iterations/neb0_image02_iter59_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 10:23:24
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 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.398 0.262- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.458 0.212- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.507- 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- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.616 0.574 0.456- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.652 0.724 0.457- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.581 0.320 0.380- 66 1.48 65 1.49 30 1.73 28 1.75
16 0.576 0.364 0.576- 68 1.49 67 1.50 29 1.70 28 1.77
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.338- 9 1.65 7 1.65
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.65 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.67
24 0.700 0.766 0.472- 62 0.97 13 1.67
25 0.386 0.479 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 1.73
27 0.462 0.555 0.349- 50 1.01 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77
29 0.611 0.384 0.661- 69 1.03 70 1.04 16 1.70
30 0.615 0.256 0.342- 72 1.01 71 1.02 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 0.545 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 0.396- 10 1.49
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 1.49
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 1.01
51 0.467 0.578 0.409- 27 1.02
52 0.652 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.10
54 0.625 0.623 0.324- 21 0.98
55 0.559 0.571 0.579- 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 0.781 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.49
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.289 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.48
67 0.538 0.413 0.583- 16 1.50
68 0.560 0.295 0.588- 16 1.49
69 0.617 0.433 0.678- 29 1.03
70 0.639 0.355 0.677- 29 1.04
71 0.640 0.267 0.298- 30 1.02
72 0.625 0.218 0.382- 30 1.01
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)
0.205369310 0.528998370 0.309324860
0.256926860 0.398236560 0.261997500
0.126708930 0.457506840 0.211506950
0.655397210 0.637635710 0.502552060
0.558969270 0.579252160 0.506564540
0.604919650 0.774754620 0.502648840
0.259279180 0.491450200 0.268227300
0.158386900 0.537063290 0.229060310
0.350739290 0.541133210 0.344661990
0.439649450 0.475816620 0.344071400
0.365320270 0.423992960 0.468671310
0.615736080 0.573601980 0.456176460
0.652486070 0.724286700 0.457488300
0.646337330 0.420900250 0.451652020
0.580973520 0.319877490 0.380047340
0.576307870 0.364412350 0.575746670
0.271612330 0.522843190 0.169362620
0.299372090 0.512112230 0.338469720
0.182361930 0.562760560 0.134130610
0.123213040 0.598062590 0.257666120
0.611829860 0.582093870 0.346835850
0.636057710 0.498981900 0.479394400
0.648180300 0.713177810 0.347244280
0.700015070 0.766365470 0.472018440
0.385541170 0.478591410 0.386364770
0.335742040 0.461097300 0.554261770
0.461793390 0.555358970 0.349126210
0.601003270 0.368494170 0.468774600
0.611174090 0.384202800 0.660982960
0.615160200 0.256084970 0.341724060
0.193729280 0.500911660 0.368234440
0.213262730 0.579926180 0.333115820
0.246477030 0.544529080 0.139105700
0.251521230 0.374830720 0.327495600
0.288608070 0.379053390 0.235231650
0.230182020 0.381659880 0.216828680
0.100413550 0.464101680 0.161110770
0.110864550 0.439855390 0.273405040
0.148970130 0.417515250 0.187948960
0.163743440 0.586365890 0.091813740
0.094771240 0.585300900 0.282973820
0.367332350 0.561645100 0.255416730
0.349371810 0.599876770 0.405975540
0.463623020 0.423274630 0.396132250
0.441463950 0.457973730 0.247440070
0.334130810 0.374712590 0.428035590
0.404936850 0.389660430 0.507990040
0.304035050 0.477075530 0.542005870
0.351098030 0.492462160 0.597850800
0.485169010 0.570174450 0.304426400
0.466586010 0.578447590 0.408945600
0.651533870 0.639021410 0.575676490
0.689593740 0.619681000 0.489346230
0.624947910 0.623425310 0.323781600
0.558682900 0.570508940 0.578997560
0.537497370 0.541265050 0.475250160
0.543993390 0.628627760 0.493840780
0.604246020 0.825166040 0.473073690
0.607120180 0.780536850 0.575586930
0.572759260 0.750685570 0.487888380
0.656576860 0.750114120 0.309017410
0.700467000 0.800790220 0.517902300
0.657570110 0.415857650 0.355003640
0.685400840 0.400669120 0.506444510
0.539210970 0.288533080 0.413919470
0.573121060 0.362930100 0.301209850
0.538350900 0.412836650 0.582780250
0.559527490 0.294675970 0.587500210
0.617167820 0.433230540 0.677898380
0.638608430 0.354880490 0.676759340
0.639940090 0.267254630 0.297685600
0.624507880 0.218112820 0.382008200
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)
0.20536931 0.52899837 0.30932486
0.25692686 0.39823656 0.26199750
0.12670893 0.45750684 0.21150695
0.65539721 0.63763571 0.50255206
0.55896927 0.57925216 0.50656454
0.60491965 0.77475462 0.50264884
0.25927918 0.49145020 0.26822730
0.15838690 0.53706329 0.22906031
0.35073929 0.54113321 0.34466199
0.43964945 0.47581662 0.34407140
0.36532027 0.42399296 0.46867131
0.61573608 0.57360198 0.45617646
0.65248607 0.72428670 0.45748830
0.64633733 0.42090025 0.45165202
0.58097352 0.31987749 0.38004734
0.57630787 0.36441235 0.57574667
0.27161233 0.52284319 0.16936262
0.29937209 0.51211223 0.33846972
0.18236193 0.56276056 0.13413061
0.12321304 0.59806259 0.25766612
0.61182986 0.58209387 0.34683585
0.63605771 0.49898190 0.47939440
0.64818030 0.71317781 0.34724428
0.70001507 0.76636547 0.47201844
0.38554117 0.47859141 0.38636477
0.33574204 0.46109730 0.55426177
0.46179339 0.55535897 0.34912621
0.60100327 0.36849417 0.46877460
0.61117409 0.38420280 0.66098296
0.61516020 0.25608497 0.34172406
0.19372928 0.50091166 0.36823444
0.21326273 0.57992618 0.33311582
0.24647703 0.54452908 0.13910570
0.25152123 0.37483072 0.32749560
0.28860807 0.37905339 0.23523165
0.23018202 0.38165988 0.21682868
0.10041355 0.46410168 0.16111077
0.11086455 0.43985539 0.27340504
0.14897013 0.41751525 0.18794896
0.16374344 0.58636589 0.09181374
0.09477124 0.58530090 0.28297382
0.36733235 0.56164510 0.25541673
0.34937181 0.59987677 0.40597554
0.46362302 0.42327463 0.39613225
0.44146395 0.45797373 0.24744007
0.33413081 0.37471259 0.42803559
0.40493685 0.38966043 0.50799004
0.30403505 0.47707553 0.54200587
0.35109803 0.49246216 0.59785080
0.48516901 0.57017445 0.30442640
0.46658601 0.57844759 0.40894560
0.65153387 0.63902141 0.57567649
0.68959374 0.61968100 0.48934623
0.62494791 0.62342531 0.32378160
0.55868290 0.57050894 0.57899756
0.53749737 0.54126505 0.47525016
0.54399339 0.62862776 0.49384078
0.60424602 0.82516604 0.47307369
0.60712018 0.78053685 0.57558693
0.57275926 0.75068557 0.48788838
