iterations/neb0_image05_iter72_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 13:34:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.212 0.527 0.323- 31 1.10 32 1.11 8 1.87 7 1.88
2 0.264 0.397 0.273- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.134 0.456 0.223- 37 1.10 38 1.11 39 1.11 8 1.88
4 0.645 0.639 0.491- 53 1.10 52 1.11 13 1.85 12 1.91
5 0.548 0.580 0.486- 55 1.10 56 1.10 57 1.14 12 1.89
6 0.598 0.775 0.491- 60 1.09 58 1.09 59 1.10 13 1.85
7 0.266 0.490 0.280- 18 1.64 17 1.66 2 1.86 1 1.88
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.87 3 1.88
9 0.358 0.539 0.356- 43 1.48 42 1.52 18 1.67 25 1.75
10 0.448 0.474 0.361- 45 1.47 44 1.55 25 1.75 27 1.80
11 0.372 0.423 0.483- 47 1.47 46 1.50 26 1.70 25 1.77
12 0.607 0.573 0.440- 22 1.66 21 1.69 5 1.89 4 1.91
13 0.645 0.725 0.446- 24 1.65 23 1.67 4 1.85 6 1.85
14 0.638 0.422 0.440- 64 1.48 63 1.53 22 1.64 28 1.74
15 0.575 0.320 0.372- 65 1.50 66 1.54 28 1.67 30 1.67
16 0.567 0.367 0.562- 67 1.45 68 1.50 28 1.78 29 1.85
17 0.279 0.525 0.183- 33 0.98 7 1.66
18 0.306 0.510 0.351- 7 1.64 9 1.67
19 0.190 0.562 0.146- 40 0.96 8 1.68
20 0.130 0.597 0.267- 41 0.96 8 1.67
21 0.608 0.581 0.328- 54 1.01 12 1.69
22 0.627 0.499 0.467- 14 1.64 12 1.66
23 0.641 0.714 0.336- 61 0.97 13 1.67
24 0.692 0.765 0.462- 62 0.99 13 1.65
25 0.393 0.477 0.399- 9 1.75 10 1.75 11 1.77
26 0.343 0.461 0.565- 49 1.01 48 1.02 11 1.70
27 0.475 0.554 0.372- 51 1.04 50 1.12 10 1.80
28 0.593 0.369 0.455- 15 1.67 14 1.74 16 1.78
29 0.606 0.387 0.654- 69 0.90 70 0.92 16 1.85
30 0.608 0.259 0.333- 72 1.05 71 1.08 15 1.67
31 0.201 0.498 0.381- 1 1.10
32 0.220 0.578 0.346- 1 1.11
33 0.253 0.544 0.152- 17 0.98
34 0.260 0.375 0.339- 2 1.10
35 0.296 0.379 0.246- 2 1.10
36 0.238 0.380 0.228- 2 1.10
37 0.107 0.462 0.173- 3 1.10
38 0.119 0.438 0.286- 3 1.11
39 0.157 0.417 0.199- 3 1.11
40 0.172 0.584 0.103- 19 0.96
41 0.102 0.586 0.293- 20 0.96
42 0.374 0.560 0.265- 9 1.52
43 0.357 0.598 0.416- 9 1.48
44 0.472 0.418 0.414- 10 1.55
45 0.450 0.463 0.264- 10 1.47
46 0.341 0.374 0.440- 11 1.50
47 0.412 0.389 0.519- 11 1.47
48 0.311 0.476 0.554- 26 1.02
49 0.360 0.490 0.609- 26 1.01
50 0.495 0.575 0.316- 27 1.12
51 0.483 0.576 0.433- 27 1.04
52 0.643 0.640 0.565- 4 1.11
53 0.678 0.617 0.477- 4 1.10
54 0.619 0.627 0.311- 21 1.01
55 0.548 0.567 0.557- 5 1.10
56 0.524 0.547 0.454- 5 1.10
57 0.535 0.634 0.477- 5 1.14
58 0.597 0.825 0.461- 6 1.09
59 0.600 0.781 0.564- 6 1.10
60 0.566 0.751 0.475- 6 1.09
61 0.649 0.752 0.299- 23 0.97
62 0.693 0.801 0.507- 24 0.99
63 0.650 0.417 0.341- 14 1.53
64 0.677 0.401 0.493- 14 1.48
65 0.532 0.289 0.401- 15 1.50
66 0.565 0.364 0.289- 15 1.54
67 0.532 0.416 0.569- 16 1.45
68 0.551 0.297 0.576- 16 1.50
69 0.610 0.430 0.665- 29 0.90
70 0.629 0.358 0.663- 29 0.92
71 0.634 0.270 0.286- 30 1.08
72 0.618 0.220 0.375- 30 1.05
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)
0.212463120 0.527217790 0.322660450
0.264443320 0.397218720 0.272629230
0.134049170 0.456259850 0.223174370
0.645207430 0.639492810 0.491025640
0.547963520 0.580353720 0.485682190
0.597809630 0.775279680 0.490971670
0.265988150 0.490245610 0.279943840
0.165679470 0.536017980 0.241035870
0.357777430 0.539003940 0.356374400
0.447971440 0.473904540 0.360954260
0.372065690 0.422646850 0.482618180
0.606707170 0.573493460 0.440462870
0.644582500 0.725432190 0.445635720
0.638373900 0.421501330 0.439970380
0.575131590 0.320402860 0.371791030
0.567105730 0.367319120 0.562005220
0.279143700 0.524958820 0.183206270
0.305592630 0.509760480 0.350918220
0.190367680 0.561631640 0.146380890
0.130191560 0.597258130 0.266766060
0.607704640 0.581325130 0.328243380
0.627038460 0.499035820 0.466693520
0.641315960 0.713725630 0.335885840
0.692237790 0.764978050 0.461828770
0.392801710 0.476904890 0.398714480
0.343332320 0.461038180 0.565406280
0.475042410 0.553587320 0.372419020
