iterations/neb0_image02_iter30_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 04:25:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.71 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.662- 69 1.02 70 1.02 16 1.71
30 0.616 0.256 0.343- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.382 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.577- 5 1.10
56 0.537 0.542 0.473- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.625 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205125540 0.528761990 0.309805820
0.257039010 0.398506170 0.261131410
0.126834810 0.457487150 0.211133760
0.655146450 0.637198400 0.502785170
0.558576240 0.579405900 0.504349520
0.605142960 0.774271400 0.502743880
0.259013510 0.491684360 0.268010610
0.158381660 0.537200560 0.228900680
0.350503080 0.540955990 0.344164110
0.439665900 0.476392040 0.344714780
0.364915270 0.423840870 0.468611520
0.615647150 0.573298830 0.455083590
0.652713970 0.723831140 0.457969180
0.645980710 0.420699820 0.451362470
0.581078840 0.319288000 0.380841810
0.575965060 0.365088740 0.575831790
0.271625950 0.524668200 0.170139370
0.299047880 0.511981720 0.338955460
0.182806060 0.562918670 0.134474220
0.123054150 0.598339510 0.255970600
0.613133050 0.581616940 0.345428200
0.635420030 0.498590780 0.479217310
0.648408370 0.712998090 0.347470970
0.700306390 0.765241060 0.473446560
0.385282220 0.478070790 0.385818910
0.335706080 0.461550320 0.553997140
0.461648710 0.556117350 0.350788450
0.600646500 0.368464160 0.469455050
0.611063590 0.383913590 0.662367220
0.615988100 0.256403210 0.343363780
0.193485520 0.500166270 0.368288280
0.212963680 0.579618450 0.333912050
0.246133760 0.544934980 0.139406280
0.251863490 0.375454920 0.326935310
0.288761500 0.379506180 0.234347580
0.230264560 0.381521850 0.216347740
0.100340700 0.463721320 0.161032900
0.111266310 0.439751490 0.273283910
0.149231490 0.417669640 0.187517280
0.164329220 0.586155980 0.091403590
0.094670400 0.585923090 0.281967910
0.366933510 0.561003870 0.254274430
0.349366410 0.599829890 0.405243120
0.463659810 0.423928050 0.397320770
0.441750970 0.458985830 0.247923390
0.333467000 0.374695740 0.428210250
0.404388110 0.389558780 0.507781270
0.304082270 0.478001990 0.542842780
0.351650770 0.492065700 0.597889160
0.484568010 0.571003350 0.304922210
0.467337730 0.578354850 0.410778200
0.651016510 0.638652570 0.575866390
0.689226240 0.618482450 0.490269910
0.625583590 0.623855080 0.323481100
0.558629690 0.569592670 0.576528630
0.536623930 0.542322790 0.472532540
0.544084100 0.629290460 0.493245210
0.604404480 0.824678000 0.473296600
0.607195820 0.779833460 0.575675730
0.573072020 0.750126690 0.487568630
0.656487830 0.750356920 0.309517150
0.700678230 0.800212670 0.518221200
0.657460730 0.415618400 0.354579390
0.685161860 0.400317930 0.506212590
0.539285170 0.287430760 0.413818300
0.572899660 0.362208460 0.301329370
0.538682010 0.414364380 0.582305880
0.558808400 0.295592890 0.587677200
0.617647670 0.432670410 0.677848340
0.638256070 0.354735420 0.676133420
0.640598690 0.267595470 0.299199000
0.625492730 0.218727050 0.384539790
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)
0.20512554 0.52876199 0.30980582
0.25703901 0.39850617 0.26113141
0.12683481 0.45748715 0.21113376
0.65514645 0.63719840 0.50278517
0.55857624 0.57940590 0.50434952
0.60514296 0.77427140 0.50274388
0.25901351 0.49168436 0.26801061
0.15838166 0.53720056 0.22890068
0.35050308 0.54095599 0.34416411
0.43966590 0.47639204 0.34471478
0.36491527 0.42384087 0.46861152
0.61564715 0.57329883 0.45508359
0.65271397 0.72383114 0.45796918
0.64598071 0.42069982 0.45136247
0.58107884 0.31928800 0.38084181
0.57596506 0.36508874 0.57583179
0.27162595 0.52466820 0.17013937
0.29904788 0.51198172 0.33895546
0.18280606 0.56291867 0.13447422
0.12305415 0.59833951 0.25597060
0.61313305 0.58161694 0.34542820
0.63542003 0.49859078 0.47921731
0.64840837 0.71299809 0.34747097
0.70030639 0.76524106 0.47344656
0.38528222 0.47807079 0.38581891
0.33570608 0.46155032 0.55399714
0.46164871 0.55611735 0.35078845
0.60064650 0.36846416 0.46945505
0.61106359 0.38391359 0.66236722
0.61598810 0.25640321 0.34336378
0.19348552 0.50016627 0.36828828
0.21296368 0.57961845 0.33391205
0.24613376 0.54493498 0.13940628
0.25186349 0.37545492 0.32693531
0.28876150 0.37950618 0.23434758
0.23026456 0.38152185 0.21634774
0.10034070 0.46372132 0.16103290
0.11126631 0.43975149 0.27328391
0.14923149 0.41766964 0.18751728
0.16432922 0.58615598 0.09140359
0.09467040 0.58592309 0.28196791
0.36693351 0.56100387 0.25427443
0.34936641 0.59982989 0.40524312
0.46365981 0.42392805 0.39732077
0.44175097 0.45898583 0.24792339
0.33346700 0.37469574 0.42821025
0.40438811 0.38955878 0.50778127
0.30408227 0.47800199 0.54284278
0.35165077 0.49206570 0.59788916
0.48456801 0.57100335 0.30492221
0.46733773 0.57835485 0.41077820
0.65101651 0.63865257 0.57586639
0.68922624 0.61848245 0.49026991
0.62558359 0.62385508 0.32348110
0.55862969 0.56959267 0.57652863
0.53662393 0.54232279 0.47253254
0.54408410 0.62929046 0.49324521
0.60440448 0.82467800 0.47329660
0.60719582 0.77983346 0.57567573
0.57307202 0.75012669 0.48756863
0.65648783 0.75035692 0.30951715
0.70067823 0.80021267 0.51822120
0.65746073 0.41561840 0.35457939
0.68516186 0.40031793 0.50621259
0.53928517 0.28743076 0.41381830
0.57289966 0.36220846 0.30132937
0.53868201 0.41436438 0.58230588
0.55880840 0.29559289 0.58767720
0.61764767 0.43267041 0.67784834
0.63825607 0.35473542 0.67613342
0.64059869 0.26759547 0.29919900
0.62549273 0.21872705 0.38453979
position of ions in cartesian coordinates (Angst):
6.15376620 10.57523980 4.64708730
7.71117030 7.97012340 3.91697115
3.80504430 9.14974300 3.16700640
19.65439350 12.74396800 7.54177755
16.75728720 11.58811800 7.56524280
18.15428880 15.48542800 7.54115820
7.77040530 9.83368720 4.02015915
4.75144980 10.74401120 3.43351020
10.51509240 10.81911980 5.16246165
13.18997700 9.52784080 5.17072170
10.94745810 8.47681740 7.02917280
18.46941450 11.46597660 6.82625385
19.58141910 14.47662280 6.86953770
19.37942130 8.41399640 6.77043705
17.43236520 6.38576000 5.71262715
17.27895180 7.30177480 8.63747685
8.14877850 10.49336400 2.55209055
8.97143640 10.23963440 5.08433190
5.48418180 11.25837340 2.01711330
3.69162450 11.96679020 3.83955900
18.39399150 11.63233880 5.18142300
19.06260090 9.97181560 7.18825965