0.65657686 0.75011412 0.30901741
0.70046700 0.80079022 0.51790230
0.65757011 0.41585765 0.35500364
0.68540084 0.40066912 0.50644451
0.53921097 0.28853308 0.41391947
0.57312106 0.36293010 0.30120985
0.53835090 0.41283665 0.58278025
0.55952749 0.29467597 0.58750021
0.61716782 0.43323054 0.67789838
0.63860843 0.35488049 0.67675934
0.63994009 0.26725463 0.29768560
0.62450788 0.21811282 0.38200820
position of ions in cartesian coordinates (Angst):
6.16107930 10.57996740 4.63987290
7.70780580 7.96473120 3.92996250
3.80126790 9.15013680 3.17260425
19.66191630 12.75271420 7.53828090
16.76907810 11.58504320 7.59846810
18.14758950 15.49509240 7.53973260
7.77837540 9.82900400 4.02340950
4.75160700 10.74126580 3.43590465
10.52217870 10.82266420 5.16992985
13.18948350 9.51633240 5.16107100
10.95960810 8.47985920 7.03006965
18.47208240 11.47203960 6.84264690
19.57458210 14.48573400 6.86232450
19.39011990 8.41800500 6.77478030
17.42920560 6.39754980 5.70071010
17.28923610 7.28824700 8.63620005
8.14836990 10.45686380 2.54043930
8.98116270 10.24224460 5.07704580
5.47085790 11.25521120 2.01195915
3.69639120 11.96125180 3.86499180
18.35489580 11.64187740 5.20253775
19.08173130 9.97963800 7.19091600
19.44540900 14.26355620 5.20866420
21.00045210 15.32730940 7.08027660
11.56623510 9.57182820 5.79547155
10.07226120 9.22194600 8.31392655
13.85380170 11.10717940 5.23689315
18.03009810 7.36988340 7.03161900
18.33522270 7.68405600 9.91474440
18.45480600 5.12169940 5.12586090
5.81187840 10.01823320 5.52351660
6.39788190 11.59852360 4.99673730
7.39431090 10.89058160 2.08658550
7.54563690 7.49661440 4.91243400
8.65824210 7.58106780 3.52847475
6.90546060 7.63319760 3.25243020
3.01240650 9.28203360 2.41666155
3.32593650 8.79710780 4.10107560
4.46910390 8.35030500 2.81923440
4.91230320 11.72731780 1.37720610
2.84313720 11.70601800 4.24460730
11.01997050 11.23290200 3.83125095
10.48115430 11.99753540 6.08963310
13.90869060 8.46549260 5.94198375
13.24391850 9.15947460 3.71160105
10.02392430 7.49425180 6.42053385
12.14810550 7.79320860 7.61985060
9.12105150 9.54151060 8.13008805
10.53294090 9.84924320 8.96776200
14.55507030 11.40348900 4.56639600
13.99758030 11.56895180 6.13418400
19.54601610 12.78042820 8.63514735
20.68781220 12.39362000 7.34019345
18.74843730 12.46850620 4.85672400
16.76048700 11.41017880 8.68496340
16.12492110 10.82530100 7.12875240
16.31980170 12.57255520 7.40761170
18.12738060 16.50332080 7.09610535
18.21360540 15.61073700 8.63380395
17.18277780 15.01371140 7.31832570
19.69730580 15.00228240 4.63526115
21.01401000 16.01580440 7.76853450
19.72710330 8.31715300 5.32505460
20.56202520 8.01338240 7.59666765
16.17632910 5.77066160 6.20879205
17.19363180 7.25860200 4.51814775
16.15052700 8.25673300 8.74170375
16.78582470 5.89351940 8.81250315
18.51503460 8.66461080 10.16847570
19.15825290 7.09760980 10.15139010
19.19820270 5.34509260 4.46528400
18.73523640 4.36225640 5.73012300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
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) : 0.1447462E+04 (-0.4419233E+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 = 13980.17094488
-Hartree energ DENC = -19499.13062625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72684783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00739000
eigenvalues EBANDS = -1103.16262633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.46188231 eV
energy without entropy = 1447.45449231 energy(sigma->0) = 1447.45941897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223588E+04 (-0.1146562E+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 = 13980.17094488
-Hartree energ DENC = -19499.13062625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72684783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05357453
eigenvalues EBANDS = -2326.79725926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.87343390 eV
energy without entropy = 223.81985937 energy(sigma->0) = 223.85557573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5869694E+03 (-0.5838450E+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 = 13980.17094488
-Hartree energ DENC = -19499.13062625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72684783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03436610
eigenvalues EBANDS = -2913.74741683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09593209 eV
energy without entropy = -363.13029819 energy(sigma->0) = -363.10738746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7033215E+02 (-0.7008570E+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 = 13980.17094488
-Hartree energ DENC = -19499.13062625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72684783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03858871
eigenvalues EBANDS = -2984.08378509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42807774 eV
energy without entropy = -433.46666645 energy(sigma->0) = -433.44094065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1571652E+01 (-0.1569172E+01)
number of electron 183.9999991 magnetization
augmentation part 8.2831447 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42591E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -19499.13062625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72684783
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03870388
eigenvalues EBANDS = -2985.65555202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99972951 eV
energy without entropy = -435.03843338 energy(sigma->0) = -435.01263080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592881E+02 (-0.1480400E+02)
number of electron 183.9999998 magnetization
augmentation part 6.3890983 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -19927.97819330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03197321
PAW double counting = 10128.24972833 -9982.76028940
entropy T*S EENTRO = 0.04898512
eigenvalues EBANDS = -2531.07577515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07092073 eV
energy without entropy = -389.11990585 energy(sigma->0) = -389.08724910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3471679E+01 (-0.1353666E+01)
number of electron 184.0000001 magnetization
augmentation part 6.0980871 magnetization
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10387E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20070.77079618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.23874059
PAW double counting = 15028.07689180 -14883.30902402
entropy T*S EENTRO = 0.02651436
eigenvalues EBANDS = -2392.27421862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59924158 eV