0.592944980 0.368910040 0.455435590
0.606025640 0.386798590 0.654137220
0.607857580 0.259115740 0.333129130
0.200669070 0.498362370 0.380864320
0.220145960 0.578366790 0.346438070
0.253218040 0.543682780 0.151678950
0.259579600 0.374821250 0.338720510
0.296287690 0.378606270 0.246298690
0.237794530 0.379958570 0.228322760
0.107488550 0.462144310 0.172789860
0.118618750 0.438137680 0.285594280
0.157032290 0.416879810 0.199380800
0.172296970 0.584443830 0.103456400
0.102115280 0.585610340 0.293227090
0.373978940 0.559900690 0.264785400
0.356956760 0.598090430 0.416235860
0.472205530 0.418284690 0.414070080
0.450074480 0.463300120 0.264009250
0.340991390 0.373748360 0.439513730
0.411728320 0.388683690 0.518883920
0.311295260 0.476485190 0.554447490
0.359886130 0.489949900 0.609432620
0.495402480 0.574861600 0.316267060
0.483000040 0.575587210 0.433409620
0.642997520 0.640045840 0.564623890
0.678017880 0.617033030 0.476929890
0.619240860 0.626834310 0.310797890
0.547603110 0.566670580 0.556739740
0.523526160 0.546856530 0.453591290
0.534922920 0.633525840 0.477490270
0.597262830 0.825232460 0.461167770
0.599802030 0.780582730 0.563819870
0.566124240 0.750797550 0.475351280
0.648965900 0.751882750 0.298956770
0.693151050 0.801465090 0.506652930
0.650297380 0.416748180 0.341276430
0.677400600 0.400936260 0.493458440
0.532024610 0.288960170 0.401273550
0.565291090 0.363516960 0.289153380
0.531600640 0.416281230 0.569382220
0.551457230 0.296949350 0.575924530
0.610221060 0.430405840 0.664885350
0.629399500 0.357999300 0.663342580
0.634230490 0.269658320 0.286326220
0.618458350 0.220195880 0.374737100
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)
0.21246312 0.52721779 0.32266045
0.26444332 0.39721872 0.27262923
0.13404917 0.45625985 0.22317437
0.64520743 0.63949281 0.49102564
0.54796352 0.58035372 0.48568219
0.59780963 0.77527968 0.49097167
0.26598815 0.49024561 0.27994384
0.16567947 0.53601798 0.24103587
0.35777743 0.53900394 0.35637440
0.44797144 0.47390454 0.36095426
0.37206569 0.42264685 0.48261818
0.60670717 0.57349346 0.44046287
0.64458250 0.72543219 0.44563572
0.63837390 0.42150133 0.43997038
0.57513159 0.32040286 0.37179103
0.56710573 0.36731912 0.56200522
0.27914370 0.52495882 0.18320627
0.30559263 0.50976048 0.35091822
0.19036768 0.56163164 0.14638089
0.13019156 0.59725813 0.26676606
0.60770464 0.58132513 0.32824338
0.62703846 0.49903582 0.46669352
0.64131596 0.71372563 0.33588584
0.69223779 0.76497805 0.46182877
0.39280171 0.47690489 0.39871448
0.34333232 0.46103818 0.56540628
0.47504241 0.55358732 0.37241902
0.59294498 0.36891004 0.45543559
0.60602564 0.38679859 0.65413722
0.60785758 0.25911574 0.33312913
0.20066907 0.49836237 0.38086432
0.22014596 0.57836679 0.34643807
0.25321804 0.54368278 0.15167895
0.25957960 0.37482125 0.33872051
0.29628769 0.37860627 0.24629869
0.23779453 0.37995857 0.22832276
0.10748855 0.46214431 0.17278986
0.11861875 0.43813768 0.28559428
0.15703229 0.41687981 0.19938080
0.17229697 0.58444383 0.10345640
0.10211528 0.58561034 0.29322709
0.37397894 0.55990069 0.26478540
0.35695676 0.59809043 0.41623586
0.47220553 0.41828469 0.41407008
0.45007448 0.46330012 0.26400925
0.34099139 0.37374836 0.43951373
0.41172832 0.38868369 0.51888392
0.31129526 0.47648519 0.55444749
0.35988613 0.48994990 0.60943262
0.49540248 0.57486160 0.31626706
0.48300004 0.57558721 0.43340962
0.64299752 0.64004584 0.56462389
0.67801788 0.61703303 0.47692989
0.61924086 0.62683431 0.31079789
0.54760311 0.56667058 0.55673974
0.52352616 0.54685653 0.45359129
0.53492292 0.63352584 0.47749027
0.59726283 0.82523246 0.46116777
0.59980203 0.78058273 0.56381987
0.56612424 0.75079755 0.47535128
0.64896590 0.75188275 0.29895677
0.69315105 0.80146509 0.50665293
0.65029738 0.41674818 0.34127643
0.67740060 0.40093626 0.49345844
0.53202461 0.28896017 0.40127355
