iterations/neb0_image02_iter45_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 07:36:39
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.399 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.506- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 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 0.344- 45 1.49 44 1.49 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 0.456- 22 1.65 21 1.66 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 0.452- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.72 28 1.75
16 0.576 0.365 0.575- 67 1.49 68 1.49 29 1.74 28 1.75
17 0.271 0.524 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 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.613 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 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 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.73 15 1.75 16 1.75
29 0.612 0.384 0.662- 70 1.01 69 1.01 16 1.74
30 0.616 0.256 0.342- 71 1.02 72 1.02 15 1.72
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.49
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.389 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.323- 21 0.98
55 0.558 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 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 0.507- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.433 0.678- 29 1.01
70 0.638 0.355 0.676- 29 1.01
71 0.640 0.268 0.299- 30 1.02
72 0.625 0.218 0.384- 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)
0.205135720 0.528998980 0.309613480
0.256989870 0.398537460 0.261510760
0.126752720 0.457442490 0.211240740
0.655228860 0.637336020 0.502569990
0.558788440 0.579394160 0.505549670
0.605092790 0.774516100 0.502880730
0.258972440 0.491687870 0.268310980
0.158326790 0.537145790 0.228899430
0.350653330 0.541200720 0.344446050
0.439593940 0.476007350 0.344203280
0.365188540 0.423973350 0.468869240
0.615696410 0.573330350 0.455546770
0.652614180 0.723944390 0.457871570
0.646077670 0.420835580 0.451706230
0.581380700 0.319316080 0.380824400
0.575804980 0.364782900 0.574807090
0.271460520 0.523796250 0.169834910
0.299300480 0.511911800 0.338658940
0.182591270 0.562607140 0.134304960
0.123141070 0.598196930 0.256746120
0.612524350 0.581854290 0.345914540
0.635819310 0.498811330 0.479290480
0.648382090 0.712960330 0.347327020
0.700108680 0.765799200 0.472899190
0.385462760 0.478371530 0.386045700
0.335597490 0.461181780 0.554134480
0.461586340 0.555665980 0.350211580
0.600856100 0.368432010 0.469273470
0.611630720 0.384103490 0.661991320
0.615547190 0.256352860 0.342373340
0.193554950 0.500349000 0.368029670
0.213173320 0.579828560 0.333466040
0.246346540 0.544924320 0.139079020
0.251761150 0.375051180 0.326958250
0.288667270 0.379275840 0.234858970
0.230232260 0.381716250 0.216618150
0.100346470 0.463957080 0.160966680
0.111084670 0.439829920 0.273376500
0.149147100 0.417580670 0.187647050
0.164059000 0.586266610 0.091582640
0.094679940 0.585643270 0.282433460
0.367053390 0.561262020 0.254934530
0.349419570 0.599799550 0.405361650
0.463576430 0.423698610 0.396746540
0.441687350 0.458549920 0.247762800
0.333805250 0.374854770 0.428159820
0.404639400 0.389470690 0.507716780
0.304079480 0.477699340 0.542540850
0.351346990 0.492263820 0.597767690
0.484792630 0.570734360 0.304870980
0.467022420 0.578417650 0.409719470
0.651197840 0.638691560 0.575637840
0.689399310 0.619109590 0.489920000
0.625391740 0.623695810 0.323485510
0.558449570 0.570048630 0.577817470
0.537218430 0.541921230 0.473622160
0.544053120 0.629002180 0.493568170
0.604349260 0.824849390 0.473138000
0.607105970 0.780154600 0.575849910
0.572997130 0.750425880 0.487744770
0.656551600 0.750291940 0.309258760
0.700591180 0.800348300 0.517962220
0.657445790 0.415710280 0.354547520
0.685314820 0.400486400 0.506535680
0.539343040 0.288040350 0.413811980
0.572962670 0.362491800 0.301306710
0.538501850 0.413796550 0.582912860
0.559105690 0.295050380 0.587838260
0.617374640 0.432616130 0.677678060
0.638159650 0.355006890 0.676409090
0.640278680 0.267536270 0.298612180
0.625104590 0.218360790 0.383697010
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)
0.20513572 0.52899898 0.30961348
0.25698987 0.39853746 0.26151076
0.12675272 0.45744249 0.21124074
0.65522886 0.63733602 0.50256999
0.55878844 0.57939416 0.50554967
0.60509279 0.77451610 0.50288073
0.25897244 0.49168787 0.26831098
0.15832679 0.53714579 0.22889943
0.35065333 0.54120072 0.34444605
0.43959394 0.47600735 0.34420328
0.36518854 0.42397335 0.46886924
0.61569641 0.57333035 0.45554677
0.65261418 0.72394439 0.45787157
0.64607767 0.42083558 0.45170623
0.58138070 0.31931608 0.38082440
0.57580498 0.36478290 0.57480709
0.27146052 0.52379625 0.16983491
0.29930048 0.51191180 0.33865894
0.18259127 0.56260714 0.13430496
0.12314107 0.59819693 0.25674612
0.61252435 0.58185429 0.34591454
0.63581931 0.49881133 0.47929048
0.64838209 0.71296033 0.34732702
0.70010868 0.76579920 0.47289919
0.38546276 0.47837153 0.38604570
0.33559749 0.46118178 0.55413448
0.46158634 0.55566598 0.35021158
0.60085610 0.36843201 0.46927347
0.61163072 0.38410349 0.66199132
0.61554719 0.25635286 0.34237334
0.19355495 0.50034900 0.36802967
0.21317332 0.57982856 0.33346604
0.24634654 0.54492432 0.13907902
0.25176115 0.37505118 0.32695825
0.28866727 0.37927584 0.23485897
0.23023226 0.38171625 0.21661815
0.10034647 0.46395708 0.16096668
0.11108467 0.43982992 0.27337650
0.14914710 0.41758067 0.18764705
0.16405900 0.58626661 0.09158264
0.09467994 0.58564327 0.28243346
0.36705339 0.56126202 0.25493453
0.34941957 0.59979955 0.40536165
0.46357643 0.42369861 0.39674654
0.44168735 0.45854992 0.24776280
0.33380525 0.37485477 0.42815982
0.40463940 0.38947069 0.50771678
0.30407948 0.47769934 0.54254085
0.35134699 0.49226382 0.59776769
0.48479263 0.57073436 0.30487098
0.46702242 0.57841765 0.40971947
0.65119784 0.63869156 0.57563784
0.68939931 0.61910959 0.48992000
0.62539174 0.62369581 0.32348551
0.55844957 0.57004863 0.57781747
0.53721843 0.54192123 0.47362216
0.54405312 0.62900218 0.49356817
0.60434926 0.82484939 0.47313800
0.60710597 0.78015460 0.57584991
0.57299713 0.75042588 0.48774477
0.65655160 0.75029194 0.30925876
0.70059118 0.80034830 0.51796222
0.65744579 0.41571028 0.35454752
0.68531482 0.40048640 0.50653568
0.53934304 0.28804035 0.41381198
0.57296267 0.36249180 0.30130671
0.53850185 0.41379655 0.58291286
0.55910569 0.29505038 0.58783826
0.61737464 0.43261613 0.67767806
0.63815965 0.35500689 0.67640909
0.64027868 0.26753627 0.29861218
0.62510459 0.21836079 0.38369701
position of ions in cartesian coordinates (Angst):
6.15407160 10.57997960 4.64420220