energy without entropy = -385.62575594 energy(sigma->0) = -385.60807970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1481300E+01 (-0.2057987E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1931079 magnetization
Broyden mixing:
rms(total) = 0.43079E+00 rms(broyden)= 0.43073E+00
rms(prec ) = 0.45020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2793 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20144.09538766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23614541
PAW double counting = 17250.53555506 -17105.97651711
entropy T*S EENTRO = 0.04052862
eigenvalues EBANDS = -2321.27091613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11794134 eV
energy without entropy = -384.15846996 energy(sigma->0) = -384.13145088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5394636E+00 (-0.1595080E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1656243 magnetization
Broyden mixing:
rms(total) = 0.13730E+00 rms(broyden)= 0.13713E+00
rms(prec ) = 0.15610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
2.2859 1.1032 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20227.13697181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44888435
PAW double counting = 18942.48801904 -18798.23482843
entropy T*S EENTRO = 0.02592277
eigenvalues EBANDS = -2241.58215417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57847777 eV
energy without entropy = -383.60440054 energy(sigma->0) = -383.58711869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5990247E-01 (-0.3966324E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1588887 magnetization
Broyden mixing:
rms(total) = 0.10450E+00 rms(broyden)= 0.10431E+00
rms(prec ) = 0.12143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
2.3131 1.0830 1.0378 0.7637 0.7637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20242.98647455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84136741
PAW double counting = 18990.91126393 -18846.62667372
entropy T*S EENTRO = 0.03114382
eigenvalues EBANDS = -2226.10185265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51857530 eV
energy without entropy = -383.54971911 energy(sigma->0) = -383.52895657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3321676E-01 (-0.1867655E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1540086 magnetization
Broyden mixing:
rms(total) = 0.95005E-01 rms(broyden)= 0.94828E-01
rms(prec ) = 0.11238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.2606 1.1118 1.1118 1.3072 0.9250 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20252.27723214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.06262362
PAW double counting = 19023.19317757 -18878.88729956
entropy T*S EENTRO = 0.04171375
eigenvalues EBANDS = -2217.03099224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48535854 eV
energy without entropy = -383.52707228 energy(sigma->0) = -383.49926312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1402632E-01 (-0.2549293E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1563463 magnetization
Broyden mixing:
rms(total) = 0.91040E-01 rms(broyden)= 0.90795E-01
rms(prec ) = 0.10410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.1293 1.7913 1.0604 1.0604 0.7497 0.7497 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20267.55769510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30176027
PAW double counting = 19011.87885478 -18867.51620343
entropy T*S EENTRO = 0.03933261
eigenvalues EBANDS = -2202.03003181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47133221 eV
energy without entropy = -383.51066482 energy(sigma->0) = -383.48444308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1900831E-01 (-0.1522067E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1522376 magnetization
Broyden mixing:
rms(total) = 0.70369E-01 rms(broyden)= 0.70104E-01
rms(prec ) = 0.83280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.1074 2.1074 1.0767 1.0767 0.7950 0.7950 0.4242 0.4242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20276.50410627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46344201
PAW double counting = 19001.87642961 -18857.49316656
entropy T*S EENTRO = 0.04295569
eigenvalues EBANDS = -2193.25052886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45232390 eV
energy without entropy = -383.49527959 energy(sigma->0) = -383.46664247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1238636E-01 (-0.7025848E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1511206 magnetization
Broyden mixing:
rms(total) = 0.52013E-01 rms(broyden)= 0.51883E-01
rms(prec ) = 0.62410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
2.5043 2.5043 0.9506 0.9506 1.0851 1.0851 0.8016 0.4002 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20287.59706331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64381772
PAW double counting = 18993.77471639 -18849.36576569
entropy T*S EENTRO = 0.04165420
eigenvalues EBANDS = -2182.34994732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43993755 eV
energy without entropy = -383.48159175 energy(sigma->0) = -383.45382228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4186082E-02 (-0.2524289E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1484334 magnetization
Broyden mixing:
rms(total) = 0.38226E-01 rms(broyden)= 0.38008E-01
rms(prec ) = 0.45753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
2.7134 2.7134 1.1207 1.1207 1.0168 0.9011 0.9011 0.4638 0.4638 0.4217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20304.37096924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88983659
PAW double counting = 18974.07149121 -18829.62867942
entropy T*S EENTRO = 0.04055409
eigenvalues EBANDS = -2165.85063517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43575146 eV
energy without entropy = -383.47630555 energy(sigma->0) = -383.44926949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2306960E-02 (-0.1800079E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1483084 magnetization
Broyden mixing:
rms(total) = 0.21661E-01 rms(broyden)= 0.21598E-01
rms(prec ) = 0.27299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
3.2658 2.5324 0.9294 0.9294 1.0946 1.0946 1.0139 0.7006 0.7006 0.4223
0.4223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20312.15290888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98542783
PAW double counting = 18962.31250878 -18817.85969319
entropy T*S EENTRO = 0.04030870
eigenvalues EBANDS = -2158.17635213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43805842 eV
energy without entropy = -383.47836712 energy(sigma->0) = -383.45149466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6547077E-02 (-0.3272040E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1467967 magnetization
Broyden mixing:
rms(total) = 0.16660E-01 rms(broyden)= 0.16649E-01