0.56529109 0.36351696 0.28915338
0.53160064 0.41628123 0.56938222
0.55145723 0.29694935 0.57592453
0.61022106 0.43040584 0.66488535
0.62939950 0.35799930 0.66334258
0.63423049 0.26965832 0.28632622
0.61845835 0.22019588 0.37473710
position of ions in cartesian coordinates (Angst):
6.37389360 10.54435580 4.83990675
7.93329960 7.94437440 4.08943845
4.02147510 9.12519700 3.34761555
19.35622290 12.78985620 7.36538460
16.43890560 11.60707440 7.28523285
17.93428890 15.50559360 7.36457505
7.97964450 9.80491220 4.19915760
4.97038410 10.72035960 3.61553805
10.73332290 10.78007880 5.34561600
13.43914320 9.47809080 5.41431390
11.16197070 8.45293700 7.23927270
18.20121510 11.46986920 6.60694305
19.33747500 14.50864380 6.68453580
19.15121700 8.43002660 6.59955570
17.25394770 6.40805720 5.57686545
17.01317190 7.34638240 8.43007830
8.37431100 10.49917640 2.74809405
9.16777890 10.19520960 5.26377330
5.71103040 11.23263280 2.19571335
3.90574680 11.94516260 4.00149090
18.23113920 11.62650260 4.92365070
18.81115380 9.98071640 7.00040280
19.23947880 14.27451260 5.03828760
20.76713370 15.29956100 6.92743155
11.78405130 9.53809780 5.98071720
10.29996960 9.22076360 8.48109420
14.25127230 11.07174640 5.58628530
17.78834940 7.37820080 6.83153385
18.18076920 7.73597180 9.81205830
18.23572740 5.18231480 4.99693695
6.02007210 9.96724740 5.71296480
6.60437880 11.56733580 5.19657105
7.59654120 10.87365560 2.27518425
7.78738800 7.49642500 5.08080765
8.88863070 7.57212540 3.69448035
7.13383590 7.59917140 3.42484140
3.22465650 9.24288620 2.59184790
3.55856250 8.76275360 4.28391420
4.71096870 8.33759620 2.99071200
5.16890910 11.68887660 1.55184600
3.06345840 11.71220680 4.39840635
11.21936820 11.19801380 3.97178100
10.70870280 11.96180860 6.24353790
14.16616590 8.36569380 6.21105120
13.50223440 9.26600240 3.96013875
10.22974170 7.47496720 6.59270595
12.35184960 7.77367380 7.78325880
9.33885780 9.52970380 8.31671235
10.79658390 9.79899800 9.14148930
14.86207440 11.49723200 4.74400590
14.49000120 11.51174420 6.50114430
19.28992560 12.80091680 8.46935835
20.34053640 12.34066060 7.15394835
18.57722580 12.53668620 4.66196835
16.42809330 11.33341160 8.35109610
15.70578480 10.93713060 6.80386935
16.04768760 12.67051680 7.16235405
17.91788490 16.50464920 6.91751655
17.99406090 15.61165460 8.45729805
16.98372720 15.01595100 7.13026920
19.46897700 15.03765500 4.48435155
20.79453150 16.02930180 7.59979395
19.50892140 8.33496360 5.11914645
20.32201800 8.01872520 7.40187660
15.96073830 5.77920340 6.01910325
16.95873270 7.27033920 4.33730070
15.94801920 8.32562460 8.54073330
16.54371690 5.93898700 8.63886795
18.30663180 8.60811680 9.97328025
18.88198500 7.15998600 9.95013870
19.02691470 5.39316640 4.29489330
18.55375050 4.40391760 5.62105650
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1415 (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) : 0.1451216E+04 (-0.4419074E+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 = 14634.58033882
-Hartree energ DENC = -20153.56847798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05512198
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00280185
eigenvalues EBANDS = -1099.69782498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.21630817 eV
energy without entropy = 1451.21911002 energy(sigma->0) = 1451.21724212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216018E+04 (-0.1142977E+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 = 14634.58033882
-Hartree energ DENC = -20153.56847798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05512198
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05217859
eigenvalues EBANDS = -2315.77111240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.19800120 eV
energy without entropy = 235.14582260 energy(sigma->0) = 235.18060833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5934178E+03 (-0.5898287E+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 = 14634.58033882