19.45225110 14.25996180 5.21206455
21.00919170 15.30482120 7.10169840
11.55846660 9.56141580 5.78728365
10.07118240 9.23100640 8.30995710
13.84946130 11.12234700 5.26182675
18.01939500 7.36928320 7.04182575
18.33190770 7.67827180 9.93550830
18.47964300 5.12806420 5.15045670
5.80456560 10.00332540 5.52432420
6.38891040 11.59236900 5.00868075
7.38401280 10.89869960 2.09109420
7.55590470 7.50909840 4.90402965
8.66284500 7.59012360 3.51521370
6.90793680 7.63043700 3.24521610
3.01022100 9.27442640 2.41549350
3.33798930 8.79502980 4.09925865
4.47694470 8.35339280 2.81275920
4.92987660 11.72311960 1.37105385
2.84011200 11.71846180 4.22951865
11.00800530 11.22007740 3.81411645
10.48099230 11.99659780 6.07864680
13.90979430 8.47856100 5.95981155
13.25252910 9.17971660 3.71885085
10.00401000 7.49391480 6.42315375
12.13164330 7.79117560 7.61671905
9.12246810 9.56003980 8.14264170
10.54952310 9.84131400 8.96833740
14.53704030 11.42006700 4.57383315
14.02013190 11.56709700 6.16167300
19.53049530 12.77305140 8.63799585
20.67678720 12.36964900 7.35404865
18.76750770 12.47710160 4.85221650
16.75889070 11.39185340 8.64792945
16.09871790 10.84645580 7.08798810
16.32252300 12.58580920 7.39867815
18.13213440 16.49356000 7.09944900
18.21587460 15.59666920 8.63513595
17.19216060 15.00253380 7.31352945
19.69463490 15.00713840 4.64275725
21.02034690 16.00425340 7.77331800
19.72382190 8.31236800 5.31869085
20.55485580 8.00635860 7.59318885
16.17855510 5.74861520 6.20727450
17.18698980 7.24416920 4.51994055
16.16046030 8.28728760 8.73458820
16.76425200 5.91185780 8.81515800
18.52943010 8.65340820 10.16772510
19.14768210 7.09470840 10.14200130
19.21796070 5.35190940 4.48798500
18.76478190 4.37454100 5.76809685
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2391
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447765E+04 (-0.4419168E+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 = 13990.57298226
-Hartree energ DENC = -19509.40136526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75864153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00797537
eigenvalues EBANDS = -1103.02343315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.76475294 eV
energy without entropy = 1447.75677757 energy(sigma->0) = 1447.76209448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223434E+04 (-0.1146785E+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 = 13990.57298226
-Hartree energ DENC = -19509.40136526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75864153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05637015
eigenvalues EBANDS = -2326.50617645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.33040442 eV
energy without entropy = 224.27403427 energy(sigma->0) = 224.31161437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871799E+03 (-0.5840457E+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 = 13990.57298226
-Hartree energ DENC = -19509.40136526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75864153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03524840
eigenvalues EBANDS = -2913.66493211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84947299 eV
energy without entropy = -362.88472139 energy(sigma->0) = -362.86122245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7058232E+02 (-0.7034435E+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 = 13990.57298226
-Hartree energ DENC = -19509.40136526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75864153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918302
eigenvalues EBANDS = -2984.25119060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43179686 eV
energy without entropy = -433.47097988 energy(sigma->0) = -433.44485787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583933E+01 (-0.1581339E+01)
number of electron 184.0000041 magnetization
augmentation part 8.2842064 magnetization
Broyden mixing:
rms(total) = 0.42599E+01 rms(broyden)= 0.42574E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -19509.40136526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75864153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03936947
eigenvalues EBANDS = -2985.83531002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01572983 eV
energy without entropy = -435.05509930 energy(sigma->0) = -435.02885299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593317E+02 (-0.1479736E+02)
number of electron 184.0000037 magnetization
augmentation part 6.3901088 magnetization
Broyden mixing:
rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01
rms(prec ) = 0.21170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -19938.03807790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05886096
PAW double counting = 10121.63455636 -9976.14105799
entropy T*S EENTRO = 0.04958065
eigenvalues EBANDS = -2531.46110964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08255970 eV
energy without entropy = -389.13214035 energy(sigma->0) = -389.09908659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464230E+01 (-0.1347064E+01)
number of electron 184.0000037 magnetization
augmentation part 6.0994520 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20080.76643306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26167369
PAW double counting = 15010.56376062 -14865.78976085
entropy T*S EENTRO = 0.02848996
eigenvalues EBANDS = -2392.73074828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61833006 eV
energy without entropy = -385.64682002 energy(sigma->0) = -385.62782671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477071E+01 (-0.2062984E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1948393 magnetization
Broyden mixing:
rms(total) = 0.43143E+00 rms(broyden)= 0.43135E+00
rms(prec ) = 0.45094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.2722 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20154.22251116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26313199
PAW double counting = 17237.40872074 -17092.84560453
entropy T*S EENTRO = 0.04354595
eigenvalues EBANDS = -2321.60322958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14125872 eV
energy without entropy = -384.18480467 energy(sigma->0) = -384.15577404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5369776E+00 (-0.1679318E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1665824 magnetization
Broyden mixing:
rms(total) = 0.14001E+00 rms(broyden)= 0.13984E+00
rms(prec ) = 0.15895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
2.2863 1.0928 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20236.77120732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44934555
PAW double counting = 18916.90358380 -18772.64747261
entropy T*S EENTRO = 0.02685912
eigenvalues EBANDS = -2242.38007747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60428107 eV
energy without entropy = -383.63114019 energy(sigma->0) = -383.61323411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6076651E-01 (-0.4296080E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1591413 magnetization
Broyden mixing:
rms(total) = 0.10190E+00 rms(broyden)= 0.10173E+00
rms(prec ) = 0.11860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.3090 1.1041 1.0188 0.7749 0.7749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20252.84256792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85914478
PAW double counting = 18974.18459607 -18829.89774984
entropy T*S EENTRO = 0.02845250
eigenvalues EBANDS = -2226.69007801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54351456 eV
energy without entropy = -383.57196706 energy(sigma->0) = -383.55299873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3637505E-01 (-0.1388226E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1546696 magnetization
Broyden mixing:
rms(total) = 0.86434E-01 rms(broyden)= 0.86305E-01
rms(prec ) = 0.10348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
2.2481 1.3357 1.1076 1.1076 0.9101 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20262.55372305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08376149
PAW double counting = 19002.33519503 -18858.02382251
entropy T*S EENTRO = 0.04236063
eigenvalues EBANDS = -2217.20559896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50713951 eV
energy without entropy = -383.54950014 energy(sigma->0) = -383.52125972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1660590E-01 (-0.1843616E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1572263 magnetization
Broyden mixing:
rms(total) = 0.91614E-01 rms(broyden)= 0.91367E-01
rms(prec ) = 0.10471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
2.0343 1.9341 1.0631 1.0631 0.7598 0.7598 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20278.04464623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32454501
PAW double counting = 18985.88015494 -18841.51012091
entropy T*S EENTRO = 0.04450281
eigenvalues EBANDS = -2201.99965708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49053361 eV
energy without entropy = -383.53503641 energy(sigma->0) = -383.50536788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1545198E-01 (-0.1845074E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1527813 magnetization
Broyden mixing:
rms(total) = 0.74226E-01 rms(broyden)= 0.73933E-01
rms(prec ) = 0.87189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
2.1224 2.1224 1.0713 1.0713 0.8318 0.8318 0.4145 0.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20287.58244642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49832231
PAW double counting = 18976.05482420 -18831.66234939
entropy T*S EENTRO = 0.04628164
eigenvalues EBANDS = -2192.64440183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47508163 eV
energy without entropy = -383.52136327 energy(sigma->0) = -383.49050884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1438979E-01 (-0.7244328E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1514223 magnetization
Broyden mixing:
rms(total) = 0.38878E-01 rms(broyden)= 0.38690E-01
rms(prec ) = 0.49398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
2.5587 2.5587 1.0878 1.0878 0.9438 0.9438 0.8272 0.4017 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20298.25731152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67499061
PAW double counting = 18969.54817339 -18825.13238021
entropy T*S EENTRO = 0.04495215
eigenvalues EBANDS = -2182.15380412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46069184 eV
energy without entropy = -383.50564399 energy(sigma->0) = -383.47567589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2143311E-02 (-0.2630620E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1490561 magnetization
Broyden mixing:
rms(total) = 0.37809E-01 rms(broyden)= 0.37664E-01
rms(prec ) = 0.44880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
2.7173 2.7173 1.1289 1.1289 1.0500 0.9066 0.9066 0.4911 0.4390 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20315.70444595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92849972
PAW double counting = 18947.53233470 -18803.08136381
entropy T*S EENTRO = 0.04677799
eigenvalues EBANDS = -2164.99503904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45854853 eV
energy without entropy = -383.50532652 energy(sigma->0) = -383.47414119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2936854E-02 (-0.1756841E-02)
number of electron 184.0000037 magnetization
augmentation part 6.1485749 magnetization
Broyden mixing:
rms(total) = 0.22909E-01 rms(broyden)= 0.22833E-01
rms(prec ) = 0.28632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
3.2171 2.5557 1.1440 1.1440 0.9559 0.9559 1.0006 0.7878 0.4971 0.4544
0.4544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20322.81212830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01069980
PAW double counting = 18935.52278274 -18791.06475278
entropy T*S EENTRO = 0.04816613
eigenvalues EBANDS = -2157.98094084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46148538 eV
energy without entropy = -383.50965151 energy(sigma->0) = -383.47754076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6144205E-02 (-0.3277260E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1476866 magnetization
Broyden mixing:
rms(total) = 0.17989E-01 rms(broyden)= 0.17952E-01
rms(prec ) = 0.22339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
3.3900 2.5471 1.2497 1.2497 0.9912 0.9912 1.1298 0.8165 0.8165 0.4502
0.4502 0.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20329.51887561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06872752
PAW double counting = 18921.80864970 -18777.34427754
entropy T*S EENTRO = 0.05025662
eigenvalues EBANDS = -2151.34679814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46762959 eV