7.70969610 7.97074920 3.92266140
3.80258160 9.14884980 3.16861110
19.65686580 12.74672040 7.53854985
16.76365320 11.58788320 7.58324505
18.15278370 15.49032200 7.54321095
7.76917320 9.83375740 4.02466470
4.74980370 10.74291580 3.43349145
10.51959990 10.82401440 5.16669075
13.18781820 9.52014700 5.16304920
10.95565620 8.47946700 7.03303860
18.47089230 11.46660700 6.83320155
19.57842540 14.47888780 6.86807355
19.38233010 8.41671160 6.77559345
17.44142100 6.38632160 5.71236600
17.27414940 7.29565800 8.62210635
8.14381560 10.47592500 2.54752365
8.97901440 10.23823600 5.07988410
5.47773810 11.25214280 2.01457440
3.69423210 11.96393860 3.85119180
18.37573050 11.63708580 5.18871810
19.07457930 9.97622660 7.18935720
19.45146270 14.25920660 5.20990530
21.00326040 15.31598400 7.09348785
11.56388280 9.56743060 5.79068550
10.06792470 9.22363560 8.31201720
13.84759020 11.11331960 5.25317370
18.02568300 7.36864020 7.03910205
18.34892160 7.68206980 9.92986980
18.46641570 5.12705720 5.13560010
5.80664850 10.00698000 5.52044505
6.39519960 11.59657120 5.00199060
7.39039620 10.89848640 2.08618530
7.55283450 7.50102360 4.90437375
8.66001810 7.58551680 3.52288455
6.90696780 7.63432500 3.24927225
3.01039410 9.27914160 2.41450020
3.33254010 8.79659840 4.10064750
4.47441300 8.35161340 2.81470575
4.92177000 11.72533220 1.37373960
2.84039820 11.71286540 4.23650190
11.01160170 11.22524040 3.82401795
10.48258710 11.99599100 6.08042475
13.90729290 8.47397220 5.95119810
13.25062050 9.17099840 3.71644200
10.01415750 7.49709540 6.42239730
12.13918200 7.78941380 7.61575170
9.12238440 9.55398680 8.13811275
10.54040970 9.84527640 8.96651535
14.54377890 11.41468720 4.57306470
14.01067260 11.56835300 6.14579205
19.53593520 12.77383120 8.63456760
20.68197930 12.38219180 7.34880000
18.76175220 12.47391620 4.85228265
16.75348710 11.40097260 8.66726205
16.11655290 10.83842460 7.10433240
16.32159360 12.58004360 7.40352255
18.13047780 16.49698780 7.09707000
18.21317910 15.60309200 8.63774865
17.18991390 15.00851760 7.31617155
19.69654800 15.00583880 4.63888140
21.01773540 16.00696600 7.76943330
19.72337370 8.31420560 5.31821280
20.55944460 8.00972800 7.59803520
16.18029120 5.76080700 6.20717970
17.18888010 7.24983600 4.51960065
16.15505550 8.27593100 8.74369290
16.77317070 5.90100760 8.81757390
18.52123920 8.65232260 10.16517090
19.14478950 7.10013780 10.14613635
19.20836040 5.35072540 4.47918270
18.75313770 4.36721580 5.75545515
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2386
Maximum index for augmentation-charges 1426 (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) : 0.1448392E+04 (-0.4419552E+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 = 13987.66098078
-Hartree energ DENC = -19505.51223674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79475385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01171601
eigenvalues EBANDS = -1103.41267004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.39249605 eV
energy without entropy = 1448.38078004 energy(sigma->0) = 1448.38859071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223974E+04 (-0.1146945E+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 = 13987.66098078
-Hartree energ DENC = -19505.51223674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79475385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05585850
eigenvalues EBANDS = -2327.43096416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.41834442 eV
energy without entropy = 224.36248592 energy(sigma->0) = 224.39972492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5874392E+03 (-0.5843019E+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 = 13987.66098078
-Hartree energ DENC = -19505.51223674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79475385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03442135
eigenvalues EBANDS = -2914.84875511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.02088369 eV
energy without entropy = -363.05530503 energy(sigma->0) = -363.03235747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7049454E+02 (-0.7026477E+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 = 13987.66098078
-Hartree energ DENC = -19505.51223674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79475385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03976359
eigenvalues EBANDS = -2985.34863279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51541913 eV
energy without entropy = -433.55518271 energy(sigma->0) = -433.52867366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1582830E+01 (-0.1580226E+01)
number of electron 184.0000024 magnetization
augmentation part 8.2898420 magnetization
Broyden mixing:
rms(total) = 0.42635E+01 rms(broyden)= 0.42610E+01
rms(prec ) = 0.44237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -19505.51223674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79475385
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04000228
eigenvalues EBANDS = -2986.93170141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09824905 eV
energy without entropy = -435.13825133 energy(sigma->0) = -435.11158314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602170E+02 (-0.1482073E+02)
number of electron 184.0000026 magnetization
augmentation part 6.3944700 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -19934.48863577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12156591
PAW double counting = 10125.52014937 -9980.03310144
entropy T*S EENTRO = 0.05052232
eigenvalues EBANDS = -2532.14973199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07654523 eV
energy without entropy = -389.12706755 energy(sigma->0) = -389.09338601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3487577E+01 (-0.1287368E+01)
number of electron 184.0000027 magnetization
augmentation part 6.1029874 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20077.14674260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34199242
PAW double counting = 15022.73197916 -14877.96910395
entropy T*S EENTRO = 0.04676541
eigenvalues EBANDS = -2393.49654474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58896793 eV
energy without entropy = -385.63573333 energy(sigma->0) = -385.60455639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1437446E+01 (-0.2515548E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1975526 magnetization
Broyden mixing:
rms(total) = 0.43436E+00 rms(broyden)= 0.43428E+00
rms(prec ) = 0.45412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
2.2299 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20150.43725139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34769320