-Hartree energ DENC = -20153.56847798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05512198
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01252552
eigenvalues EBANDS = -2909.14922196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.21976143 eV
energy without entropy = -358.23228696 energy(sigma->0) = -358.22393661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7290224E+02 (-0.7260753E+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 = 14634.58033882
-Hartree energ DENC = -20153.56847798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05512198
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02283939
eigenvalues EBANDS = -2982.06177963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.12200524 eV
energy without entropy = -431.14484463 energy(sigma->0) = -431.12961837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1644401E+01 (-0.1641455E+01)
number of electron 184.0000210 magnetization
augmentation part 8.2898209 magnetization
Broyden mixing:
rms(total) = 0.42593E+01 rms(broyden)= 0.42568E+01
rms(prec ) = 0.44195E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20153.56847798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.05512198
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02442744
eigenvalues EBANDS = -2983.70776911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.76640667 eV
energy without entropy = -432.79083411 energy(sigma->0) = -432.77454915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600545E+02 (-0.1479047E+02)
number of electron 184.0000174 magnetization
augmentation part 6.3897287 magnetization
Broyden mixing:
rms(total) = 0.20717E+01 rms(broyden)= 0.20709E+01
rms(prec ) = 0.21096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20580.71599758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24632704
PAW double counting = 10085.65821673 -9940.14144020
entropy T*S EENTRO = 0.01366737
eigenvalues EBANDS = -2530.64377379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.76095601 eV
energy without entropy = -386.77462338 energy(sigma->0) = -386.76551180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3397901E+01 (-0.1295374E+01)
number of electron 184.0000171 magnetization
augmentation part 6.0948194 magnetization
Broyden mixing:
rms(total) = 0.10443E+01 rms(broyden)= 0.10441E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20721.75518375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32724933
PAW double counting = 14922.39102765 -14777.58996934
entropy T*S EENTRO = 0.01741295
eigenvalues EBANDS = -2393.57563615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36305489 eV
energy without entropy = -383.38046784 energy(sigma->0) = -383.36885920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1432927E+01 (-0.1856134E+00)
number of electron 184.0000172 magnetization
augmentation part 6.1934023 magnetization
Broyden mixing:
rms(total) = 0.41937E+00 rms(broyden)= 0.41934E+00
rms(prec ) = 0.43805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.3117 1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20794.33282521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23277810
PAW double counting = 17119.24680532 -16974.65264126
entropy T*S EENTRO = 0.01607936
eigenvalues EBANDS = -2323.26236899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93012826 eV
energy without entropy = -381.94620762 energy(sigma->0) = -381.93548804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5708943E+00 (-0.5834858E-01)
number of electron 184.0000171 magnetization
augmentation part 6.1584154 magnetization
Broyden mixing:
rms(total) = 0.87420E-01 rms(broyden)= 0.87365E-01
rms(prec ) = 0.10816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