rms(prec ) = 0.21125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
3.7317 2.4754 1.2255 1.2058 1.2058 0.9851 0.9851 0.9063 0.9063 0.4789
0.4789 0.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20319.45264158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05613625
PAW double counting = 18948.29980485 -18803.84037194
entropy T*S EENTRO = 0.04033763
eigenvalues EBANDS = -2150.96052119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44460550 eV
energy without entropy = -383.48494313 energy(sigma->0) = -383.45805138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1072249E-01 (-0.2707105E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1463461 magnetization
Broyden mixing:
rms(total) = 0.70543E-02 rms(broyden)= 0.70028E-02
rms(prec ) = 0.10407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
4.5439 2.4053 2.4053 0.9431 0.9431 1.1952 1.0049 1.0049 0.9970 0.9970
0.4793 0.4793 0.4070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20326.98884887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10849712
PAW double counting = 18937.66431097 -18793.20269198
entropy T*S EENTRO = 0.04038951
eigenvalues EBANDS = -2143.48963522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45532799 eV
energy without entropy = -383.49571750 energy(sigma->0) = -383.46879116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1312408E-01 (-0.2087507E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1465426 magnetization
Broyden mixing:
rms(total) = 0.59103E-02 rms(broyden)= 0.59072E-02
rms(prec ) = 0.72592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
5.5269 2.6929 2.3720 1.1902 1.1902 1.1768 0.9824 0.9824 0.9862 0.9862
0.7941 0.4814 0.4814 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20333.69849020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13086451
PAW double counting = 18930.86305973 -18786.40031117
entropy T*S EENTRO = 0.04049377
eigenvalues EBANDS = -2136.81671918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46845207 eV
energy without entropy = -383.50894584 energy(sigma->0) = -383.48195000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6515116E-02 (-0.8894244E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1465133 magnetization
Broyden mixing:
rms(total) = 0.63007E-02 rms(broyden)= 0.62900E-02
rms(prec ) = 0.70739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
5.7593 2.7171 2.4839 1.1662 1.1434 1.1434 1.0539 1.0539 0.9534 0.9534
0.7380 0.7380 0.4771 0.4771 0.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20335.99851983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13472302
PAW double counting = 18931.18940625 -18786.72578552
entropy T*S EENTRO = 0.04047807
eigenvalues EBANDS = -2134.52791965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47496719 eV
energy without entropy = -383.51544526 energy(sigma->0) = -383.48845988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2758989E-02 (-0.1140509E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1462745 magnetization
Broyden mixing:
rms(total) = 0.57725E-02 rms(broyden)= 0.57716E-02
rms(prec ) = 0.64676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
6.4804 3.1694 2.4243 1.7990 1.2771 1.2771 0.9960 0.9960 0.9326 0.9326
0.9959 0.9959 0.8189 0.4801 0.4801 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20336.48613808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13382205
PAW double counting = 18935.56566655 -18791.10246610
entropy T*S EENTRO = 0.04043231
eigenvalues EBANDS = -2134.04169337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47772618 eV
energy without entropy = -383.51815849 energy(sigma->0) = -383.49120362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6472587E-02 (-0.5624846E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1464295 magnetization
Broyden mixing:
rms(total) = 0.26042E-02 rms(broyden)= 0.25907E-02
rms(prec ) = 0.30070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
7.1413 3.4132 2.3647 2.3647 1.1631 1.1631 0.9663 0.9663 1.0721 1.0721
0.8858 0.8858 0.9376 0.8147 0.4799 0.4799 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.39128810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12314307
PAW double counting = 18944.23517821 -18799.77079474
entropy T*S EENTRO = 0.04034165
eigenvalues EBANDS = -2133.13342932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48419877 eV
energy without entropy = -383.52454041 energy(sigma->0) = -383.49764598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1619550E-02 (-0.9106571E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1462707 magnetization
Broyden mixing:
rms(total) = 0.28086E-02 rms(broyden)= 0.28025E-02
rms(prec ) = 0.30575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
7.2397 3.2873 2.2914 2.2914 1.2567 1.2567 1.1381 1.1381 0.9802 0.9802
0.9033 0.9033 0.8644 0.7998 0.7998 0.4798 0.4798 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.66542362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12209896
PAW double counting = 18945.03670125 -18800.57211960
entropy T*S EENTRO = 0.04034604
eigenvalues EBANDS = -2132.86007181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48581832 eV
energy without entropy = -383.52616436 energy(sigma->0) = -383.49926700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3889801E-03 (-0.2910253E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1461544 magnetization
Broyden mixing:
rms(total) = 0.17996E-02 rms(broyden)= 0.17949E-02
rms(prec ) = 0.20519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
7.4298 3.4918 2.1054 1.9094 1.9094 0.9501 0.9501 1.1949 1.1949 0.9296
0.9296 1.0478 1.0478 0.9344 0.9344 0.8101 0.4798 0.4798 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.69894732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12144805
PAW double counting = 18943.24730866 -18798.78257927
entropy T*S EENTRO = 0.04035000
eigenvalues EBANDS = -2132.82643788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48620730 eV
energy without entropy = -383.52655729 energy(sigma->0) = -383.49965730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1023252E-02 (-0.3126961E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1461565 magnetization
Broyden mixing:
rms(total) = 0.76968E-03 rms(broyden)= 0.76833E-03
rms(prec ) = 0.96876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
7.9547 4.3247 2.5090 2.5090 1.5840 1.4969 0.9662 0.9662 0.9261 0.9261
1.1082 1.0212 1.0212 1.0294 1.0294 0.8460 0.8460 0.4798 0.4798 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.77629660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11976435
PAW double counting = 18943.03068527 -18798.56614484