PAW double counting = 17248.35051638 -17103.79977514
entropy T*S EENTRO = 0.04034308
eigenvalues EBANDS = -2322.55573479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15152229 eV
energy without entropy = -384.19186537 energy(sigma->0) = -384.16496998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5560502E+00 (-0.1325970E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1760476 magnetization
Broyden mixing:
rms(total) = 0.12586E+00 rms(broyden)= 0.12569E+00
rms(prec ) = 0.14522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.3006 1.0204 1.0204 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20230.93964772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36820269
PAW double counting = 18868.03543469 -18723.78004072
entropy T*S EENTRO = 0.03251747
eigenvalues EBANDS = -2245.21462492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59547213 eV
energy without entropy = -383.62798960 energy(sigma->0) = -383.60631129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7847615E-01 (-0.2972496E-01)
number of electron 184.0000027 magnetization
augmentation part 6.1593120 magnetization
Broyden mixing:
rms(total) = 0.99646E-01 rms(broyden)= 0.99480E-01
rms(prec ) = 0.11569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
2.2851 1.1954 0.8862 0.8862 0.6887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20251.49686831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01524138
PAW double counting = 19000.00562335 -18855.73718314
entropy T*S EENTRO = 0.04310042
eigenvalues EBANDS = -2225.24959607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51699599 eV
energy without entropy = -383.56009641 energy(sigma->0) = -383.53136280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2208216E-01 (-0.7262755E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1595776 magnetization
Broyden mixing:
rms(total) = 0.81758E-01 rms(broyden)= 0.81605E-01
rms(prec ) = 0.98097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
2.2617 1.3084 1.0773 1.0773 0.9281 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20260.38530806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16916880
PAW double counting = 18999.95675762 -18855.65220641
entropy T*S EENTRO = 0.05180524
eigenvalues EBANDS = -2216.53781739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49491383 eV
energy without entropy = -383.54671907 energy(sigma->0) = -383.51218224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2487668E-01 (-0.4351287E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1582695 magnetization
Broyden mixing:
rms(total) = 0.72063E-01 rms(broyden)= 0.71849E-01
rms(prec ) = 0.87241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2073
2.1523 2.1523 1.0716 1.0716 0.8358 0.8358 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20272.94036447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38952571
PAW double counting = 18997.98468888 -18853.63467016
entropy T*S EENTRO = 0.05004342
eigenvalues EBANDS = -2204.22194692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47003715 eV
energy without entropy = -383.52008058 energy(sigma->0) = -383.48671829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1489749E-01 (-0.1099454E-01)
number of electron 184.0000027 magnetization
augmentation part 6.1567940 magnetization
Broyden mixing:
rms(total) = 0.76678E-01 rms(broyden)= 0.76401E-01
rms(prec ) = 0.88873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
2.0941 2.0941 1.0428 1.0428 0.9256 0.9256 0.3469 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20290.79936851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69172819
PAW double counting = 18983.35566449 -18838.95629007
entropy T*S EENTRO = 0.05450227
eigenvalues EBANDS = -2186.70406243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45513967 eV
energy without entropy = -383.50964194 energy(sigma->0) = -383.47330709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7160135E-02 (-0.6998185E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1556472 magnetization
Broyden mixing:
rms(total) = 0.34971E-01 rms(broyden)= 0.34862E-01
rms(prec ) = 0.46833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.5430 2.5430 1.0865 1.0865 0.9262 0.9262 0.8081 0.3080 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20292.96976228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73387432
PAW double counting = 18987.47025375 -18843.07240526
entropy T*S EENTRO = 0.05043993
eigenvalues EBANDS = -2184.56306637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44797953 eV
energy without entropy = -383.49841946 energy(sigma->0) = -383.46479284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2316724E-02 (-0.1173310E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1527523 magnetization
Broyden mixing:
rms(total) = 0.29166E-01 rms(broyden)= 0.29065E-01
rms(prec ) = 0.37012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.7216 2.7216 1.1560 1.1560 1.0683 1.0683 0.7573 0.7573 0.2999 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20310.57616383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98653050
PAW double counting = 18960.42171358 -18815.98390539
entropy T*S EENTRO = 0.04824434
eigenvalues EBANDS = -2167.24476839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44566281 eV
energy without entropy = -383.49390715 energy(sigma->0) = -383.46174426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5917740E-02 (-0.9929844E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1516171 magnetization
Broyden mixing:
rms(total) = 0.29054E-01 rms(broyden)= 0.28973E-01
rms(prec ) = 0.34814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
3.1031 2.5419 1.0711 1.0711 1.1159 1.1159 0.9168 0.7717 0.3752 0.3023
0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20319.43305040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09245804
PAW double counting = 18948.96821553 -18804.52304238
entropy T*S EENTRO = 0.05058617
eigenvalues EBANDS = -2158.50943388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45158055 eV
energy without entropy = -383.50216672 energy(sigma->0) = -383.46844260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2132535E-02 (-0.5915168E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1515471 magnetization
Broyden mixing:
rms(total) = 0.12874E-01 rms(broyden)= 0.12797E-01
rms(prec ) = 0.18272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2033
3.4926 2.4877 1.2257 1.2257 1.0887 1.0887 1.0081 1.0081 0.8115 0.4002
0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20323.60933684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13595768
PAW double counting = 18944.40210798 -18799.95271938