2.2697 1.0525 1.0525 1.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20881.06300273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54349945
PAW double counting = 18815.58402081 -18671.31037416
entropy T*S EENTRO = 0.01230017
eigenvalues EBANDS = -2239.94772194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.35923399 eV
energy without entropy = -381.37153416 energy(sigma->0) = -381.36333404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5461234E-01 (-0.1039540E-01)
number of electron 184.0000171 magnetization
augmentation part 6.1478122 magnetization
Broyden mixing:
rms(total) = 0.62333E-01 rms(broyden)= 0.62316E-01
rms(prec ) = 0.79102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
2.1749 1.1228 1.1228 0.9146 1.7291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20904.25436449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02730217
PAW double counting = 18827.81688018 -18683.47445702
entropy T*S EENTRO = 0.01175261
eigenvalues EBANDS = -2217.25377951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30462164 eV
energy without entropy = -381.31637425 energy(sigma->0) = -381.30853918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2996229E-01 (-0.1698619E-02)
number of electron 184.0000171 magnetization
augmentation part 6.1514449 magnetization
Broyden mixing:
rms(total) = 0.33186E-01 rms(broyden)= 0.33181E-01
rms(prec ) = 0.50204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.3942 2.3942 1.0956 1.0956 1.0084 1.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20922.70597580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30626348
PAW double counting = 18817.58039617 -18673.16456022
entropy T*S EENTRO = 0.01168897
eigenvalues EBANDS = -2199.12451637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27465935 eV
energy without entropy = -381.28634832 energy(sigma->0) = -381.27855567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1918224E-01 (-0.1734791E-02)
number of electron 184.0000171 magnetization
augmentation part 6.1485744 magnetization
Broyden mixing:
rms(total) = 0.20022E-01 rms(broyden)= 0.20018E-01
rms(prec ) = 0.32349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
3.0321 2.5143 0.9773 1.1248 1.1248 1.0335 1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20946.66570017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72147446
PAW double counting = 18817.94209429 -18673.48136234
entropy T*S EENTRO = 0.01162956
eigenvalues EBANDS = -2175.60565732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.25547711 eV
energy without entropy = -381.26710667 energy(sigma->0) = -381.25935363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2543261E-03 (-0.1482276E-02)
number of electron 184.0000171 magnetization
augmentation part 6.1448567 magnetization
Broyden mixing:
rms(total) = 0.14432E-01 rms(broyden)= 0.14426E-01
rms(prec ) = 0.22177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
3.3200 2.4975 1.3325 1.3325 1.0373 1.0373 0.9284 0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20962.98572928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93175314
PAW double counting = 18797.39102008 -18652.90837965
entropy T*S EENTRO = 0.01161115
eigenvalues EBANDS = -2159.51805128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.25573143 eV
energy without entropy = -381.26734258 energy(sigma->0) = -381.25960182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1309970E-01 (-0.8621499E-03)
number of electron 184.0000171 magnetization
augmentation part 6.1421760 magnetization
Broyden mixing:
rms(total) = 0.12722E-01 rms(broyden)= 0.12714E-01
rms(prec ) = 0.16803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
3.7422 2.4671 1.9182 1.0958 1.0958 0.9687 0.9687 1.1341 1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20974.45733998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01719126
PAW double counting = 18781.10928031 -18636.62090712
