0.051837 -0.014510 0.022330
11.01936 11.23148 3.82319 -0.020092 -0.006919 0.041574
10.48029 11.99766 6.08926 -0.007653 0.002193 0.005999
13.91064 8.46706 5.94793 -0.003093 0.016934 -0.014527
13.24385 9.16304 3.71162 -0.002916 0.000980 -0.009763
10.01965 7.49329 6.42144 -0.007926 -0.020975 0.010013
12.14197 7.79591 7.61839 0.060503 -0.037943 0.043746
9.12090 9.54439 8.13375 0.057125 -0.025877 0.011550
10.53756 9.84552 8.96634 0.050273 0.054360 0.059044
14.55341 11.40526 4.56559 0.069850 0.024523 -0.050014
14.00308 11.56998 6.14257 0.000482 -0.049984 -0.118315
19.54532 12.78083 8.63652 0.012332 0.021808 0.026432
20.68390 12.38650 7.34332 -0.012680 0.010456 0.002163
18.75128 12.47309 4.85607 -0.024474 -0.027900 0.025127
16.76437 11.40593 8.67701 0.013249 0.003601 -0.003008
16.11624 10.82939 7.12250 -0.026489 -0.006102 0.011342
16.31956 12.57513 7.40597 -0.002339 0.001370 0.006263
18.12695 16.50038 7.09623 0.000531 0.009826 -0.006403
18.21461 15.60705 8.63243 0.006681 -0.000135 0.013162
17.18612 15.01219 7.31672 -0.020203 -0.015768 -0.007316
19.69650 15.00409 4.63629 0.015475 0.048929 -0.036227
21.01554 16.01391 7.76909 -0.001911 -0.158273 -0.160123
19.72960 8.31633 5.31826 -0.001269 0.023777 0.120999
20.56113 8.01032 7.59542 0.005423 -0.006369 0.036294
16.17460 5.76574 6.20617 0.003439 0.011319 0.008225
17.19002 7.25955 4.51349 0.021923 -0.065489 0.113905
16.15480 8.26123 8.73600 0.004394 0.032461 0.015813
16.78362 5.89589 8.81144 0.057271 0.076759 0.030936
18.51782 8.64676 10.16471 0.098447 0.555225 0.164536
19.14574 7.10895 10.14500 0.214103 -0.148151 0.069518
19.20358 5.34884 4.46504 -0.244163 -0.071476 0.220566
18.73810 4.36244 5.74058 0.015939 -0.056052 0.036714
-----------------------------------------------------------------------------------
total drift: -0.036985 -0.019983 0.018180
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5001154101 eV
energy without entropy= -383.5389569061 energy(sigma->0) = -383.51306258
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.492 0.013 2.177
2 0.672 1.506 0.017 2.196
3 0.671 1.503 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.505 0.017 2.194
7 0.667 0.959 0.332 1.957
8 0.672 0.957 0.317 1.946
9 0.677 0.959 0.265 1.901
10 0.678 0.983 0.238 1.899
11 0.680 0.982 0.235 1.897
12 0.666 0.959 0.334 1.959
13 0.672 0.960 0.319 1.951
14 0.673 0.964 0.274 1.911
15 0.678 0.983 0.240 1.901
16 0.679 0.978 0.234 1.892
17 1.244 2.949 0.010 4.203
18 1.236 2.969 0.005 4.210
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.980 0.005 4.219
23 1.242 2.953 0.010 4.204
24 1.245 2.942 0.010 4.197
25 0.974 2.192 0.006 3.172
26 0.964 2.236 0.014 3.213
27 0.964 2.235 0.014 3.212
28 0.974 2.195 0.006 3.176
29 0.963 2.252 0.014 3.228
30 0.964 2.229 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.160 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.164 0.004 0.000 0.169
70 0.163 0.004 0.000 0.167
71 0.159 0.004 0.000 0.163
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 695.377
User time (sec): 623.122
System time (sec): 72.255
Elapsed time (sec): 697.207
Maximum memory used (kb): 1308128.
Average memory used (kb): N/A
Minor page faults: 378870
Major page faults: 0
Voluntary context switches: 13104