energy without entropy = -383.51788621 energy(sigma->0) = -383.48438179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8736307E-02 (-0.3861937E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1465618 magnetization
Broyden mixing:
rms(total) = 0.15408E-01 rms(broyden)= 0.15361E-01
rms(prec ) = 0.18390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
3.7248 2.5309 1.5144 1.5144 1.0250 1.0250 0.9660 0.9660 0.7953 0.7953
0.4509 0.4509 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20335.18764008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10662005
PAW double counting = 18915.05516146 -18770.59107642
entropy T*S EENTRO = 0.05059415
eigenvalues EBANDS = -2145.72471292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47636589 eV
energy without entropy = -383.52696005 energy(sigma->0) = -383.49323061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7128507E-02 (-0.2696543E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1472468 magnetization
Broyden mixing:
rms(total) = 0.14382E-01 rms(broyden)= 0.14348E-01
rms(prec ) = 0.16147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
3.7347 2.5110 1.3982 1.3982 0.8456 0.8456 0.9357 0.9357 0.9945 0.9363
0.9363 0.4509 0.4509 0.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20339.31117031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12516901
PAW double counting = 18911.90401796 -18767.43715271
entropy T*S EENTRO = 0.04971295
eigenvalues EBANDS = -2141.62875916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48349440 eV
energy without entropy = -383.53320735 energy(sigma->0) = -383.50006538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7230820E-03 (-0.1405248E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1473420 magnetization
Broyden mixing:
rms(total) = 0.86668E-02 rms(broyden)= 0.86518E-02
rms(prec ) = 0.10800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
4.4009 2.5380 2.0774 1.3373 1.0463 1.0463 1.1108 1.1108 0.8017 0.8017
0.6685 0.6685 0.4469 0.4469 0.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20339.72415203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12928688
PAW double counting = 18912.96458146 -18768.49762138
entropy T*S EENTRO = 0.05043653
eigenvalues EBANDS = -2141.22143679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48421748 eV
energy without entropy = -383.53465401 energy(sigma->0) = -383.50102966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7701211E-02 (-0.1055994E-03)
number of electron 184.0000037 magnetization
augmentation part 6.1469107 magnetization
Broyden mixing:
rms(total) = 0.11542E-01 rms(broyden)= 0.11535E-01
rms(prec ) = 0.12876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
5.1689 2.5375 2.2961 1.3060 1.3060 1.1412 0.9677 0.9677 0.9794 0.9794
0.7628 0.6510 0.6510 0.4490 0.4490 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20343.59508678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14456926
PAW double counting = 18913.77173032 -18769.30405297
entropy T*S EENTRO = 0.04999535
eigenvalues EBANDS = -2137.37376173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49191869 eV
energy without entropy = -383.54191405 energy(sigma->0) = -383.50858381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4301583E-02 (-0.4621338E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1467892 magnetization
Broyden mixing:
rms(total) = 0.47916E-02 rms(broyden)= 0.47782E-02
rms(prec ) = 0.56251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
5.7279 2.6488 2.0089 2.0089 1.3247 1.3247 1.0270 1.0270 1.0172 1.0172
0.7519 0.7519 0.6787 0.6787 0.4488 0.4488 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20345.35322334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14985413
PAW double counting = 18914.59280846 -18770.12427944
entropy T*S EENTRO = 0.05003546
eigenvalues EBANDS = -2135.62610340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49622028 eV
energy without entropy = -383.54625573 energy(sigma->0) = -383.51289876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6393494E-02 (-0.4758338E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1469781 magnetization
Broyden mixing:
rms(total) = 0.31711E-02 rms(broyden)= 0.31546E-02
rms(prec ) = 0.37296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4480
6.8015 3.2133 2.4119 1.5830 1.3954 1.3954 1.1356 1.1356 1.0012 1.0012
0.8368 0.6684 0.6684 0.7359 0.7359 0.4489 0.4489 0.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20346.53908053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14105840
PAW double counting = 18916.61138960 -18772.14162851
entropy T*S EENTRO = 0.05012395
eigenvalues EBANDS = -2134.43916453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50261377 eV
energy without entropy = -383.55273772 energy(sigma->0) = -383.51932175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2378403E-02 (-0.1766917E-04)
number of electron 184.0000037 magnetization
augmentation part 6.1467914 magnetization
Broyden mixing:
rms(total) = 0.39541E-02 rms(broyden)= 0.39452E-02
rms(prec ) = 0.44081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4000
6.9655 3.1706 2.3944 1.4504 1.4504 1.3030 1.2431 1.2431 0.9918 0.9918
0.8448 0.6972 0.6972 0.6775 0.6775 0.4486 0.4486 0.4526 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.25999158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14056055
PAW double counting = 18918.17343611 -18773.70375435
entropy T*S EENTRO = 0.04979872
eigenvalues EBANDS = -2133.71972949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50499217 eV
energy without entropy = -383.55479089 energy(sigma->0) = -383.52159175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4709780E-03 (-0.1981682E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1467931 magnetization
Broyden mixing:
rms(total) = 0.25158E-02 rms(broyden)= 0.25147E-02
rms(prec ) = 0.28673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
7.2605 3.2871 2.3654 1.5368 1.5368 1.3302 1.3302 1.2288 0.9206 0.9206
0.9377 0.9377 0.8781 0.6454 0.6454 0.7163 0.7163 0.4488 0.4488 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.32907444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14040036
PAW double counting = 18917.91923169 -18773.44928110
entropy T*S EENTRO = 0.04992711
eigenvalues EBANDS = -2133.65135462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50546315 eV