entropy T*S EENTRO = 0.01160646
eigenvalues EBANDS = -2148.15070648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26883113 eV
energy without entropy = -381.28043760 energy(sigma->0) = -381.27269995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9754780E-02 (-0.2834309E-03)
number of electron 184.0000171 magnetization
augmentation part 6.1432467 magnetization
Broyden mixing:
rms(total) = 0.55777E-02 rms(broyden)= 0.55745E-02
rms(prec ) = 0.87792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
5.1450 2.5039 2.5039 1.1148 1.1148 1.1173 1.1173 1.0687 0.8822 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20982.09687887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06307868
PAW double counting = 18776.15339222 -18631.66145737
entropy T*S EENTRO = 0.01160442
eigenvalues EBANDS = -2140.57036941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27858591 eV
energy without entropy = -381.29019033 energy(sigma->0) = -381.28245405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9014893E-02 (-0.1561127E-03)
number of electron 184.0000171 magnetization
augmentation part 6.1437386 magnetization
Broyden mixing:
rms(total) = 0.54833E-02 rms(broyden)= 0.54814E-02
rms(prec ) = 0.67875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7872
6.0080 2.7528 2.4241 1.0716 1.0716 1.1244 1.1244 1.1384 1.1384 0.9911
0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20987.92929829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08587096
PAW double counting = 18773.21438845 -18628.71895228
entropy T*S EENTRO = 0.01160350
eigenvalues EBANDS = -2134.77325756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.28760081 eV
energy without entropy = -381.29920431 energy(sigma->0) = -381.29146864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6957364E-02 (-0.7626084E-04)
number of electron 184.0000171 magnetization
augmentation part 6.1440019 magnetization
Broyden mixing:
rms(total) = 0.37882E-02 rms(broyden)= 0.37869E-02
rms(prec ) = 0.47258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7458
6.0951 2.8730 2.4177 1.1584 1.1584 1.2474 1.2474 1.0985 1.0985 1.0469
0.7539 0.7539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20989.60660428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08108012
PAW double counting = 18774.54970673 -18630.05264798
entropy T*S EENTRO = 0.01160331
eigenvalues EBANDS = -2133.09974049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.29455817 eV
energy without entropy = -381.30616148 energy(sigma->0) = -381.29842594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7004014E-02 (-0.5386645E-04)
number of electron 184.0000171 magnetization
augmentation part 6.1428657 magnetization
Broyden mixing:
rms(total) = 0.37688E-02 rms(broyden)= 0.37675E-02
rms(prec ) = 0.43052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
6.6939 3.3303 2.3452 2.3452 1.0016 1.0016 1.1961 1.1961 1.0245 1.0245
0.8714 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20990.40095746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07774778
PAW double counting = 18781.98236447 -18637.48753032
entropy T*S EENTRO = 0.01160309
eigenvalues EBANDS = -2132.30683417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30156218 eV
energy without entropy = -381.31316528 energy(sigma->0) = -381.30542988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5177001E-02 (-0.3078826E-04)
number of electron 184.0000171 magnetization
augmentation part 6.1429125 magnetization
Broyden mixing:
rms(total) = 0.24089E-02 rms(broyden)= 0.24088E-02
rms(prec ) = 0.26981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8963
7.4746 3.8511 2.4521 2.4521 1.0736 1.0736 1.0269 1.0269 1.1785 1.1216
1.1216 0.8778 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.18262876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06976860
PAW double counting = 18786.16271262 -18641.66711916