entropy T*S EENTRO = 0.04034992
eigenvalues EBANDS = -2132.74823912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48723055 eV
energy without entropy = -383.52758047 energy(sigma->0) = -383.50068052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1069974E-02 (-0.6054162E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1461895 magnetization
Broyden mixing:
rms(total) = 0.44774E-03 rms(broyden)= 0.44652E-03
rms(prec ) = 0.53790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
8.0779 4.7624 2.5095 2.5095 1.6956 1.6956 0.9408 0.9408 1.1868 1.1631
1.1631 0.9400 0.9400 1.0079 1.0079 0.8511 0.8511 0.8347 0.4798 0.4798
0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.85828517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11747273
PAW double counting = 18942.91707252 -18798.45246609
entropy T*S EENTRO = 0.04034721
eigenvalues EBANDS = -2132.66509219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48830052 eV
energy without entropy = -383.52864773 energy(sigma->0) = -383.50174959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2002965E-03 (-0.4331531E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1461521 magnetization
Broyden mixing:
rms(total) = 0.29162E-03 rms(broyden)= 0.29150E-03
rms(prec ) = 0.36616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
8.4349 5.1688 2.7115 2.7115 1.9374 1.9374 1.2546 1.2546 0.9598 0.9598
1.0317 1.0317 0.9311 0.9311 0.4075 0.4798 0.4798 0.9297 0.9297 0.9620
0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.87775936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11739815
PAW double counting = 18943.15180211 -18798.68736650
entropy T*S EENTRO = 0.04033255
eigenvalues EBANDS = -2132.64555824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48850082 eV
energy without entropy = -383.52883337 energy(sigma->0) = -383.50194500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2158730E-03 (-0.8888259E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1461276 magnetization
Broyden mixing:
rms(total) = 0.39474E-03 rms(broyden)= 0.39421E-03
rms(prec ) = 0.43997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
8.4571 5.3853 2.8401 2.5644 1.6874 1.6874 1.3998 1.3998 0.9511 0.9511
1.0653 1.0653 0.9334 0.9334 1.0897 1.0897 0.4075 0.4798 0.4798 0.8921
0.8921 0.8260 0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.91044360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11745747
PAW double counting = 18942.29786201 -18797.83340715
entropy T*S EENTRO = 0.04032009
eigenvalues EBANDS = -2132.61315598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48871669 eV
energy without entropy = -383.52903678 energy(sigma->0) = -383.50215672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3367668E-04 (-0.1593162E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1461277 magnetization
Broyden mixing:
rms(total) = 0.29976E-03 rms(broyden)= 0.29931E-03
rms(prec ) = 0.33228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
8.4464 5.5153 2.7126 2.7126 2.1418 2.1418 1.4628 1.4628 0.9569 0.9569
0.9357 0.9357 1.0577 1.0577 0.4075 0.4798 0.4798 1.0788 1.0398 1.0398
0.9023 0.9023 0.8230 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.91511618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11751652
PAW double counting = 18942.25554033 -18797.79110868
entropy T*S EENTRO = 0.04032272
eigenvalues EBANDS = -2132.60855556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48875037 eV
energy without entropy = -383.52907309 energy(sigma->0) = -383.50219128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6509033E-04 (-0.2878737E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1461490 magnetization
Broyden mixing:
rms(total) = 0.28381E-03 rms(broyden)= 0.28290E-03
rms(prec ) = 0.31099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6971
8.6447 5.9641 3.3923 2.5556 2.0527 2.0527 1.3455 1.3455 1.1750 1.1750
0.9686 0.9686 0.9278 0.9278 0.4075 0.4798 0.4798 1.0383 1.0383 1.0275
1.0275 0.8894 0.8894 0.8265 0.8265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.92205518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11737252
PAW double counting = 18942.21795704 -18797.75352025
entropy T*S EENTRO = 0.04031697
eigenvalues EBANDS = -2132.60153704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48881546 eV
energy without entropy = -383.52913243 energy(sigma->0) = -383.50225445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1898858E-04 (-0.9512812E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1461505 magnetization
Broyden mixing:
rms(total) = 0.14609E-03 rms(broyden)= 0.14591E-03
rms(prec ) = 0.15950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6990
8.6743 6.1100 3.6094 2.4286 2.4286 1.8114 1.8114 1.1625 1.1625 0.9603
0.9603 1.3058 0.9332 0.9332 1.0226 1.0226 0.4075 0.4798 0.4798 1.0593
1.0593 0.9383 0.9383 0.8367 0.8186 0.8186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.92816310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11739066
PAW double counting = 18942.16645611 -18797.70200861
entropy T*S EENTRO = 0.04030969
eigenvalues EBANDS = -2132.59546968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48883445 eV
energy without entropy = -383.52914414 energy(sigma->0) = -383.50227101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1178397E-04 (-0.5967370E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1461569 magnetization
Broyden mixing:
rms(total) = 0.63113E-04 rms(broyden)= 0.62927E-04
rms(prec ) = 0.74189E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7314
8.7624 6.5171 4.0019 2.4100 2.4100 2.0670 2.0670 1.1609 1.1609 1.3190
1.3190 0.9616 0.9616 1.0424 1.0424 0.9325 0.9325 0.4075 0.4798 0.4798
0.9870 0.9870 0.9302 0.9302 0.8459 0.8158 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.92992844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11738101
PAW double counting = 18942.23557347 -18797.77110794
entropy T*S EENTRO = 0.04030439
eigenvalues EBANDS = -2132.59371920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48884623 eV
energy without entropy = -383.52915062 energy(sigma->0) = -383.50228103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1192733E-04 (-0.3835214E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1461556 magnetization
Broyden mixing:
rms(total) = 0.64914E-04 rms(broyden)= 0.64822E-04
rms(prec ) = 0.73179E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7577
8.8892 6.7656 4.3855 2.5713 2.2856 2.2856 2.1065 1.1655 1.1655 1.3678
1.3678 0.9602 0.9602 1.2414 0.9327 0.9327 1.0561 1.0561 0.4075 0.4798
0.4798 0.9928 0.9928 0.8948 0.8819 0.8819 0.8539 0.8539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.93379049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11741773