entropy T*S EENTRO = 0.04882273
eigenvalues EBANDS = -2154.38123163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45371308 eV
energy without entropy = -383.50253581 energy(sigma->0) = -383.46998733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1336750E-01 (-0.3648782E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1512248 magnetization
Broyden mixing:
rms(total) = 0.17001E-01 rms(broyden)= 0.16956E-01
rms(prec ) = 0.19833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
4.6636 2.5035 2.0783 1.0098 1.0098 1.1521 1.1521 0.9582 0.8591 0.7171
0.4408 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20332.65931335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19996793
PAW double counting = 18933.53166990 -18789.07788942
entropy T*S EENTRO = 0.04892461
eigenvalues EBANDS = -2145.41312663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46708059 eV
energy without entropy = -383.51600520 energy(sigma->0) = -383.48338879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8727463E-02 (-0.2667838E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1506764 magnetization
Broyden mixing:
rms(total) = 0.87206E-02 rms(broyden)= 0.86776E-02
rms(prec ) = 0.10041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
4.8379 2.4069 2.3043 1.0744 1.0744 1.1180 1.1180 0.8587 0.8587 0.8863
0.7761 0.4331 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20339.40720284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23718877
PAW double counting = 18921.66021785 -18777.20410871
entropy T*S EENTRO = 0.04954951
eigenvalues EBANDS = -2138.71413901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47580805 eV
energy without entropy = -383.52535756 energy(sigma->0) = -383.49232455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4762509E-02 (-0.8799355E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1508773 magnetization
Broyden mixing:
rms(total) = 0.71548E-02 rms(broyden)= 0.71527E-02
rms(prec ) = 0.83039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
5.3569 2.4755 2.4755 1.2132 1.2132 1.0748 1.0103 1.0103 0.8537 0.8537
0.8438 0.8438 0.4355 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20340.66569642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23953086
PAW double counting = 18924.12798375 -18779.67250722
entropy T*S EENTRO = 0.04929898
eigenvalues EBANDS = -2137.46186688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48057056 eV
energy without entropy = -383.52986954 energy(sigma->0) = -383.49700355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5619293E-02 (-0.4061567E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1506012 magnetization
Broyden mixing:
rms(total) = 0.76664E-02 rms(broyden)= 0.76459E-02
rms(prec ) = 0.86035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
6.1500 2.7361 2.4112 1.4951 1.4951 1.0117 1.0117 1.0653 1.0653 0.8799
0.8799 0.7749 0.7749 0.4379 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20342.13488973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23762944
PAW double counting = 18927.09052785 -18782.63511437
entropy T*S EENTRO = 0.04966583
eigenvalues EBANDS = -2135.99669525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48618985 eV
energy without entropy = -383.53585568 energy(sigma->0) = -383.50274513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6118428E-02 (-0.4297417E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1504549 magnetization
Broyden mixing:
rms(total) = 0.52710E-02 rms(broyden)= 0.52293E-02
rms(prec ) = 0.59247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
6.7978 2.9644 2.4147 1.4187 1.4187 1.3908 1.0517 1.0517 0.9047 0.9047
0.9854 0.9854 0.6947 0.6947 0.4390 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20343.36619463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23108743
PAW double counting = 18931.11714593 -18786.66050385
entropy T*S EENTRO = 0.04905260
eigenvalues EBANDS = -2134.76558214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49230828 eV
energy without entropy = -383.54136088 energy(sigma->0) = -383.50865915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2288259E-02 (-0.1226550E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1506625 magnetization
Broyden mixing:
rms(total) = 0.19162E-02 rms(broyden)= 0.19002E-02
rms(prec ) = 0.23493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
7.1357 3.3716 2.2599 1.9293 1.3923 1.2722 1.2722 1.0903 1.0059 1.0059
0.9229 0.9229 0.8336 0.7262 0.7262 0.3018 0.3018 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20343.70339604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22624943
PAW double counting = 18930.97464260 -18786.51760131
entropy T*S EENTRO = 0.04932469
eigenvalues EBANDS = -2134.42650230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49459654 eV
energy without entropy = -383.54392123 energy(sigma->0) = -383.51103810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2700296E-02 (-0.1596931E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1504873 magnetization
Broyden mixing:
rms(total) = 0.23349E-02 rms(broyden)= 0.23282E-02
rms(prec ) = 0.25936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
7.4278 3.7524 2.2356 1.8722 1.8722 1.3199 1.0645 1.0645 1.1184 1.1184
0.8882 0.8882 0.9203 0.9203 0.6869 0.6869 0.4388 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20343.93314486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22141654
PAW double counting = 18932.17531820 -18787.71838079
entropy T*S EENTRO = 0.04931414
eigenvalues EBANDS = -2134.19450645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49729683 eV
energy without entropy = -383.54661097 energy(sigma->0) = -383.51373488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1013638E-02 (-0.3414250E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1504191 magnetization
Broyden mixing:
rms(total) = 0.15192E-02 rms(broyden)= 0.15175E-02
rms(prec ) = 0.17302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
7.7651 4.2334 2.4020 2.4020 1.6360 1.6360 1.1872 1.1872 0.9368 0.9368
0.9826 0.9826 0.9192 0.8772 0.8772 0.6903 0.6903 0.4389 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.03352724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21960706
PAW double counting = 18932.56594217 -18788.10913585
entropy T*S EENTRO = 0.04933840
eigenvalues EBANDS = -2134.09322139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49831047 eV
energy without entropy = -383.54764887 energy(sigma->0) = -383.51475660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7501831E-03 (-0.4119994E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1504110 magnetization
Broyden mixing:
rms(total) = 0.11732E-02 rms(broyden)= 0.11637E-02
rms(prec ) = 0.13185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
7.9316 4.3964 2.4343 2.4343 1.7218 1.7218 1.1508 1.1508 0.9201 0.9201
0.9997 0.9997 1.0084 0.9343 0.9343 0.7023 0.7023 0.7003 0.3018 0.3018
0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.08629000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21786249
PAW double counting = 18932.66584905 -18788.20883946
entropy T*S EENTRO = 0.04921378
eigenvalues EBANDS = -2134.03954289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49906065 eV
energy without entropy = -383.54827443 energy(sigma->0) = -383.51546525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2173626E-03 (-0.5409640E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1504160 magnetization
Broyden mixing:
rms(total) = 0.78749E-03 rms(broyden)= 0.78743E-03
rms(prec ) = 0.89191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
8.1349 4.9309 2.5948 2.5948 1.8785 1.8785 1.1929 1.1929 1.1553 1.1553
0.9386 0.9386 0.9997 0.9997 0.9705 0.8397 0.8397 0.6852 0.6852 0.3018
0.3018 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.11199779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21775515
PAW double counting = 18932.66543746 -18788.20848181
entropy T*S EENTRO = 0.04923815
eigenvalues EBANDS = -2134.01391555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49927802 eV
energy without entropy = -383.54851617 energy(sigma->0) = -383.51569073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2741938E-03 (-0.1082355E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1504141 magnetization
Broyden mixing:
rms(total) = 0.42962E-03 rms(broyden)= 0.42863E-03
rms(prec ) = 0.48726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
8.3790 5.2542 2.6992 2.6540 1.8728 1.8728 1.2697 1.2697 1.1872 1.1872
1.0189 1.0189 0.9365 0.9365 0.9942 0.8991 0.8991 0.7746 0.6904 0.6904
0.3018 0.3018 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.14217260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21768129
PAW double counting = 18932.46206183 -18788.00516293
entropy T*S EENTRO = 0.04925435
eigenvalues EBANDS = -2133.98390054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49955221 eV
energy without entropy = -383.54880657 energy(sigma->0) = -383.51597033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9137870E-04 (-0.2973421E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1504253 magnetization
Broyden mixing:
rms(total) = 0.21745E-03 rms(broyden)= 0.21489E-03
rms(prec ) = 0.25579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
8.4852 5.5641 2.9104 2.5283 1.9556 1.9556 1.4337 1.4337 1.1984 1.1359
1.1359 0.9384 0.9384 1.0216 1.0216 0.9579 0.9579 0.8016 0.8016 0.6943
0.6943 0.3018 0.3018 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.15353868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21755430
PAW double counting = 18932.25287022 -18787.79595290
entropy T*S EENTRO = 0.04927497
eigenvalues EBANDS = -2133.97253788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49964359 eV
energy without entropy = -383.54891856 energy(sigma->0) = -383.51606858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6705067E-04 (-0.2242995E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1504311 magnetization
Broyden mixing:
rms(total) = 0.14310E-03 rms(broyden)= 0.14290E-03
rms(prec ) = 0.17117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
8.5529 5.7415 3.1705 2.4317 1.9208 1.9208 1.4759 1.4759 1.4293 1.1558
1.1558 0.9370 0.9370 1.0305 1.0305 0.3018 0.3018 0.9299 0.9299 0.4389
0.8577 0.8577 0.6933 0.6933 0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.16714920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21767552
PAW double counting = 18932.13727719 -18787.68038457
entropy T*S EENTRO = 0.04927949
eigenvalues EBANDS = -2133.95909547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49971064 eV
energy without entropy = -383.54899013 energy(sigma->0) = -383.51613714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3871198E-04 (-0.1409112E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1504278 magnetization
Broyden mixing:
rms(total) = 0.14039E-03 rms(broyden)= 0.14011E-03
rms(prec ) = 0.15711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
8.6287 6.0045 3.3542 2.3950 2.3950 1.8907 1.8907 1.2955 1.2955 0.9380
0.9380 1.0329 1.0329 1.1168 1.1168 1.0314 1.0314 0.3018 0.3018 0.4389
1.0010 0.8775 0.8775 0.8245 0.6928 0.6928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.17991004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21790284
PAW double counting = 18932.09516471 -18787.63830140
entropy T*S EENTRO = 0.04927697
eigenvalues EBANDS = -2133.94656880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49974935 eV
energy without entropy = -383.54902632 energy(sigma->0) = -383.51617501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2142571E-04 (-0.7160528E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1504207 magnetization
Broyden mixing:
rms(total) = 0.78214E-04 rms(broyden)= 0.78032E-04
rms(prec ) = 0.91193E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
8.7765 6.2869 3.9404 2.5042 2.5042 1.9994 1.9994 1.4700 1.4700 1.0946
1.0946 0.9385 0.9385 0.9996 0.9996 1.1535 1.0513 1.0513 0.3018 0.3018
0.9430 0.9430 0.4389 0.8145 0.8145 0.6928 0.6928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.18467640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21792434
PAW double counting = 18932.14032790 -18787.68349263
entropy T*S EENTRO = 0.04927633
eigenvalues EBANDS = -2133.94181671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49977078 eV
energy without entropy = -383.54904711 energy(sigma->0) = -383.51619622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1474444E-04 (-0.7250798E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1504199 magnetization
Broyden mixing:
rms(total) = 0.87642E-04 rms(broyden)= 0.87578E-04
rms(prec ) = 0.94513E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
8.8042 6.5683 4.1513 2.6430 2.4724 1.8766 1.8766 1.2388 1.2388 1.2823
1.2823 1.3250 1.2177 1.2177 0.9368 0.9368 1.0091 1.0091 0.3018 0.3018
0.9438 0.9438 0.4389 0.8395 0.8395 0.6925 0.6925 0.7825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.18827595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21787539
PAW double counting = 18932.14577571 -18787.68893003
entropy T*S EENTRO = 0.04927444
eigenvalues EBANDS = -2133.93819146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49978552 eV