energy without entropy = -383.55539026 energy(sigma->0) = -383.52210552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1401069E-02 (-0.9803309E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1467665 magnetization
Broyden mixing:
rms(total) = 0.14906E-02 rms(broyden)= 0.14797E-02
rms(prec ) = 0.16896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
7.6428 3.7260 2.1668 2.1668 1.7091 1.7091 1.1843 1.1843 0.9792 0.9792
0.8840 0.8840 0.9027 0.9027 0.6474 0.6474 0.6946 0.6946 0.4488 0.4488
0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.47888246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13835565
PAW double counting = 18918.43275545 -18773.96262262
entropy T*S EENTRO = 0.05015151
eigenvalues EBANDS = -2133.50130961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50686422 eV
energy without entropy = -383.55701573 energy(sigma->0) = -383.52358139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1214081E-02 (-0.5245362E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1467524 magnetization
Broyden mixing:
rms(total) = 0.11182E-02 rms(broyden)= 0.11173E-02
rms(prec ) = 0.12584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
7.9694 4.4922 2.5501 2.5501 1.5460 1.5460 1.3167 1.1521 1.1521 0.9323
0.9323 0.9797 0.9797 0.8243 0.8243 0.7344 0.7344 0.6527 0.6527 0.4488
0.4488 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.55163988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13522731
PAW double counting = 18918.70810818 -18774.23778908
entropy T*S EENTRO = 0.05014204
eigenvalues EBANDS = -2133.42681472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50807830 eV
energy without entropy = -383.55822034 energy(sigma->0) = -383.52479231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6082232E-03 (-0.2842698E-05)
number of electron 184.0000037 magnetization
augmentation part 6.1467062 magnetization
Broyden mixing:
rms(total) = 0.78933E-03 rms(broyden)= 0.78807E-03
rms(prec ) = 0.89172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5406
8.0712 4.6774 2.5843 2.5843 1.7023 1.7023 1.2378 1.2065 1.2065 0.9799
0.9799 0.9534 0.9534 0.8598 0.8214 0.8214 0.6508 0.6508 0.7228 0.7228
0.4488 0.4488 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.61969133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13446004
PAW double counting = 18918.59718955 -18774.12693310
entropy T*S EENTRO = 0.05015833
eigenvalues EBANDS = -2133.35855786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50868652 eV
energy without entropy = -383.55884485 energy(sigma->0) = -383.52540597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1449794E-03 (-0.4271228E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1466964 magnetization
Broyden mixing:
rms(total) = 0.52348E-03 rms(broyden)= 0.52293E-03
rms(prec ) = 0.60254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5713
8.2182 5.1246 2.6099 2.6099 1.8247 1.8247 1.2621 1.2621 1.1589 1.1589
1.1551 0.9855 0.9855 0.8838 0.8838 0.8367 0.8367 0.6494 0.6494 0.7241
0.7241 0.4488 0.4488 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.64429347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13443394
PAW double counting = 18918.34606435 -18773.87593506
entropy T*S EENTRO = 0.05012423
eigenvalues EBANDS = -2133.33391335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50883150 eV
energy without entropy = -383.55895574 energy(sigma->0) = -383.52553958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1529180E-03 (-0.7000073E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1466927 magnetization
Broyden mixing:
rms(total) = 0.24808E-03 rms(broyden)= 0.24591E-03
rms(prec ) = 0.28448E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
8.3868 5.3902 2.7981 2.6384 1.7127 1.7127 1.5465 1.5465 1.1993 1.1993
0.9992 0.9992 0.8745 0.8745 0.9983 0.9983 0.8148 0.8148 0.6501 0.6501
0.7129 0.7129 0.4488 0.4488 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.66553549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13424856
PAW double counting = 18918.20560276 -18773.73560258
entropy T*S EENTRO = 0.05008044
eigenvalues EBANDS = -2133.31246597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50898442 eV
energy without entropy = -383.55906486 energy(sigma->0) = -383.52567790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6927774E-04 (-0.1993468E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1466917 magnetization
Broyden mixing:
rms(total) = 0.19728E-03 rms(broyden)= 0.19705E-03
rms(prec ) = 0.22268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
8.4847 5.5745 3.0194 2.5999 2.0339 2.0339 1.3691 1.3691 1.1806 1.1806
1.1364 1.0367 1.0367 0.9727 0.9727 0.8993 0.8993 0.8185 0.8185 0.6504
0.6504 0.7274 0.7274 0.4488 0.4488 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.68680902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13444780
PAW double counting = 18918.11308696 -18773.64309572
entropy T*S EENTRO = 0.05008496
eigenvalues EBANDS = -2133.29145654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50905370 eV
energy without entropy = -383.55913866 energy(sigma->0) = -383.52574869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3885122E-04 (-0.1049029E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1466945 magnetization
Broyden mixing:
rms(total) = 0.11856E-03 rms(broyden)= 0.11847E-03
rms(prec ) = 0.13779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6347
8.6424 5.9127 3.3198 2.5934 2.1653 2.1653 1.5232 1.5232 1.3274 1.3274
1.1457 1.1457 0.9875 0.9875 0.8965 0.8965 0.9337 0.9337 0.8123 0.8123
0.6502 0.6502 0.7206 0.7206 0.4488 0.4488 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.69402734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13448200
PAW double counting = 18918.07223819 -18773.60223178
entropy T*S EENTRO = 0.05008523
eigenvalues EBANDS = -2133.28432672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50909255 eV
energy without entropy = -383.55917779 energy(sigma->0) = -383.52578763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3120310E-04 (-0.1228776E-06)
number of electron 184.0000037 magnetization
augmentation part 6.1466921 magnetization
Broyden mixing:
rms(total) = 0.18648E-03 rms(broyden)= 0.18631E-03
rms(prec ) = 0.20629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
8.7334 6.0981 3.4079 2.3960 2.3960 2.0100 1.6699 1.6699 1.1878 1.1878