PAW double counting = 18942.34154297 -18797.87707858
entropy T*S EENTRO = 0.04029960
eigenvalues EBANDS = -2132.58989986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48885816 eV
energy without entropy = -383.52915776 energy(sigma->0) = -383.50229136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7196173E-05 (-0.2520531E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1461556 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.17094488
-Hartree energ DENC = -20337.93687408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11742994
PAW double counting = 18942.37378928 -18797.90933021
entropy T*S EENTRO = 0.04029401
eigenvalues EBANDS = -2132.58682476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48886536 eV
energy without entropy = -383.52915936 energy(sigma->0) = -383.50229669
--------------------------------------------------------------------------------------------------------
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 -57.5604 2 -57.3935 3 -57.9528 4 -57.6667 5 -57.5736
6 -58.0318 7 -93.0484 8 -93.5007 9 -93.0203 10 -92.7515
11 -92.7400 12 -93.1823 13 -93.5882 14 -93.1348 15 -92.8079
16 -92.8722 17 -79.3655 18 -79.7124 19 -80.3999 20 -80.2237
21 -79.5250 22 -79.8110 23 -80.5058 24 -80.2929 25 -71.9427
26 -72.1702 27 -72.2142 28 -71.9323 29 -72.4565 30 -72.2585
31 -41.6792 32 -41.5847 33 -43.4101 34 -41.1877 35 -41.1454
36 -41.2472 37 -41.7580 38 -41.7872 39 -41.7205 40 -44.7507
41 -44.6803 42 -39.7341 43 -39.6982 44 -39.6736 45 -39.7197
46 -39.6916 47 -39.7446 48 -42.8415 49 -42.9000 50 -42.9150
51 -42.9129 52 -41.7875 53 -41.6961 54 -43.5867 55 -41.3860
56 -41.3125 57 -41.4543 58 -41.8133 59 -41.8484 60 -41.7954
61 -44.8503 62 -44.6816 63 -39.9227 64 -39.8892 65 -39.8354
66 -39.8769 67 -39.7507 68 -39.8607 69 -43.0461 70 -42.9645
71 -42.9570 72 -43.0713
E-fermi : -5.1481 XC(G=0): -1.0370 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0704 2.00000
2 -24.9805 2.00000
3 -24.4952 2.00000
4 -24.4336 2.00000
5 -24.1690 2.00000
6 -24.0590 2.00000
7 -23.6588 2.00000
8 -23.5298 2.00000
9 -20.5767 2.00000
10 -20.4774 2.00000
11 -20.3829 2.00000
12 -20.2749 2.00000
13 -19.5432 2.00000
14 -19.5130 2.00000
15 -17.2967 2.00000
16 -17.2107 2.00000
17 -16.8095 2.00000
18 -16.6820 2.00000
19 -16.4078 2.00000
20 -16.2511 2.00000
21 -13.7167 2.00000
22 -13.5758 2.00000
23 -13.3761 2.00000
24 -13.2233 2.00000
25 -12.8124 2.00000
26 -12.7691 2.00000
27 -12.5555 2.00000
28 -12.4827 2.00000
29 -12.2916 2.00000
30 -12.1287 2.00000
31 -11.7556 2.00000
32 -11.6033 2.00000
33 -11.4547 2.00000
34 -11.3879 2.00000
35 -11.3104 2.00000
36 -11.2542 2.00000
37 -10.6002 2.00000
38 -10.4943 2.00000
39 -10.2490 2.00000
40 -10.1531 2.00000
41 -10.0145 2.00000
42 -9.9080 2.00000
43 -9.8510 2.00000
44 -9.7720 2.00000
45 -9.6661 2.00000
46 -9.6328 2.00000
47 -9.5364 2.00000
48 -9.4858 2.00000
49 -9.4504 2.00000
50 -9.3532 2.00000
51 -9.2975 2.00000
52 -9.2109 2.00000
53 -9.1331 2.00000
54 -9.0989 2.00000
55 -9.0496 2.00000
56 -8.9174 2.00000
57 -8.8073 2.00000
58 -8.6988 2.00000
59 -8.6635 2.00000
60 -8.6132 2.00000
61 -8.4720 2.00000
62 -8.4354 2.00000
63 -8.2595 2.00000
64 -8.1759 2.00000
65 -8.1143 2.00000
66 -8.0514 2.00000
67 -7.9305 2.00000
68 -7.9001 2.00000
69 -7.8643 2.00000
70 -7.7731 2.00000
71 -7.5467 2.00000
72 -7.4444 2.00000
73 -7.4422 2.00000
74 -7.3328 2.00000
75 -7.2276 2.00000
76 -7.1078 2.00000
77 -7.0392 2.00000
78 -7.0099 2.00000
79 -6.8866 2.00000
80 -6.8251 2.00000
81 -6.7859 2.00000
82 -6.7125 2.00000
83 -6.7019 2.00000
84 -6.5592 2.00000
85 -6.1192 2.00000
86 -6.0657 2.00000
87 -5.9336 2.00000
88 -5.8650 2.00000
89 -5.5665 2.01175
90 -5.3556 2.05719
91 -5.3185 2.00431
92 -5.2902 1.92674
93 -0.8434 -0.00000
94 -0.7493 -0.00000
95 -0.4204 -0.00000
96 -0.3283 -0.00000
97 -0.2046 -0.00000
98 -0.1213 -0.00000
99 -0.0527 -0.00000
100 -0.0219 -0.00000
101 0.1582 -0.00000
102 0.2306 0.00000
103 0.2798 0.00000
104 0.3474 0.00000
105 0.3823 0.00000
106 0.3977 0.00000
107 0.5043 0.00000
108 0.5167 0.00000
109 0.5464 0.00000
110 0.6110 0.00000
111 0.6360 0.00000
112 0.6510 0.00000
113 0.6774 0.00000
114 0.7073 0.00000
115 0.7549 0.00000
116 0.7664 0.00000
117 0.8039 0.00000
118 0.8120 0.00000
119 0.8300 0.00000
120 0.8511 0.00000
121 0.9046 0.00000
122 0.9178 0.00000
123 0.9274 0.00000
124 1.0468 0.00000
125 1.0546 0.00000
126 1.0763 0.00000
127 1.0916 0.00000
128 1.1157 0.00000
129 1.1545 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.010
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.103 0.205 -0.039 0.015 0.032 -0.007
-3.071 1.329 -0.078 -0.162 0.037 -0.008 -0.018 0.004
0.103 -0.078 1.590 0.000 -0.005 0.137 -0.003 0.005
0.205 -0.162 0.000 1.587 0.002 -0.003 0.131 -0.002
-0.039 0.037 -0.005 0.002 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 5022.43759 3709.39255 5248.32806 613.05718 -443.13789 1360.33066
Hartree 7019.19923 5842.39902 7476.33989 511.02291 -372.74542 1315.74947
E(xc) -723.79311 -724.00717 -723.84363 0.27115 -0.28017 -0.12855
Local -14033.71424-11541.85752-14690.87714 -1115.44576 794.28382 -2678.71547
n-local -65.16055 -62.93563 -64.02762 0.15204 -0.20484 -1.14435
augment 10.97227 10.26390 10.02257 -0.37570 1.46841 -0.00321
Kinetic 2745.84468 2742.17676 2720.82397 -7.80217 20.02552 4.57727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4513887 -11.8053457 -10.4711701 0.8796529 -0.5905609 0.6658146
in kB -2.0385728 -2.1015841 -1.8640746 0.1565955 -0.1051315 0.1185281
external PRESSURE = -2.0014105 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
-----------------------------------------------------------------------------------------------
0.933E+02 -.321E+02 -.105E+03 -.921E+02 0.307E+02 0.102E+03 -.114E+01 0.140E+01 0.338E+01 -.520E-04 0.598E-05 0.270E-04
0.543E+02 0.182E+03 0.251E+02 -.540E+02 -.179E+03 -.248E+02 -.313E+00 -.305E+01 -.355E+00 -.309E-05 -.568E-04 -.455E-04
0.151E+03 0.112E+03 0.241E+02 -.149E+03 -.109E+03 -.238E+02 -.170E+01 -.255E+01 -.307E+00 -.520E-04 -.888E-05 0.371E-05
-.127E+03 -.288E+02 -.104E+03 0.124E+03 0.290E+02 0.101E+03 0.269E+01 -.978E-01 0.258E+01 -.374E-04 -.486E-04 0.955E-05
0.829E+02 -.542E+02 -.922E+02 -.800E+02 0.537E+02 0.910E+02 -.293E+01 0.516E+00 0.115E+01 0.106E-04 -.259E-04 0.119E-04
0.552E+02 -.147E+03 -.632E+02 -.530E+02 0.146E+03 0.620E+02 -.218E+01 0.169E+01 0.126E+01 -.126E-04 -.731E-04 0.495E-04
0.800E+02 0.532E+02 -.291E+01 -.823E+02 -.551E+02 0.129E+01 0.219E+01 0.185E+01 0.159E+01 -.375E-04 -.162E-04 -.356E-04
0.113E+03 0.227E+02 -.209E+02 -.113E+03 -.256E+02 0.226E+02 0.118E+00 0.289E+01 -.168E+01 -.822E-04 0.375E-04 0.239E-04