energy without entropy = -383.54905996 energy(sigma->0) = -383.51621034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5207716E-05 (-0.2457517E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1504199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.66098078
-Hartree energ DENC = -20344.18932297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21784532
PAW double counting = 18932.12635037 -18787.66948994
entropy T*S EENTRO = 0.04927459
eigenvalues EBANDS = -2133.93713448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49979073 eV
energy without entropy = -383.54906532 energy(sigma->0) = -383.51621560
--------------------------------------------------------------------------------------------------------
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 -57.5924 2 -57.4097 3 -57.9726 4 -57.6492 5 -57.5767
6 -58.0244 7 -93.0717 8 -93.5226 9 -93.0533 10 -92.7902
11 -92.7770 12 -93.1836 13 -93.5778 14 -93.1422 15 -92.7985
16 -92.8457 17 -79.3705 18 -79.7133 19 -80.4299 20 -80.2548
21 -79.5024 22 -79.8275 23 -80.4883 24 -80.2920 25 -71.9841
26 -72.2246 27 -72.2695 28 -71.9552 29 -72.1921 30 -72.3071
31 -41.7177 32 -41.6253 33 -43.4332 34 -41.2109 35 -41.1645
36 -41.2715 37 -41.7672 38 -41.7996 39 -41.7335 40 -44.7417
41 -44.6890 42 -39.7795 43 -39.7772 44 -39.7121 45 -39.8036
46 -39.6982 47 -39.8217 48 -42.9300 49 -42.9215 50 -42.9128
51 -43.0026 52 -41.7755 53 -41.6850 54 -43.5331 55 -41.3890
56 -41.3316 57 -41.4652 58 -41.8122 59 -41.8452 60 -41.7930
61 -44.7981 62 -44.7630 63 -39.8789 64 -39.8328 65 -39.8119
66 -39.7652 67 -39.7890 68 -39.8189 69 -42.9692 70 -43.0181
71 -43.0392 72 -42.9973
E-fermi : -5.1999 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0520 2.00000
2 -25.0060 2.00000
3 -24.5110 2.00000
4 -24.4556 2.00000
5 -24.1609 2.00000
6 -24.0578 2.00000
7 -23.6543 2.00000
8 -23.5304 2.00000
9 -20.5253 2.00000
10 -20.5250 2.00000
11 -20.3424 2.00000
12 -20.3325 2.00000
13 -19.5923 2.00000
14 -19.5452 2.00000
15 -17.2957 2.00000
16 -17.2318 2.00000
17 -16.8086 2.00000
18 -16.7048 2.00000
19 -16.4082 2.00000
20 -16.2776 2.00000
21 -13.7167 2.00000
22 -13.5961 2.00000
23 -13.3754 2.00000
24 -13.2432 2.00000
25 -12.8160 2.00000
26 -12.7717 2.00000
27 -12.5589 2.00000
28 -12.5128 2.00000
29 -12.2697 2.00000
30 -12.1609 2.00000
31 -11.7067 2.00000
32 -11.6414 2.00000
33 -11.4320 2.00000
34 -11.3901 2.00000
35 -11.3424 2.00000
36 -11.2908 2.00000
37 -10.5646 2.00000
38 -10.5289 2.00000
39 -10.2408 2.00000
40 -10.1877 2.00000
41 -10.0044 2.00000
42 -9.9325 2.00000
43 -9.8543 2.00000
44 -9.7912 2.00000
45 -9.6613 2.00000
46 -9.6323 2.00000
47 -9.5573 2.00000
48 -9.4997 2.00000
49 -9.4604 2.00000
50 -9.3904 2.00000
51 -9.2850 2.00000
52 -9.1763 2.00000
53 -9.1485 2.00000
54 -9.0939 2.00000
55 -9.0763 2.00000
56 -8.9501 2.00000
57 -8.7986 2.00000
58 -8.7256 2.00000
59 -8.6424 2.00000
60 -8.6395 2.00000
61 -8.4825 2.00000
62 -8.4461 2.00000
63 -8.2356 2.00000
64 -8.1917 2.00000
65 -8.1107 2.00000
66 -8.0844 2.00000
67 -7.9360 2.00000
68 -7.9314 2.00000
69 -7.8452 2.00000
70 -7.8004 2.00000
71 -7.5439 2.00000
72 -7.4765 2.00000
73 -7.4323 2.00000
74 -7.3537 2.00000
75 -7.1932 2.00000
76 -7.0936 2.00000
77 -7.0721 2.00000
78 -7.0279 2.00000
79 -6.8737 2.00000
80 -6.8552 2.00000
81 -6.7681 2.00000
82 -6.7356 2.00000
83 -6.7005 2.00000
84 -6.5712 2.00000
85 -6.1038 2.00000
86 -6.0516 2.00000
87 -5.9596 2.00000
88 -5.9042 2.00001
89 -5.4091 2.05850
90 -5.3856 2.03199
91 -5.3698 2.00313
92 -5.3362 1.90637
93 -0.8294 -0.00000
94 -0.7694 -0.00000
95 -0.3753 -0.00000
96 -0.3364 -0.00000
97 -0.2029 -0.00000
98 -0.1063 -0.00000
99 -0.0594 -0.00000
100 -0.0400 -0.00000
101 0.1448 0.00000
102 0.2422 0.00000
103 0.2870 0.00000
104 0.3324 0.00000
105 0.3766 0.00000
106 0.4086 0.00000
107 0.5116 0.00000
108 0.5230 0.00000
109 0.5464 0.00000
110 0.6032 0.00000
111 0.6343 0.00000
112 0.6607 0.00000
113 0.6752 0.00000
114 0.6994 0.00000
115 0.7515 0.00000
116 0.7676 0.00000
117 0.8039 0.00000
118 0.8143 0.00000
119 0.8320 0.00000
120 0.8445 0.00000
121 0.9081 0.00000
122 0.9220 0.00000
123 0.9249 0.00000
124 1.0431 0.00000
125 1.0511 0.00000
126 1.0818 0.00000
127 1.0955 0.00000
128 1.1124 0.00000
129 1.1499 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 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.004
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 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.004 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.098 0.202 -0.033 0.014 0.031 -0.006
-3.077 1.332 -0.074 -0.160 0.032 -0.008 -0.018 0.003
0.098 -0.074 1.592 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.160 -0.000 1.588 0.001 -0.003 0.131 -0.002
-0.033 0.032 -0.004 0.001 1.601 0.006 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.006 -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 5034.18072 3712.62593 5240.84165 606.93761 -445.45679 1359.12742
Hartree 7028.19778 5839.12297 7476.86686 509.77382 -375.40972 1318.81375
E(xc) -723.88915 -724.10653 -723.92174 0.29166 -0.30211 -0.08986
Local -14054.49488-11540.03021-14684.92647 -1109.01515 799.42132 -2680.51627
n-local -65.57082 -62.98130 -64.77875 -0.35215 -0.10223 -1.86882
augment 11.00135 10.20760 10.07737 -0.33553 1.45506 0.00262
Kinetic 2746.92358 2741.77268 2721.86326 -7.27450 20.57704 4.30178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8886849 -10.6261191 -11.2150654 0.0257630 0.1825673 -0.2293871
in kB -1.9384005 -1.8916586 -1.9965026 0.0045863 0.0325006 -0.0408354
external PRESSURE = -1.9421872 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
-----------------------------------------------------------------------------------------------
0.941E+02 -.321E+02 -.106E+03 -.930E+02 0.308E+02 0.103E+03 -.104E+01 0.131E+01 0.332E+01 0.763E-04 -.458E-04 0.700E-04
0.538E+02 0.182E+03 0.263E+02 -.534E+02 -.179E+03 -.260E+02 -.345E+00 -.311E+01 -.303E+00 0.104E-03 0.174E-04 0.576E-04
0.151E+03 0.112E+03 0.245E+02 -.149E+03 -.110E+03 -.242E+02 -.166E+01 -.253E+01 -.262E+00 0.494E-04 0.269E-04 0.220E-04
-.126E+03 -.286E+02 -.104E+03 0.123E+03 0.288E+02 0.101E+03 0.270E+01 -.120E+00 0.262E+01 -.278E-04 0.870E-05 0.698E-05
0.828E+02 -.546E+02 -.907E+02 -.798E+02 0.541E+02 0.896E+02 -.291E+01 0.504E+00 0.111E+01 -.926E-04 0.402E-04 0.354E-04
0.549E+02 -.148E+03 -.635E+02 -.527E+02 0.146E+03 0.623E+02 -.223E+01 0.165E+01 0.121E+01 -.317E-04 -.920E-04 0.639E-04
0.800E+02 0.531E+02 -.336E+01 -.823E+02 -.550E+02 0.167E+01 0.234E+01 0.191E+01 0.164E+01 0.154E-03 -.213E-04 0.136E-03
0.113E+03 0.229E+02 -.215E+02 -.114E+03 -.257E+02 0.231E+02 0.137E+00 0.281E+01 -.159E+01 0.768E-04 -.852E-04 0.892E-05
-.283E+02 -.160E+03 0.253E+02 0.299E+02 0.162E+03 -.265E+02 -.169E+01 -.260E+01 0.126E+01 0.100E-03 -.228E-03 0.162E-03