entropy T*S EENTRO = 0.01160292
eigenvalues EBANDS = -2131.52311982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30673919 eV
energy without entropy = -381.31834210 energy(sigma->0) = -381.31060682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2242402E-02 (-0.2144395E-04)
number of electron 184.0000171 magnetization
augmentation part 6.1432581 magnetization
Broyden mixing:
rms(total) = 0.11159E-02 rms(broyden)= 0.11141E-02
rms(prec ) = 0.13291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8830
7.7306 4.1565 2.4781 2.4781 1.0623 1.0623 1.0609 1.0609 1.1994 1.1994
1.1015 1.1015 0.9429 0.8054 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.48368607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06591372
PAW double counting = 18786.12829006 -18641.63241197
entropy T*S EENTRO = 0.01160292
eigenvalues EBANDS = -2131.22073468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30898159 eV
energy without entropy = -381.32058451 energy(sigma->0) = -381.31284923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8950944E-03 (-0.2365302E-05)
number of electron 184.0000171 magnetization
augmentation part 6.1431959 magnetization
Broyden mixing:
rms(total) = 0.70840E-03 rms(broyden)= 0.70824E-03
rms(prec ) = 0.87923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9488
8.1632 4.6293 2.6081 2.6081 1.0878 1.0878 1.4992 1.4992 1.0952 1.0952
1.0891 1.0891 1.0293 0.9189 0.8405 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.54407406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06443113
PAW double counting = 18786.08729300 -18641.59152583
entropy T*S EENTRO = 0.01160299
eigenvalues EBANDS = -2131.15964834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.30987668 eV
energy without entropy = -381.32147967 energy(sigma->0) = -381.31374435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8701258E-03 (-0.5598394E-05)
number of electron 184.0000171 magnetization
augmentation part 6.1432219 magnetization
Broyden mixing:
rms(total) = 0.57848E-03 rms(broyden)= 0.57806E-03
rms(prec ) = 0.66014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9467
8.2086 5.1127 2.6549 2.6549 2.1650 1.0561 1.0561 1.0730 1.0730 1.2145
1.2145 1.0134 1.0134 0.9493 0.8749 0.8794 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.57883250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06239169
PAW double counting = 18784.70671587 -18640.21059548
entropy T*S EENTRO = 0.01160310
eigenvalues EBANDS = -2131.12407390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31074681 eV
energy without entropy = -381.32234991 energy(sigma->0) = -381.31461451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2525102E-03 (-0.6324644E-06)
number of electron 184.0000171 magnetization
augmentation part 6.1432220 magnetization
Broyden mixing:
rms(total) = 0.28959E-03 rms(broyden)= 0.28955E-03
rms(prec ) = 0.36085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9596
8.4606 5.2965 3.0510 2.5928 2.2713 1.1055 1.1055 1.1998 1.1998 1.0523
1.0523 1.1530 1.0965 1.0965 0.9148 0.9148 0.8553 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.60061485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06241066
PAW double counting = 18784.19456646 -18639.69865070
entropy T*S EENTRO = 0.01160312
eigenvalues EBANDS = -2131.10235842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31099932 eV
energy without entropy = -381.32260244 energy(sigma->0) = -381.31486703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1594977E-03 (-0.1248454E-05)
number of electron 184.0000171 magnetization
augmentation part 6.1432881 magnetization
Broyden mixing:
rms(total) = 0.49701E-03 rms(broyden)= 0.49672E-03
rms(prec ) = 0.52860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9120
8.3295 5.5399 2.9950 2.6037 2.2893 1.0669 1.0669 1.3149 1.3149 1.1640