-.279E+02 -.160E+03 0.250E+02 0.296E+02 0.163E+03 -.263E+02 -.177E+01 -.240E+01 0.128E+01 0.138E-03 0.167E-03 -.119E-03
-.560E+02 0.960E+02 0.750E+02 0.576E+02 -.969E+02 -.759E+02 -.165E+01 0.991E+00 0.838E+00 0.318E-03 0.259E-03 -.392E-04
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-.295E+02 -.481E+02 -.492E+02 0.277E+02 0.509E+02 0.496E+02 0.181E+01 -.286E+01 -.385E+00 -.130E-04 0.482E-04 -.455E-05
-.383E+02 -.874E+02 -.574E+02 0.363E+02 0.870E+02 0.599E+02 0.200E+01 0.432E+00 -.245E+01 0.219E-04 -.434E-04 -.183E-04
-.204E+03 0.101E+03 0.494E+02 0.206E+03 -.103E+03 -.510E+02 -.207E+01 0.233E+01 0.162E+01 0.109E-03 -.187E-04 0.664E-04
0.560E+02 0.961E+02 0.868E+02 -.579E+02 -.964E+02 -.884E+02 0.204E+01 0.100E+00 0.167E+01 -.525E-04 0.892E-04 0.610E-04
0.806E+02 0.111E+03 -.960E+02 -.821E+02 -.111E+03 0.980E+02 0.101E+01 0.753E-01 -.274E+01 0.801E-04 0.382E-04 0.222E-03
-.889E+02 -.581E+02 0.263E+03 0.124E+03 0.536E+02 -.274E+03 -.355E+02 0.465E+01 0.111E+02 0.379E-06 -.542E-06 -.504E-04
0.684E+02 -.571E+02 -.101E+03 -.752E+02 0.542E+02 0.118E+03 0.674E+01 0.281E+01 -.172E+02 -.263E-04 0.565E-04 -.153E-03
0.598E+02 -.110E+03 0.243E+03 -.259E+02 0.100E+03 -.242E+03 -.338E+02 0.937E+01 -.103E+01 -.180E-05 -.208E-04 -.556E-04
0.228E+03 -.228E+03 -.551E+02 -.211E+03 0.262E+03 0.475E+02 -.161E+02 -.334E+02 0.758E+01 -.476E-04 0.719E-04 0.827E-04
-.167E+02 0.223E+02 0.287E+03 -.466E+00 -.504E+02 -.305E+03 0.172E+02 0.281E+02 0.178E+02 0.324E-04 0.206E-04 -.423E-05
-.201E+03 0.454E+02 -.818E+02 0.207E+03 -.435E+02 0.961E+02 -.593E+01 -.190E+01 -.143E+02 -.102E-04 -.479E-04 0.584E-04
-.796E+02 -.115E+03 0.250E+03 0.684E+02 0.822E+02 -.255E+03 0.112E+02 0.327E+02 0.544E+01 -.813E-05 -.156E-03 -.114E-03
-.304E+03 -.173E+03 -.251E+02 0.330E+03 0.160E+03 0.103E+01 -.260E+02 0.129E+02 0.243E+02 0.494E-04 -.136E-03 -.505E-04
-.141E+02 0.462E+02 -.848E+01 0.142E+02 -.475E+02 0.920E+01 -.232E-01 0.123E+01 -.726E+00 0.367E-03 0.118E-03 -.246E-03
0.922E+02 0.425E+02 -.201E+03 -.910E+02 -.581E+02 0.205E+03 -.135E+01 0.157E+02 -.370E+01 0.622E-04 0.167E-03 0.101E-04
-.724E+01 -.119E+03 0.655E+02 -.628E+01 0.119E+03 -.705E+02 0.135E+02 0.153E+00 0.513E+01 -.595E-04 0.143E-03 -.131E-03
-.337E+02 0.125E+03 0.960E+00 0.327E+02 -.126E+03 -.615E+00 0.971E+00 0.756E+00 -.955E-01 0.237E-04 0.745E-04 0.213E-03
-.666E+02 0.766E+02 -.209E+03 0.552E+02 -.815E+02 0.214E+03 0.126E+02 0.505E+01 -.412E+01 0.514E-04 0.135E-04 0.610E-04
-.666E+02 0.179E+03 0.998E+02 0.524E+02 -.180E+03 -.106E+03 0.142E+02 0.121E+01 0.605E+01 0.166E-04 0.146E-03 0.114E-03
0.429E+02 0.270E+02 -.721E+02 -.445E+02 -.297E+02 0.764E+02 0.163E+01 0.264E+01 -.424E+01 -.224E-04 0.596E-06 0.166E-04
0.780E+01 -.740E+02 -.421E+02 -.667E+01 0.789E+02 0.438E+02 -.114E+01 -.485E+01 -.176E+01 -.119E-04 0.132E-04 0.113E-04
0.442E+02 -.489E+02 0.767E+02 -.502E+02 0.524E+02 -.805E+02 0.603E+01 -.358E+01 0.388E+01 -.196E-04 0.102E-04 -.195E-04
0.260E+02 0.632E+02 -.495E+02 -.267E+02 -.655E+02 0.543E+02 0.755E+00 0.233E+01 -.479E+01 -.470E-05 -.208E-04 -.253E-05
-.370E+02 0.601E+02 0.333E+02 0.417E+02 -.620E+02 -.353E+02 -.465E+01 0.191E+01 0.197E+01 0.127E-04 -.222E-04 -.138E-04
0.487E+02 0.578E+02 0.412E+02 -.525E+02 -.595E+02 -.445E+02 0.385E+01 0.166E+01 0.330E+01 -.531E-05 -.162E-04 -.136E-04
0.709E+02 0.140E+02 0.471E+02 -.748E+02 -.134E+02 -.509E+02 0.385E+01 -.589E+00 0.370E+01 0.868E-07 -.216E-05 0.622E-05
0.562E+02 0.404E+02 -.473E+02 -.585E+02 -.422E+02 0.518E+02 0.232E+01 0.178E+01 -.449E+01 -.554E-05 0.573E-05 -.113E-05
0.235E+01 0.678E+02 0.275E+02 0.897E+00 -.718E+02 -.292E+02 -.324E+01 0.395E+01 0.175E+01 -.150E-04 0.856E-05 0.236E-05
0.642E+02 -.613E+02 0.922E+02 -.689E+02 0.655E+02 -.978E+02 0.465E+01 -.413E+01 0.559E+01 -.161E-05 -.627E-05 -.561E-05
0.113E+03 0.109E+01 -.443E+02 -.120E+03 -.304E+01 0.476E+02 0.740E+01 0.195E+01 -.329E+01 0.438E-04 0.153E-04 -.593E-05
-.132E+02 -.349E+02 0.481E+02 0.143E+02 0.358E+02 -.510E+02 -.105E+01 -.897E+00 0.286E+01 0.459E-04 0.203E-04 -.657E-05
0.721E+01 -.625E+02 -.272E+02 -.729E+01 0.649E+02 0.291E+02 0.726E-01 -.244E+01 -.190E+01 0.333E-04 0.354E-04 -.139E-04
-.155E+02 0.413E+02 -.824E+01 0.170E+02 -.435E+02 0.986E+01 -.149E+01 0.216E+01 -.159E+01 0.299E-04 0.307E-04 -.130E-04
-.780E+01 0.230E+02 0.556E+02 0.788E+01 -.238E+02 -.586E+02 -.103E+00 0.746E+00 0.298E+01 0.365E-04 0.343E-04 0.173E-04
0.249E+02 0.598E+02 -.123E+01 -.269E+02 -.618E+02 -.459E-01 0.193E+01 0.206E+01 0.126E+01 0.542E-05 -.502E-04 -.431E-04
-.179E+02 0.434E+02 -.311E+02 0.203E+02 -.448E+02 0.323E+02 -.245E+01 0.145E+01 -.123E+01 0.690E-04 -.304E-04 -.126E-04
0.853E+02 -.181E+02 -.248E+02 -.919E+02 0.202E+02 0.236E+02 0.668E+01 -.214E+01 0.124E+01 -.131E-03 0.578E-04 -.171E-04
-.180E+02 -.446E+02 -.779E+02 0.213E+02 0.490E+02 0.827E+02 -.325E+01 -.436E+01 -.472E+01 0.767E-04 0.102E-03 0.948E-04
-.449E+02 -.382E+02 0.670E+02 0.500E+02 0.404E+02 -.720E+02 -.497E+01 -.217E+01 0.486E+01 -.973E-04 -.335E-04 0.888E-04
-.216E+01 -.552E+02 -.591E+02 0.308E+01 0.585E+02 0.653E+02 -.932E+00 -.329E+01 -.627E+01 -.549E-05 -.563E-04 -.138E-03
-.206E+02 -.102E+02 -.856E+02 0.201E+02 0.103E+02 0.908E+02 0.516E+00 -.882E-01 -.524E+01 -.764E-05 -.121E-04 0.420E-05
-.933E+02 0.156E+02 -.690E+01 0.982E+02 -.173E+02 0.601E+01 -.491E+01 0.174E+01 0.900E+00 -.143E-04 -.948E-05 -.148E-06
-.374E+02 -.613E+02 0.757E+02 0.406E+02 0.681E+02 -.787E+02 -.319E+01 -.678E+01 0.306E+01 0.571E-05 0.243E-05 -.632E-05
0.156E+02 -.468E+01 -.809E+02 -.157E+02 0.381E+01 0.861E+02 0.997E-01 0.874E+00 -.530E+01 0.587E-05 -.119E-04 0.240E-04
0.443E+02 0.262E+02 0.554E+01 -.475E+02 -.300E+02 -.781E+01 0.317E+01 0.374E+01 0.230E+01 -.123E-04 -.952E-05 -.110E-04
0.422E+02 -.636E+02 -.894E+01 -.444E+02 0.683E+02 0.803E+01 0.221E+01 -.475E+01 0.912E+00 -.435E-05 -.296E-05 -.173E-05
0.113E+02 -.816E+02 0.140E+02 -.114E+02 0.865E+02 -.162E+02 0.153E+00 -.492E+01 0.214E+01 -.121E-05 -.577E-04 0.253E-04
0.423E+01 -.353E+02 -.733E+02 -.397E+01 0.358E+02 0.786E+02 -.249E+00 -.583E+00 -.531E+01 -.468E-05 -.203E-04 -.116E-04
0.624E+02 -.142E+02 -.734E+00 -.671E+02 0.119E+02 -.340E+00 0.475E+01 0.231E+01 0.107E+01 0.312E-04 -.551E-05 0.150E-04
-.363E+02 -.879E+02 0.874E+02 0.385E+02 0.942E+02 -.926E+02 -.216E+01 -.625E+01 0.512E+01 -.734E-05 -.508E-04 0.209E-05
-.371E+02 -.885E+02 -.720E+02 0.374E+02 0.942E+02 0.776E+02 -.359E+00 -.583E+01 -.572E+01 -.472E-05 -.675E-04 -.366E-04
-.458E+02 0.149E+02 0.512E+02 0.466E+02 -.150E+02 -.543E+02 -.703E+00 0.161E+00 0.300E+01 0.154E-04 0.142E-04 0.570E-05
-.707E+02 0.255E+02 -.192E+02 0.732E+02 -.264E+02 0.210E+02 -.245E+01 0.840E+00 -.172E+01 0.126E-05 -.441E-05 0.275E-04