-.565E+02 0.956E+02 0.755E+02 0.581E+02 -.965E+02 -.763E+02 -.155E+01 0.102E+01 0.851E+00 -.351E-03 0.120E-04 0.786E-04
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-.280E+02 -.482E+02 -.474E+02 0.263E+02 0.511E+02 0.479E+02 0.168E+01 -.277E+01 -.509E+00 -.189E-04 0.510E-04 -.115E-03
-.382E+02 -.873E+02 -.566E+02 0.362E+02 0.869E+02 0.592E+02 0.200E+01 0.469E+00 -.265E+01 -.608E-04 -.565E-04 -.156E-04
-.204E+03 0.101E+03 0.498E+02 0.206E+03 -.103E+03 -.513E+02 -.192E+01 0.219E+01 0.142E+01 0.248E-03 0.264E-03 0.647E-04
0.563E+02 0.965E+02 0.861E+02 -.582E+02 -.969E+02 -.878E+02 0.171E+01 0.523E+00 0.160E+01 -.459E-03 0.306E-03 0.146E-04
0.810E+02 0.109E+03 -.100E+03 -.823E+02 -.109E+03 0.102E+03 0.162E+01 0.302E+00 -.136E+01 0.823E-06 0.891E-04 0.490E-03
-.900E+02 -.612E+02 0.261E+03 0.126E+03 0.572E+02 -.271E+03 -.356E+02 0.401E+01 0.105E+02 0.961E-04 -.758E-04 0.856E-04
0.685E+02 -.556E+02 -.101E+03 -.753E+02 0.524E+02 0.119E+03 0.666E+01 0.322E+01 -.172E+02 0.325E-03 -.128E-03 0.214E-03
0.603E+02 -.110E+03 0.244E+03 -.265E+02 0.100E+03 -.242E+03 -.338E+02 0.938E+01 -.116E+01 0.109E-03 -.127E-03 0.158E-04
0.228E+03 -.228E+03 -.535E+02 -.212E+03 0.262E+03 0.455E+02 -.160E+02 -.333E+02 0.798E+01 0.379E-04 -.150E-03 0.133E-03
-.201E+02 0.234E+02 0.288E+03 0.376E+01 -.516E+02 -.306E+03 0.163E+02 0.283E+02 0.183E+02 -.600E-04 -.168E-04 -.178E-03
-.199E+03 0.454E+02 -.823E+02 0.205E+03 -.434E+02 0.969E+02 -.592E+01 -.193E+01 -.145E+02 0.693E-04 0.141E-03 0.552E-04
-.809E+02 -.116E+03 0.249E+03 0.701E+02 0.834E+02 -.255E+03 0.108E+02 0.327E+02 0.554E+01 -.151E-04 -.129E-03 -.887E-04
-.304E+03 -.172E+03 -.263E+02 0.331E+03 0.158E+03 0.221E+01 -.261E+02 0.134E+02 0.240E+02 -.684E-04 -.134E-03 0.148E-04
-.137E+02 0.475E+02 -.754E+01 0.136E+02 -.489E+02 0.810E+01 0.101E+00 0.144E+01 -.530E+00 -.982E-04 0.391E-04 0.196E-03
0.926E+02 0.424E+02 -.201E+03 -.914E+02 -.580E+02 0.204E+03 -.105E+01 0.157E+02 -.352E+01 0.615E-04 -.294E-04 -.136E-03
-.610E+01 -.119E+03 0.643E+02 -.744E+01 0.119E+03 -.692E+02 0.136E+02 0.167E+00 0.478E+01 -.329E-03 -.108E-03 0.150E-05
-.335E+02 0.125E+03 0.696E+00 0.327E+02 -.126E+03 -.477E+00 0.786E+00 0.729E+00 -.207E+00 -.878E-04 0.298E-03 0.328E-03
-.636E+02 0.774E+02 -.206E+03 0.505E+02 -.825E+02 0.211E+03 0.125E+02 0.515E+01 -.478E+01 -.558E-04 0.578E-04 0.167E-03
-.680E+02 0.181E+03 0.100E+03 0.539E+02 -.183E+03 -.106E+03 0.142E+02 0.143E+01 0.638E+01 0.119E-03 0.137E-03 0.133E-03
0.430E+02 0.277E+02 -.719E+02 -.446E+02 -.304E+02 0.761E+02 0.162E+01 0.271E+01 -.421E+01 0.139E-04 -.109E-05 0.229E-04
0.781E+01 -.739E+02 -.424E+02 -.667E+01 0.788E+02 0.441E+02 -.116E+01 -.485E+01 -.176E+01 0.172E-04 -.154E-04 0.234E-04
0.440E+02 -.482E+02 0.774E+02 -.501E+02 0.517E+02 -.814E+02 0.607E+01 -.352E+01 0.397E+01 -.532E-07 -.584E-05 -.462E-05
0.257E+02 0.634E+02 -.494E+02 -.265E+02 -.657E+02 0.542E+02 0.726E+00 0.235E+01 -.480E+01 0.304E-04 0.831E-05 0.109E-04
-.371E+02 0.600E+02 0.335E+02 0.417E+02 -.619E+02 -.354E+02 -.465E+01 0.192E+01 0.195E+01 0.203E-04 0.359E-05 0.191E-04
0.486E+02 0.580E+02 0.411E+02 -.525E+02 -.597E+02 -.444E+02 0.386E+01 0.169E+01 0.329E+01 0.242E-04 -.186E-05 0.626E-05
0.709E+02 0.141E+02 0.470E+02 -.748E+02 -.135E+02 -.507E+02 0.386E+01 -.581E+00 0.368E+01 0.172E-04 0.193E-05 0.642E-05
0.559E+02 0.404E+02 -.475E+02 -.582E+02 -.422E+02 0.519E+02 0.229E+01 0.177E+01 -.450E+01 0.134E-04 0.113E-04 0.710E-05
0.224E+01 0.677E+02 0.276E+02 0.996E+00 -.716E+02 -.293E+02 -.325E+01 0.393E+01 0.175E+01 0.612E-05 0.146E-04 0.521E-05
0.635E+02 -.611E+02 0.924E+02 -.681E+02 0.651E+02 -.979E+02 0.456E+01 -.408E+01 0.557E+01 0.239E-04 -.263E-04 0.286E-05
0.112E+03 0.618E+00 -.445E+02 -.120E+03 -.250E+01 0.478E+02 0.735E+01 0.189E+01 -.331E+01 -.340E-04 -.289E-04 0.426E-04
-.133E+02 -.346E+02 0.483E+02 0.144E+02 0.355E+02 -.512E+02 -.103E+01 -.876E+00 0.288E+01 0.107E-04 -.367E-04 0.505E-04
0.710E+01 -.626E+02 -.271E+02 -.718E+01 0.651E+02 0.291E+02 0.664E-01 -.247E+01 -.191E+01 0.163E-04 -.674E-04 0.929E-05
-.155E+02 0.412E+02 -.844E+01 0.170E+02 -.434E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 -.913E-04 0.285E-04 -.601E-05
-.802E+01 0.228E+02 0.557E+02 0.813E+01 -.236E+02 -.588E+02 -.122E+00 0.741E+00 0.301E+01 -.453E-04 0.167E-04 0.382E-04
0.250E+02 0.597E+02 -.130E+01 -.270E+02 -.617E+02 0.411E-01 0.194E+01 0.204E+01 0.126E+01 0.292E-04 0.647E-04 0.172E-04
-.179E+02 0.436E+02 -.310E+02 0.204E+02 -.451E+02 0.322E+02 -.247E+01 0.148E+01 -.122E+01 -.596E-04 0.627E-04 -.329E-04
0.853E+02 -.191E+02 -.254E+02 -.921E+02 0.214E+02 0.241E+02 0.675E+01 -.226E+01 0.119E+01 0.163E-03 -.487E-04 0.101E-04
-.186E+02 -.440E+02 -.778E+02 0.219E+02 0.483E+02 0.825E+02 -.330E+01 -.428E+01 -.467E+01 -.679E-04 -.928E-04 -.126E-03
-.441E+02 -.385E+02 0.672E+02 0.489E+02 0.407E+02 -.720E+02 -.484E+01 -.217E+01 0.483E+01 -.260E-04 -.105E-05 -.214E-04
-.313E+01 -.549E+02 -.594E+02 0.421E+01 0.583E+02 0.659E+02 -.110E+01 -.331E+01 -.635E+01 -.520E-04 -.102E-04 0.176E-04
-.202E+02 -.101E+02 -.856E+02 0.196E+02 0.102E+02 0.909E+02 0.538E+00 -.841E-01 -.524E+01 -.119E-04 0.524E-05 0.199E-04
-.933E+02 0.158E+02 -.746E+01 0.982E+02 -.176E+02 0.660E+01 -.491E+01 0.177E+01 0.859E+00 -.367E-05 -.223E-05 -.436E-05
-.367E+02 -.615E+02 0.749E+02 0.398E+02 0.683E+02 -.778E+02 -.309E+01 -.678E+01 0.295E+01 -.378E-04 -.714E-04 0.111E-05
0.158E+02 -.417E+01 -.807E+02 -.159E+02 0.323E+01 0.860E+02 0.105E+00 0.935E+00 -.530E+01 -.248E-04 0.851E-05 0.339E-04
0.442E+02 0.257E+02 0.634E+01 -.474E+02 -.295E+02 -.868E+01 0.319E+01 0.370E+01 0.235E+01 -.429E-04 0.915E-05 -.773E-06
0.418E+02 -.639E+02 -.926E+01 -.440E+02 0.686E+02 0.840E+01 0.218E+01 -.479E+01 0.858E+00 -.303E-04 0.114E-04 0.698E-05
0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.865E+02 -.163E+02 0.166E+00 -.491E+01 0.216E+01 -.837E-05 -.464E-04 0.217E-04
0.449E+01 -.352E+02 -.734E+02 -.426E+01 0.357E+02 0.786E+02 -.222E+00 -.567E+00 -.532E+01 -.110E-04 -.193E-04 0.143E-04
0.624E+02 -.143E+02 -.461E+00 -.671E+02 0.120E+02 -.638E+00 0.475E+01 0.231E+01 0.110E+01 0.320E-05 -.121E-04 0.159E-04
-.356E+02 -.883E+02 0.867E+02 0.376E+02 0.945E+02 -.917E+02 -.208E+01 -.623E+01 0.503E+01 -.696E-05 -.381E-04 -.156E-04
-.372E+02 -.897E+02 -.719E+02 0.376E+02 0.958E+02 0.778E+02 -.374E+00 -.603E+01 -.580E+01 -.110E-04 -.114E-04 0.282E-04
-.457E+02 0.148E+02 0.511E+02 0.464E+02 -.150E+02 -.540E+02 -.703E+00 0.156E+00 0.296E+01 0.424E-04 0.599E-04 -.189E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.836E+00 -.171E+01 0.301E-04 0.196E-04 0.302E-04
0.380E+02 0.427E+02 -.424E+00 -.407E+02 -.440E+02 0.141E+01 0.264E+01 0.130E+01 -.973E+00 -.117E-03 0.145E-04 0.305E-04