0.9889 0.9889 1.0258 1.0258 1.0704 1.0490 1.0490 0.8905 0.8905 0.4488
0.4488 0.4461 0.8125 0.8125 0.6503 0.6503 0.7238 0.7238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.69849857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13446491
PAW double counting = 18918.09364220 -18773.62361332
entropy T*S EENTRO = 0.05008101
eigenvalues EBANDS = -2133.27988785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50912375 eV
energy without entropy = -383.55920477 energy(sigma->0) = -383.52581742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8191046E-05 (-0.4362250E-07)
number of electron 184.0000037 magnetization
augmentation part 6.1466921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.57298226
-Hartree energ DENC = -20347.69824800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13442501
PAW double counting = 18918.13639905 -18773.66636059
entropy T*S EENTRO = 0.05008863
eigenvalues EBANDS = -2133.28012390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50913194 eV
energy without entropy = -383.55922057 energy(sigma->0) = -383.52582815
--------------------------------------------------------------------------------------------------------
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 -57.5936 2 -57.4307 3 -57.9707 4 -57.6507 5 -57.5655
6 -58.0257 7 -93.0769 8 -93.5285 9 -93.0563 10 -92.7922
11 -92.7758 12 -93.1760 13 -93.5771 14 -93.1368 15 -92.8266
16 -92.7819 17 -79.3792 18 -79.7155 19 -80.4336 20 -80.2505
21 -79.5003 22 -79.8126 23 -80.4975 24 -80.3008 25 -71.9792
26 -72.2292 27 -72.2538 28 -71.9384 29 -72.1691 30 -72.3322
31 -41.7082 32 -41.6146 33 -43.4190 34 -41.2254 35 -41.1819
36 -41.2863 37 -41.7676 38 -41.8023 39 -41.7384 40 -44.7614
41 -44.6945 42 -39.7550 43 -39.7321 44 -39.6960 45 -39.7666
46 -39.7215 47 -39.8072 48 -42.9180 49 -42.9441 50 -42.9227
51 -42.9605 52 -41.7689 53 -41.6798 54 -43.5363 55 -41.3738
56 -41.3127 57 -41.4567 58 -41.8211 59 -41.8515 60 -41.8003
61 -44.8235 62 -44.7352 63 -39.9178 64 -39.8437 65 -39.8440
66 -39.8321 67 -39.7299 68 -39.7844 69 -42.8755 70 -42.8604
71 -43.0420 72 -43.0793
E-fermi : -5.1885 XC(G=0): -1.0371 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0624 2.00000
2 -25.0101 2.00000
3 -24.5147 2.00000
4 -24.4556 2.00000
5 -24.1554 2.00000
6 -24.0663 2.00000
7 -23.6465 2.00000
8 -23.5355 2.00000
9 -20.5208 2.00000
10 -20.5090 2.00000
11 -20.3239 2.00000
12 -20.3220 2.00000
13 -19.5462 2.00000
14 -19.5356 2.00000
15 -17.2978 2.00000
16 -17.2328 2.00000
17 -16.8032 2.00000
18 -16.7059 2.00000
19 -16.3967 2.00000
20 -16.2821 2.00000
21 -13.7125 2.00000
22 -13.5968 2.00000
23 -13.3705 2.00000
24 -13.2322 2.00000
25 -12.8058 2.00000
26 -12.7639 2.00000
27 -12.5621 2.00000
28 -12.5150 2.00000
29 -12.2627 2.00000
30 -12.1400 2.00000
31 -11.7049 2.00000
32 -11.6257 2.00000
33 -11.4578 2.00000
34 -11.3595 2.00000
35 -11.3125 2.00000
36 -11.2779 2.00000
37 -10.5655 2.00000
38 -10.5173 2.00000
39 -10.2457 2.00000
40 -10.1795 2.00000
41 -10.0101 2.00000
42 -9.9292 2.00000
43 -9.8551 2.00000
44 -9.7877 2.00000
45 -9.6576 2.00000
46 -9.6310 2.00000
47 -9.5584 2.00000
48 -9.4896 2.00000
49 -9.4545 2.00000
50 -9.3889 2.00000
51 -9.2753 2.00000
52 -9.1773 2.00000
53 -9.1587 2.00000
54 -9.0992 2.00000
55 -9.0835 2.00000
56 -8.9485 2.00000
57 -8.8024 2.00000
58 -8.7224 2.00000
59 -8.6453 2.00000
60 -8.6352 2.00000
61 -8.4735 2.00000
62 -8.4454 2.00000
63 -8.2262 2.00000
64 -8.1912 2.00000
65 -8.1063 2.00000
66 -8.0763 2.00000
67 -7.9302 2.00000
68 -7.9248 2.00000
69 -7.8585 2.00000
70 -7.7955 2.00000
71 -7.5275 2.00000
72 -7.4683 2.00000
73 -7.4292 2.00000
74 -7.3544 2.00000
75 -7.1919 2.00000
76 -7.1018 2.00000
77 -7.0725 2.00000
78 -7.0466 2.00000
79 -6.8753 2.00000
80 -6.8552 2.00000
81 -6.7690 2.00000
82 -6.7333 2.00000
83 -6.7059 2.00000
84 -6.5724 2.00000
85 -6.0970 2.00000
86 -6.0439 2.00000
87 -5.9596 2.00000
88 -5.8975 2.00001
89 -5.3984 2.05907
90 -5.3963 2.05743
91 -5.3472 1.97662
92 -5.3249 1.90686
93 -0.8341 -0.00000
94 -0.7672 -0.00000
95 -0.3738 -0.00000
96 -0.3344 -0.00000
97 -0.2044 -0.00000
98 -0.1087 -0.00000
99 -0.0586 -0.00000
100 -0.0370 -0.00000
101 0.1434 0.00000
102 0.2410 0.00000
103 0.2862 0.00000
104 0.3368 0.00000
105 0.3774 0.00000
106 0.4057 0.00000
107 0.5156 0.00000
108 0.5241 0.00000
109 0.5475 0.00000
110 0.6046 0.00000
111 0.6410 0.00000
112 0.6620 0.00000
113 0.6719 0.00000
114 0.6988 0.00000
115 0.7488 0.00000
116 0.7639 0.00000
117 0.8019 0.00000
118 0.8171 0.00000
119 0.8319 0.00000
120 0.8466 0.00000
121 0.9065 0.00000
122 0.9209 0.00000
123 0.9216 0.00000
124 1.0395 0.00000
125 1.0502 0.00000
126 1.0781 0.00000
127 1.0989 0.00000
128 1.1113 0.00000
129 1.1469 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.328 -0.076 -0.159 0.035 -0.008 -0.017 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5041.40706 3706.18950 5242.96364 608.33635 -452.73023 1365.81394
Hartree 7033.35109 5836.99810 7477.35411 508.95482 -380.21409 1320.60317
E(xc) -723.78598 -724.01947 -723.83071 0.27903 -0.29817 -0.10392
Local -14066.63620-11532.46484-14687.16901 -1109.12712 811.23328 -2688.29729
n-local -65.20565 -62.92067 -64.54991 -0.00416 -0.22615 -1.21764
augment 10.96536 10.21092 10.06745 -0.36781 1.46411 -0.05352
Kinetic 2745.85769 2741.87364 2721.24933 -7.71854 20.63330 3.38795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2838845 -11.3700720 -11.1523505 0.3525648 -0.1379428 0.1326941
in kB -2.0087538 -2.0240968 -1.9853381 0.0627635 -0.0245565 0.0236222
external PRESSURE = -2.0060629 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
-----------------------------------------------------------------------------------------------
0.947E+02 -.311E+02 -.107E+03 -.936E+02 0.298E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 0.306E-04 -.488E-04 0.119E-03
0.537E+02 0.182E+03 0.272E+02 -.534E+02 -.179E+03 -.269E+02 -.316E+00 -.301E+01 -.286E+00 0.623E-04 -.711E-04 -.771E-05
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.245E+02 -.166E+01 -.259E+01 -.249E+00 0.215E-04 0.121E-04 0.657E-05
-.125E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.102E+03 0.266E+01 -.197E+00 0.259E+01 -.265E-04 -.155E-03 0.534E-04
0.831E+02 -.548E+02 -.888E+02 -.803E+02 0.542E+02 0.875E+02 -.285E+01 0.569E+00 0.124E+01 0.212E-03 -.905E-04 0.265E-03
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.146E+03 0.620E+02 -.221E+01 0.167E+01 0.124E+01 0.214E-04 -.111E-03 0.154E-03