0.379E+02 0.426E+02 -.734E+00 -.406E+02 -.439E+02 0.173E+01 0.263E+01 0.132E+01 -.102E+01 -.837E-05 0.169E-04 0.279E-04
0.729E+01 0.414E+00 0.518E+02 -.785E+01 0.150E+01 -.544E+02 0.528E+00 -.183E+01 0.252E+01 -.107E-05 0.281E-04 0.837E-05
0.387E+02 -.250E+01 -.269E+02 -.410E+02 0.440E+01 0.271E+02 0.234E+01 -.194E+01 -.217E+00 0.362E-04 -.415E-05 0.200E-04
0.185E+02 0.568E+02 -.247E+02 -.195E+02 -.596E+02 0.250E+02 0.108E+01 0.286E+01 -.380E+00 0.243E-04 0.286E-04 0.196E-04
-.261E+02 -.570E+02 -.562E+02 0.271E+02 0.631E+02 0.578E+02 -.116E+01 -.661E+01 -.178E+01 -.181E-05 -.451E-04 -.882E-05
-.737E+02 0.555E+02 -.462E+02 0.784E+02 -.589E+02 0.477E+02 -.530E+01 0.383E+01 -.161E+01 -.312E-04 0.335E-04 -.137E-04
-.698E+02 0.113E+02 0.643E+02 0.748E+02 -.975E+01 -.690E+02 -.514E+01 -.153E+01 0.471E+01 0.293E-04 0.380E-04 -.274E-05
-.342E+02 0.838E+02 -.326E+02 0.362E+02 -.896E+02 0.371E+02 -.197E+01 0.558E+01 -.434E+01 0.941E-05 0.861E-05 0.444E-04
-----------------------------------------------------------------------------------------------
0.382E+02 -.591E+02 -.347E+02 -.483E-12 0.568E-13 0.490E-12 -.382E+02 0.591E+02 0.347E+02 0.107E-02 0.588E-03 -.154E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16108 10.57997 4.63987 0.041255 -0.003445 0.036103
7.70781 7.96473 3.92996 0.002207 -0.007335 -0.004749
3.80127 9.15014 3.17260 -0.005392 -0.008597 -0.005842
19.66192 12.75271 7.53828 0.015324 0.068405 0.002072
16.76908 11.58504 7.59847 -0.049458 -0.008296 0.010451
18.14759 15.49509 7.53973 0.016693 0.006447 -0.000641
7.77838 9.82900 4.02341 -0.104986 -0.064068 -0.025127
4.75161 10.74127 3.43590 0.018160 0.037239 -0.002484
10.52218 10.82266 5.16993 0.006036 0.072757 0.026380
13.18948 9.51633 5.16107 -0.011526 0.040166 -0.055172
10.95961 8.47986 7.03007 0.033718 -0.016783 0.127543
18.47208 11.47204 6.84265 0.023538 -0.052177 0.033024
19.57458 14.48573 6.86232 0.023506 0.036974 0.059864
19.39012 8.41801 6.77478 -0.109637 0.037939 -0.042367
17.42921 6.39755 5.70071 0.148597 -0.223269 0.093087
17.28924 7.28825 8.63620 -0.432981 -0.076743 -0.657988
8.14837 10.45686 2.54044 -0.028610 0.073471 -0.066588
8.98116 10.24224 5.07705 -0.022760 -0.006732 0.029290
5.47086 11.25521 2.01196 0.053941 -0.034576 0.094490
3.69639 11.96125 3.86499 0.046640 -0.001599 -0.034793
18.35490 11.64188 5.20254 -0.009430 -0.049042 -0.038249
19.08173 9.97964 7.19092 -0.015006 -0.017945 0.015799
19.44541 14.26356 5.20866 -0.037682 -0.079853 -0.000911
21.00045 15.32731 7.08028 -0.032261 0.120863 0.157214
11.56624 9.57183 5.79547 0.042260 -0.065182 -0.004090
10.07226 9.22195 8.31393 -0.119422 -0.021837 -0.119829
13.85380 11.10718 5.23689 -0.051401 0.050556 0.190692
18.03010 7.36988 7.03162 -0.047372 0.036500 0.249552
18.33522 7.68406 9.91474 1.175381 0.124123 0.801703
18.45481 5.12170 5.12586 -0.108678 0.394164 -0.218349
5.81188 10.01823 5.52352 0.005272 -0.011313 0.005018
6.39788 11.59852 4.99674 -0.006287 0.006460 -0.018459
7.39431 10.89058 2.08659 0.041814 -0.051911 0.035366
7.54564 7.49661 4.91243 0.001787 0.021527 0.003054
8.65824 7.58107 3.52847 -0.000453 -0.013615 0.001661
6.90546 7.63320 3.25243 0.008400 -0.000502 0.007331
3.01241 9.28203 2.41666 -0.017690 -0.003788 -0.009394
3.32594 8.79711 4.10108 0.002010 0.003200 0.006172
4.46910 8.35031 2.81923 0.005734 -0.004873 0.001633
4.91230 11.72732 1.37721 -0.053146 0.045239 -0.065907
2.84314 11.70602 4.24461 -0.046228 -0.010730 0.016974
11.01997 11.23290 3.83125 0.014323 0.013227 -0.059959
10.48115 11.99754 6.08963 -0.013298 -0.009904 0.002132
13.90869 8.46549 5.94198 0.018201 -0.032819 0.036705
13.24392 9.15947 3.71160 -0.017470 -0.007128 -0.009158
10.02392 7.49425 6.42053 -0.022200 -0.020945 -0.009267
12.14811 7.79321 7.61985 -0.053259 0.041230 -0.031215
9.12105 9.54151 8.13009 0.078606 -0.033741 0.025817
10.53294 9.84924 8.96776 0.046538 0.026804 0.027513
14.55507 11.40349 4.56640 0.095750 0.010927 -0.108970
13.99758 11.56895 6.13418 -0.009239 -0.039059 -0.064405
19.54602 12.78043 8.63515 0.022481 0.015914 0.013417
20.68781 12.39362 7.34019 -0.014470 -0.023786 0.005166
18.74844 12.46851 4.85672 0.010688 0.058510 -0.010592
16.76049 11.41018 8.68496 0.040850 -0.002228 -0.018010
16.12492 10.82530 7.12875 -0.021067 0.010038 0.021856
16.31980 12.57256 7.40761 0.000448 -0.010804 0.005502
18.12738 16.50332 7.09611 -0.008664 -0.021266 0.002083
18.21361 15.61074 8.63380 0.007623 -0.010311 -0.021671
17.18278 15.01371 7.31833 0.011650 0.007015 -0.002300
19.69731 15.00228 4.63526 0.022613 0.070351 -0.048031
21.01401 16.01580 7.76853 -0.000878 -0.147994 -0.148653
19.72710 8.31715 5.32505 0.050259 0.004907 -0.053989
20.56203 8.01338 7.59667 0.050292 -0.025966 0.037853
16.17633 5.77066 6.20879 -0.029430 0.004612 -0.016316
17.19363 7.25860 4.51815 -0.028861 0.078342 -0.106305
16.15053 8.25673 8.74170 0.074223 -0.047219 -0.024475
16.78582 5.89352 8.81250 0.047504 0.009158 0.010271
18.51503 8.66461 10.16848 -0.110879 -0.474543 -0.130770
19.15825 7.09761 10.15139 -0.666744 0.468188 -0.201731
19.19820 5.34509 4.46528 -0.058067 -0.014157 0.037084
18.73524 4.36226 5.73012 0.060611 -0.239167 0.206884
-----------------------------------------------------------------------------------
total drift: -0.034822 -0.029140 0.020746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4888653557 eV
energy without entropy= -383.5291593609 energy(sigma->0) = -383.50229669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.176
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.335 1.961
8 0.672 0.958 0.317 1.947
9 0.677 0.964 0.268 1.909
10 0.679 0.985 0.239 1.903
11 0.679 0.980 0.234 1.893
12 0.666 0.961 0.336 1.963
13 0.672 0.958 0.317 1.947
14 0.674 0.967 0.275 1.915
15 0.679 0.981 0.235 1.894
16 0.680 0.984 0.241 1.904
17 1.243 2.950 0.010 4.203
18 1.236 2.972 0.005 4.213
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.951 0.010 4.205
22 1.234 2.977 0.004 4.215
23 1.241 2.955 0.010 4.206
24 1.245 2.940 0.010 4.195
25 0.974 2.197 0.006 3.176
26 0.964 2.232 0.014 3.210
27 0.964 2.237 0.014 3.214
28 0.974 2.192 0.006 3.173
29 0.961 2.231 0.013 3.206
30 0.964 2.233 0.014 3.211
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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
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 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.157 0.004 0.000 0.161
70 0.156 0.004 0.000 0.159
71 0.161 0.004 0.000 0.165
72 0.163 0.004 0.000 0.168
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 704.652
User time (sec): 626.804
System time (sec): 77.848
Elapsed time (sec): 706.216
Maximum memory used (kb): 1302972.
Average memory used (kb): N/A
Minor page faults: 396023
Major page faults: 0
Voluntary context switches: 13305