0.763E+01 0.694E+00 0.516E+02 -.816E+01 0.106E+01 -.541E+02 0.553E+00 -.178E+01 0.246E+01 -.644E-04 0.838E-04 -.417E-04
0.385E+02 -.295E+01 -.273E+02 -.408E+02 0.495E+01 0.275E+02 0.233E+01 -.200E+01 -.266E+00 -.206E-04 0.164E-04 0.437E-04
0.186E+02 0.565E+02 -.250E+02 -.197E+02 -.593E+02 0.254E+02 0.106E+01 0.285E+01 -.435E+00 -.141E-04 0.195E-04 0.458E-04
-.260E+02 -.583E+02 -.556E+02 0.272E+02 0.654E+02 0.574E+02 -.116E+01 -.697E+01 -.176E+01 -.292E-04 -.118E-03 -.165E-04
-.750E+02 0.576E+02 -.460E+02 0.810E+02 -.620E+02 0.477E+02 -.575E+01 0.429E+01 -.166E+01 -.107E-03 0.916E-04 -.180E-04
-.702E+02 0.112E+02 0.645E+02 0.754E+02 -.968E+01 -.693E+02 -.521E+01 -.156E+01 0.476E+01 0.209E-03 0.810E-04 -.166E-03
-.344E+02 0.828E+02 -.328E+02 0.362E+02 -.880E+02 0.369E+02 -.191E+01 0.533E+01 -.425E+01 0.792E-04 -.181E-03 0.177E-03
-----------------------------------------------------------------------------------------------
0.389E+02 -.604E+02 -.343E+02 0.398E-12 0.000E+00 -.313E-12 -.389E+02 0.603E+02 0.344E+02 -.377E-03 0.149E-03 0.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15407 10.57998 4.64420 0.035921 -0.027948 0.001834
7.70970 7.97075 3.92266 -0.007095 -0.037286 0.006210
3.80258 9.14885 3.16861 -0.000303 0.009948 0.002020
19.65687 12.74672 7.53855 0.022441 0.018184 0.016455
16.76365 11.58788 7.58325 0.002947 -0.009351 -0.017865
18.15278 15.49032 7.54321 -0.006050 -0.011718 -0.019356
7.76917 9.83376 4.02466 0.072498 -0.029315 -0.047813
4.74980 10.74292 3.43349 0.014905 -0.024366 0.018322
10.51960 10.82401 5.16669 -0.025208 -0.103277 -0.012767
13.18782 9.52015 5.16305 0.024017 0.052338 0.070638
10.95566 8.47947 7.03304 -0.061855 -0.019433 -0.062984
18.47089 11.46661 6.83320 0.004839 0.058759 -0.023521
19.57843 14.47889 6.86807 -0.003216 0.044318 -0.032367
19.38233 8.41671 6.77559 0.097110 -0.022698 -0.093565
17.44142 6.38632 5.71237 -0.195321 0.104240 -0.138850
17.27415 7.29566 8.62211 0.249642 0.001478 0.416874
8.14382 10.47592 2.54752 0.042811 0.005652 0.009666
8.97901 10.23824 5.07988 -0.068313 0.016052 -0.005811
5.47774 11.25214 2.01457 -0.030750 0.067806 -0.061434
3.69423 11.96394 3.85119 -0.051087 0.007078 0.009759
18.37573 11.63709 5.18872 0.007370 0.002815 0.026026
19.07458 9.97623 7.18936 -0.032765 -0.006780 0.018348
19.45146 14.25921 5.20991 0.001220 0.046326 -0.000016
21.00326 15.31598 7.09349 0.001381 -0.101227 -0.082766
11.56388 9.56743 5.79069 -0.045879 -0.033839 0.038721
10.06792 9.22364 8.31202 0.094673 0.047461 0.048099
13.84759 11.11332 5.25317 0.087547 0.036707 -0.132309
18.02568 7.36864 7.03910 0.002633 0.026831 0.012204
18.34892 7.68207 9.92987 -0.552200 -0.018259 -0.357292
18.46642 5.12706 5.13560 0.066510 -0.203914 0.154644
5.80665 10.00698 5.52045 -0.006997 0.016929 0.034830
6.39520 11.59657 5.00199 -0.024505 0.008211 0.012753
7.39040 10.89849 2.08619 -0.029204 -0.013585 0.009750
7.55283 7.50102 4.90437 -0.016655 0.013748 0.036417
8.66002 7.58552 3.52288 0.005935 0.018011 -0.017816
6.90697 7.63432 3.24927 -0.007983 -0.007372 -0.013676
3.01039 9.27914 2.41450 0.007898 -0.014041 0.014179
3.33254 8.79660 4.10065 -0.001107 -0.003637 -0.015107
4.47441 8.35161 2.81471 -0.017357 0.008920 0.006229
4.92177 11.72533 1.37374 0.030647 -0.028084 0.032964
2.84040 11.71287 4.23650 0.029815 0.009911 -0.015816
11.01160 11.22524 3.82402 0.031765 0.027109 -0.067618
10.48259 11.99599 6.08042 -0.010715 0.065483 0.061581
13.90729 8.47397 5.95120 0.021436 -0.032819 0.012825
13.25062 9.17100 3.71644 -0.015032 -0.019708 -0.070453
10.01416 7.49710 6.42240 0.007091 -0.006957 -0.001953
12.13918 7.78941 7.61575 0.009155 0.017136 0.018227
9.12238 9.55399 8.13811 -0.056795 -0.005950 -0.030007
10.54041 9.84528 8.96652 -0.006411 -0.028530 -0.015330
14.54378 11.41469 4.57306 -0.034980 -0.040591 -0.008299
14.01067 11.56835 6.14579 -0.016112 0.020300 0.113802
19.53594 12.77383 8.63457 0.008855 0.011664 0.025529
20.68198 12.38219 7.34880 0.003113 -0.018496 -0.007445
18.76175 12.47392 4.85228 -0.021253 -0.020732 0.027471
16.75349 11.40097 8.66726 0.039965 -0.007213 -0.005198
16.11655 10.83842 7.10433 -0.049424 -0.022080 0.010545
16.32159 12.58004 7.40352 0.001265 0.006553 -0.004113
18.13048 16.49699 7.09707 0.005176 -0.003792 0.015773
18.21318 15.60309 8.63775 0.012306 0.003052 -0.024853
17.18991 15.00852 7.31617 -0.005698 -0.004570 0.002720
19.69655 15.00584 4.63888 -0.011458 -0.038578 0.034771
21.01774 16.00697 7.76943 0.001058 0.088772 0.085848
19.72337 8.31421 5.31821 -0.001938 0.004872 0.079320
20.55944 8.00973 7.59804 -0.018999 0.000597 -0.018609
16.18029 5.76081 6.20718 0.017502 -0.005672 0.008862
17.18888 7.24984 4.51960 0.025117 -0.028375 0.051505
16.15506 8.27593 8.74369 -0.003287 -0.001642 -0.041784
16.77317 5.90101 8.81757 0.012257 0.048096 -0.036483
18.52124 8.65232 10.16517 0.060176 0.116673 0.051075
19.14479 7.10014 10.14614 0.262552 -0.148517 0.060376
19.20836 5.35073 4.47918 0.061548 0.011707 -0.062172
18.75314 4.36722 5.75546 -0.047145 0.106613 -0.111725
-----------------------------------------------------------------------------------
total drift: -0.037893 -0.019339 0.029826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4997907306 eV
energy without entropy= -383.5490653247 energy(sigma->0) = -383.51621560
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.195
3 0.671 1.503 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.505 0.017 2.195
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.958
8 0.672 0.959 0.318 1.950
9 0.678 0.964 0.267 1.908
10 0.679 0.986 0.240 1.905
11 0.679 0.981 0.234 1.894
12 0.666 0.960 0.335 1.961
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.275 1.913
15 0.679 0.983 0.238 1.900
16 0.679 0.974 0.233 1.887
17 1.243 2.951 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.243 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.201
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.200 0.006 3.180
29 0.960 2.242 0.014 3.216
30 0.965 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 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
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 0.163
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 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 0.151 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.161 0.004 0.000 0.166
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 692.657
User time (sec): 622.677
System time (sec): 69.980
Elapsed time (sec): 693.833
Maximum memory used (kb): 1305344.
Average memory used (kb): N/A
Minor page faults: 379930
Major page faults: 0
Voluntary context switches: 12506