0.799E+02 0.546E+02 -.168E+01 -.821E+02 -.564E+02 0.931E-01 0.222E+01 0.184E+01 0.162E+01 -.420E-04 -.114E-03 0.369E-04
0.113E+03 0.229E+02 -.219E+02 -.114E+03 -.258E+02 0.236E+02 0.142E+00 0.288E+01 -.162E+01 -.204E-05 -.215E-04 -.144E-04
-.291E+02 -.159E+03 0.261E+02 0.307E+02 0.162E+03 -.273E+02 -.161E+01 -.244E+01 0.119E+01 -.718E-05 -.250E-03 0.209E-03
-.564E+02 0.946E+02 0.745E+02 0.580E+02 -.956E+02 -.754E+02 -.161E+01 0.973E+00 0.858E+00 -.500E-03 -.646E-03 0.355E-04
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-.277E+02 -.486E+02 -.471E+02 0.260E+02 0.514E+02 0.475E+02 0.174E+01 -.275E+01 -.398E+00 0.203E-03 -.338E-03 0.315E-03
-.386E+02 -.875E+02 -.564E+02 0.366E+02 0.871E+02 0.591E+02 0.203E+01 0.404E+00 -.263E+01 -.975E-05 -.137E-03 0.226E-05
-.204E+03 0.101E+03 0.502E+02 0.206E+03 -.103E+03 -.517E+02 -.196E+01 0.221E+01 0.149E+01 -.203E-03 -.889E-04 0.206E-03
0.572E+02 0.973E+02 0.869E+02 -.591E+02 -.977E+02 -.884E+02 0.189E+01 0.327E+00 0.158E+01 0.141E-03 0.160E-03 0.285E-03
0.810E+02 0.109E+03 -.981E+02 -.823E+02 -.109E+03 0.100E+03 0.121E+01 0.120E+00 -.213E+01 0.430E-03 0.663E-04 -.272E-04
-.909E+02 -.646E+02 0.260E+03 0.127E+03 0.618E+02 -.271E+03 -.360E+02 0.281E+01 0.104E+02 -.910E-04 -.140E-03 -.583E-04
0.691E+02 -.557E+02 -.103E+03 -.761E+02 0.528E+02 0.121E+03 0.695E+01 0.292E+01 -.176E+02 0.316E-04 -.135E-03 0.111E-03
0.600E+02 -.110E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.337E+02 0.893E+01 -.157E+01 0.114E-03 -.135E-03 -.136E-03
0.229E+03 -.228E+03 -.520E+02 -.213E+03 0.261E+03 0.435E+02 -.159E+02 -.332E+02 0.851E+01 0.265E-05 -.385E-04 0.174E-03
-.237E+02 0.245E+02 0.289E+03 0.822E+01 -.532E+02 -.308E+03 0.155E+02 0.287E+02 0.186E+02 0.330E-03 -.459E-04 0.498E-04
-.198E+03 0.456E+02 -.831E+02 0.203E+03 -.438E+02 0.978E+02 -.539E+01 -.178E+01 -.147E+02 0.321E-04 -.417E-03 0.181E-03
-.810E+02 -.117E+03 0.249E+03 0.702E+02 0.840E+02 -.255E+03 0.108E+02 0.328E+02 0.556E+01 0.616E-04 -.273E-03 -.166E-03
-.305E+03 -.171E+03 -.277E+02 0.332E+03 0.157E+03 0.422E+01 -.263E+02 0.138E+02 0.235E+02 -.116E-03 -.191E-03 0.664E-04
-.143E+02 0.486E+02 -.611E+01 0.142E+02 -.502E+02 0.651E+01 0.101E+00 0.162E+01 -.398E+00 -.572E-03 -.391E-03 0.302E-03
0.925E+02 0.411E+02 -.201E+03 -.914E+02 -.564E+02 0.204E+03 -.113E+01 0.153E+02 -.320E+01 -.529E-04 -.433E-04 0.140E-03
-.490E+01 -.120E+03 0.633E+02 -.878E+01 0.121E+03 -.679E+02 0.137E+02 -.185E+00 0.469E+01 0.433E-03 -.204E-03 0.208E-03
-.324E+02 0.126E+03 0.453E+00 0.313E+02 -.126E+03 -.334E-01 0.107E+01 0.653E+00 -.464E+00 0.189E-03 -.954E-04 0.229E-03
-.637E+02 0.771E+02 -.209E+03 0.508E+02 -.823E+02 0.215E+03 0.133E+02 0.527E+01 -.565E+01 -.983E-04 -.264E-04 -.213E-03
-.690E+02 0.181E+03 0.992E+02 0.551E+02 -.182E+03 -.105E+03 0.139E+02 0.129E+01 0.601E+01 -.149E-05 0.256E-03 0.228E-03
0.431E+02 0.277E+02 -.718E+02 -.447E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.100E-04 -.184E-04 0.742E-04
0.823E+01 -.737E+02 -.427E+02 -.710E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.490E-05 0.179E-04 0.502E-04
0.445E+02 -.466E+02 0.772E+02 -.506E+02 0.499E+02 -.812E+02 0.613E+01 -.337E+01 0.394E+01 -.641E-04 0.167E-04 -.677E-04
0.257E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.719E+00 0.230E+01 -.482E+01 0.125E-04 -.275E-04 0.392E-04
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.466E+01 0.189E+01 0.197E+01 0.436E-04 -.391E-04 -.202E-04
0.486E+02 0.581E+02 0.411E+02 -.524E+02 -.598E+02 -.444E+02 0.386E+01 0.171E+01 0.328E+01 0.426E-05 -.324E-04 -.323E-04
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.401E-05 0.279E-05 -.801E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.228E+01 0.179E+01 -.450E+01 -.336E-05 0.858E-05 0.254E-04
0.219E+01 0.677E+02 0.277E+02 0.106E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.841E-05 0.355E-05 -.985E-05
0.635E+02 -.604E+02 0.931E+02 -.681E+02 0.645E+02 -.987E+02 0.458E+01 -.404E+01 0.565E+01 0.267E-04 -.285E-04 -.197E-04
0.112E+03 0.411E+00 -.449E+02 -.120E+03 -.229E+01 0.483E+02 0.736E+01 0.188E+01 -.336E+01 -.184E-04 -.639E-05 0.454E-04
-.135E+02 -.343E+02 0.482E+02 0.145E+02 0.352E+02 -.511E+02 -.102E+01 -.866E+00 0.285E+01 -.520E-04 -.261E-04 -.319E-04
0.700E+01 -.625E+02 -.270E+02 -.706E+01 0.650E+02 0.289E+02 0.603E-01 -.245E+01 -.189E+01 -.464E-04 -.284E-04 0.532E-04
-.154E+02 0.411E+02 -.850E+01 0.168E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.159E+01 0.628E-05 -.141E-03 0.541E-04
-.806E+01 0.226E+02 0.556E+02 0.817E+01 -.234E+02 -.586E+02 -.117E+00 0.731E+00 0.299E+01 -.354E-04 -.109E-03 -.918E-04
0.251E+02 0.597E+02 -.145E+01 -.271E+02 -.617E+02 0.201E+00 0.194E+01 0.205E+01 0.125E+01 0.158E-04 0.151E-04 0.290E-04
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.123E+01 -.399E-04 0.624E-05 0.190E-04
0.853E+02 -.191E+02 -.258E+02 -.920E+02 0.213E+02 0.247E+02 0.673E+01 -.223E+01 0.114E+01 0.610E-04 -.229E-04 0.405E-04
-.192E+02 -.434E+02 -.782E+02 0.226E+02 0.477E+02 0.829E+02 -.337E+01 -.423E+01 -.473E+01 -.429E-04 -.438E-04 -.326E-04
-.437E+02 -.385E+02 0.678E+02 0.485E+02 0.407E+02 -.728E+02 -.481E+01 -.215E+01 0.493E+01 0.227E-03 0.816E-04 -.213E-03
-.318E+01 -.540E+02 -.596E+02 0.431E+01 0.572E+02 0.659E+02 -.113E+01 -.319E+01 -.632E+01 0.593E-04 0.117E-03 0.289E-03
-.199E+02 -.101E+02 -.856E+02 0.193E+02 0.102E+02 0.909E+02 0.550E+00 -.938E-01 -.523E+01 -.182E-04 -.293E-04 0.301E-04
-.931E+02 0.162E+02 -.772E+01 0.980E+02 -.180E+02 0.687E+01 -.489E+01 0.181E+01 0.849E+00 -.183E-04 -.430E-04 -.275E-05
-.358E+02 -.622E+02 0.744E+02 0.388E+02 0.691E+02 -.773E+02 -.301E+01 -.686E+01 0.290E+01 0.983E-04 0.126E-03 -.685E-04
0.155E+02 -.379E+01 -.806E+02 -.155E+02 0.281E+01 0.859E+02 0.438E-01 0.984E+00 -.529E+01 0.271E-04 -.236E-04 0.596E-04
0.442E+02 0.252E+02 0.642E+01 -.474E+02 -.289E+02 -.875E+01 0.324E+01 0.366E+01 0.234E+01 0.847E-04 -.332E-04 0.909E-04
0.415E+02 -.641E+02 -.969E+01 -.436E+02 0.689E+02 0.890E+01 0.214E+01 -.481E+01 0.794E+00 0.365E-04 -.320E-05 0.665E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.867E+02 -.161E+02 0.165E+00 -.493E+01 0.214E+01 0.239E-05 -.324E-04 0.320E-04
0.447E+01 -.352E+02 -.734E+02 -.424E+01 0.357E+02 0.788E+02 -.230E+00 -.561E+00 -.532E+01 0.655E-06 -.216E-04 0.628E-04
0.623E+02 -.143E+02 -.426E+00 -.671E+02 0.120E+02 -.678E+00 0.474E+01 0.232E+01 0.110E+01 0.833E-05 -.215E-04 0.359E-04
-.354E+02 -.887E+02 0.867E+02 0.375E+02 0.949E+02 -.918E+02 -.207E+01 -.627E+01 0.505E+01 0.100E-05 -.594E-04 -.286E-04
-.369E+02 -.900E+02 -.712E+02 0.373E+02 0.960E+02 0.768E+02 -.344E+00 -.602E+01 -.568E+01 -.123E-04 -.119E-04 0.480E-04
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.151E+02 -.541E+02 -.721E+00 0.158E+00 0.298E+01 -.679E-05 -.278E-04 0.469E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 -.731E-04 -.209E-04 -.802E-06
0.379E+02 0.429E+02 -.444E+00 -.405E+02 -.442E+02 0.143E+01 0.263E+01 0.133E+01 -.987E+00 0.498E-04 0.290E-04 0.141E-04
0.760E+01 0.853E+00 0.517E+02 -.813E+01 0.938E+00 -.542E+02 0.541E+00 -.179E+01 0.249E+01 0.345E-04 -.202E-04 0.691E-04
0.385E+02 -.315E+01 -.269E+02 -.409E+02 0.514E+01 0.271E+02 0.231E+01 -.200E+01 -.206E+00 0.102E-03 -.348E-04 0.271E-04
0.191E+02 0.566E+02 -.248E+02 -.201E+02 -.594E+02 0.252E+02 0.110E+01 0.285E+01 -.396E+00 0.863E-04 0.846E-04 -.349E-04
-.276E+02 -.576E+02 -.551E+02 0.288E+02 0.641E+02 0.568E+02 -.130E+01 -.675E+01 -.169E+01 -.362E-04 -.144E-03 -.809E-04
-.748E+02 0.566E+02 -.450E+02 0.801E+02 -.605E+02 0.464E+02 -.554E+01 0.403E+01 -.150E+01 -.133E-03 0.989E-04 -.102E-03
-.699E+02 0.113E+02 0.646E+02 0.750E+02 -.972E+01 -.694E+02 -.516E+01 -.156E+01 0.478E+01 0.207E-04 0.468E-04 0.376E-04
-.347E+02 0.831E+02 -.332E+02 0.367E+02 -.886E+02 0.376E+02 -.196E+01 0.543E+01 -.435E+01 0.552E-05 0.501E-04 0.427E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.589E+02 -.320E+02 0.213E-12 0.469E-12 0.277E-12 -.390E+02 0.588E+02 0.321E+02 0.942E-03 -.394E-02 0.338E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15377 10.57524 4.64709 -0.008232 0.001566 -0.005411
7.71117 7.97012 3.91697 -0.005951 0.003272 -0.000382
3.80504 9.14974 3.16701 -0.002932 0.000427 0.000072
19.65439 12.74397 7.54178 0.002109 -0.010425 -0.001122
16.75729 11.58812 7.56524 0.009819 -0.008986 0.010527
18.15429 15.48543 7.54116 0.001756 0.004619 -0.000330
7.77041 9.83369 4.02016 0.020753 0.009675 0.025991
4.75145 10.74401 3.43351 -0.007981 0.003482 -0.006599
10.51509 10.81912 5.16246 0.018513 0.012430 -0.003348
13.18998 9.52784 5.17072 0.000263 -0.006472 -0.003073
10.94746 8.47682 7.02917 0.005365 0.000938 -0.009401
18.46941 11.46598 6.82625 -0.008862 0.008817 0.001289
19.58142 14.47662 6.86954 -0.012021 -0.013083 -0.011600
19.37942 8.41400 6.77044 -0.002564 -0.005938 0.009926
17.43237 6.38576 5.71263 0.010617 -0.002549 0.003313
17.27895 7.30177 8.63748 -0.083643 -0.045296 -0.072269
8.14878 10.49336 2.55209 -0.012686 -0.002860 -0.010520
8.97144 10.23963 5.08433 -0.024321 -0.009006 -0.018442
5.48418 11.25837 2.01711 0.008916 -0.008542 0.018476
3.69162 11.96679 3.83956 0.014006 -0.000789 -0.000549
18.39399 11.63234 5.18142 -0.002108 0.002701 0.011507
19.06260 9.97182 7.18826 0.007224 -0.007334 0.000177
19.45225 14.25996 5.21206 -0.004375 -0.002496 0.012714
21.00919 15.30482 7.10170 0.012846 0.036922 0.021128
11.55847 9.56142 5.78728 -0.001869 0.009486 -0.006045
10.07118 9.23101 8.30996 -0.024401 -0.010125 -0.021464
13.84946 11.12235 5.26183 -0.020651 -0.016542 0.036656
18.01940 7.36928 7.04183 0.008378 -0.003821 -0.044704
18.33191 7.67827 9.93551 0.383356 0.076184 0.252595
18.47964 5.12806 5.15046 -0.076435 0.111732 -0.038911
5.80457 10.00333 5.52432 0.004644 0.005598 -0.002408
6.38891 11.59237 5.00868 0.002451 -0.002758 -0.003462
7.38401 10.89870 2.09109 0.011357 -0.009271 0.005179
7.55590 7.50910 4.90403 -0.002883 0.001483 -0.004617
8.66284 7.59012 3.51521 -0.001302 -0.005974 0.000755
6.90794 7.63044 3.24522 0.001616 -0.004766 0.003219
3.01022 9.27443 2.41549 0.001006 0.002668 0.000774
3.33799 8.79503 4.09926 -0.003509 0.000239 0.000999
4.47694 8.35339 2.81276 -0.000992 -0.001838 0.000223
4.92988 11.72312 1.37105 -0.015572 0.009670 -0.011871
2.84011 11.71846 4.22952 -0.008155 -0.005251 0.005420
11.00801 11.22008 3.81412 -0.003260 -0.002520 0.014751
10.48099 11.99660 6.07865 -0.001925 -0.008589 -0.003951
13.90979 8.47856 5.95981 -0.002310 0.006618 -0.009021
13.25253 9.17972 3.71885 -0.005066 -0.000217 0.007740
10.00401 7.49391 6.42315 0.000697 -0.000905 -0.000043
12.13164 7.79118 7.61672 0.002904 0.000157 0.003770
9.12247 9.56004 8.14264 0.013576 -0.007635 0.002111
10.54952 9.84131 8.96834 0.005014 0.015459 0.014400
14.53704 11.42007 4.57383 0.021118 0.008881 -0.011904
14.02013 11.56710 6.16167 -0.003010 -0.007673 -0.037218
19.53050 12.77305 8.63800 0.006913 0.004588 0.003048
20.67679 12.36965 7.35405 -0.000751 0.006759 -0.000240
18.76751 12.47710 4.85222 -0.005163 -0.003028 0.002979
16.75889 11.39185 8.64793 0.005599 0.002501 0.000726
16.09872 10.84646 7.08799 0.002561 -0.003859 0.010093
16.32252 12.58581 7.39868 -0.003233 0.004320 -0.000217
18.13213 16.49356 7.09945 -0.001847 0.004622 -0.000977
18.21587 15.59667 8.63514 0.001888 0.001555 0.001368
17.19216 15.00253 7.31353 -0.003226 0.000139 0.000245
19.69463 15.00714 4.64276 0.003500 0.005669 -0.006990
21.02035 16.00425 7.77332 0.001041 -0.017854 -0.020257
19.72382 8.31237 5.31869 0.003913 0.001211 0.003663
20.55486 8.00636 7.59319 -0.000392 0.001455 -0.004316
16.17856 5.74862 6.20727 -0.002079 -0.000602 -0.003952
17.18699 7.24417 4.51994 0.004125 -0.001148 -0.000769
16.16046 8.28729 8.73459 0.001766 -0.009342 -0.011066
16.76425 5.91186 8.81516 0.009849 0.007182 -0.010349
18.52943 8.65341 10.16773 -0.055348 -0.194993 -0.058884
19.14768 7.09471 10.14200 -0.238047 0.156333 -0.068851
19.21796 5.35191 4.48799 0.016946 -0.004397 -0.016436
18.76478 4.37454 5.76810 0.030696 -0.082473 0.056135
-----------------------------------------------------------------------------------
total drift: -0.012359 -0.016977 0.026958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5091319450 eV
energy without entropy= -383.5592205745 energy(sigma->0) = -383.52582815
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.235 1.894
16 0.680 0.982 0.239 1.900
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.193 0.006 3.173
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.238 0.014 3.212
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 754.071
User time (sec): 661.250
System time (sec): 92.821
Elapsed time (sec): 755.752
Maximum memory used (kb): 1304704.
Average memory used (kb): N/A
Minor page faults: 390775
Major page faults: 0
Voluntary context switches: 14659