1.1640 1.0205 1.0205 0.9324 0.9324 0.9923 0.9280 0.8265 0.8265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.63444032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06247941
PAW double counting = 18783.73631169 -18639.24031707
entropy T*S EENTRO = 0.01160310
eigenvalues EBANDS = -2131.06884005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31115882 eV
energy without entropy = -381.32276192 energy(sigma->0) = -381.31502652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5019096E-04 (-0.2230135E-06)
number of electron 184.0000171 magnetization
augmentation part 6.1432748 magnetization
Broyden mixing:
rms(total) = 0.42553E-03 rms(broyden)= 0.42552E-03
rms(prec ) = 0.45225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9460
8.5041 5.8376 3.3675 2.4562 2.4562 1.8263 1.0712 1.0712 1.1232 1.1232
1.0624 1.0624 1.1934 1.1934 1.0340 1.0340 0.9058 0.9058 0.8456 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.65015363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06284457
PAW double counting = 18784.01062326 -18639.51473744
entropy T*S EENTRO = 0.01160309
eigenvalues EBANDS = -2131.05343328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31120901 eV
energy without entropy = -381.32281210 energy(sigma->0) = -381.31507670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7030501E-04 (-0.4039188E-06)
number of electron 184.0000171 magnetization
augmentation part 6.1432172 magnetization
Broyden mixing:
rms(total) = 0.12258E-03 rms(broyden)= 0.12230E-03
rms(prec ) = 0.14398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
8.6356 5.9636 3.5678 2.4850 2.4850 1.8644 1.0924 1.0924 1.1383 1.1383
1.1180 1.1180 1.2199 1.1115 1.1115 0.9414 0.9414 0.8516 0.8516 0.8828
0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.67017007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06307017
PAW double counting = 18784.25710177 -18639.76124765
entropy T*S EENTRO = 0.01160311
eigenvalues EBANDS = -2131.03368105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31127931 eV
energy without entropy = -381.32288242 energy(sigma->0) = -381.31514702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2159054E-04 (-0.2088345E-06)
number of electron 184.0000171 magnetization
augmentation part 6.1432217 magnetization
Broyden mixing:
rms(total) = 0.15189E-03 rms(broyden)= 0.15179E-03
rms(prec ) = 0.16428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
8.6127 6.2605 3.8233 2.5600 2.5600 1.9985 1.0729 1.0729 1.1192 1.1192
1.1521 1.1521 1.3058 1.1184 1.1184 0.9917 0.9917 0.9917 0.8574 0.8574
0.8557 0.7501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.67045902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06281198
PAW double counting = 18784.21135915 -18639.71540474
entropy T*S EENTRO = 0.01160313
eigenvalues EBANDS = -2131.03325581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31130090 eV
energy without entropy = -381.32290403 energy(sigma->0) = -381.31516861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1797404E-04 (-0.8997296E-07)
number of electron 184.0000171 magnetization
augmentation part 6.1432100 magnetization
Broyden mixing:
rms(total) = 0.17829E-03 rms(broyden)= 0.17826E-03
rms(prec ) = 0.18728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9554
8.7714 6.4882 4.3409 2.6244 2.6244 2.1266 1.1467 1.1467 1.1468 1.1468
1.4690 1.3649 1.1184 1.1184 1.1073 1.1073 0.9296 0.9296 0.9230 0.8549
0.8549 0.8166 0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.67534466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06294597
PAW double counting = 18784.23172706 -18639.73578137
entropy T*S EENTRO = 0.01160312
eigenvalues EBANDS = -2131.02851341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31131888 eV
energy without entropy = -381.32292200 energy(sigma->0) = -381.31518658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1414535E-04 (-0.5812947E-07)
number of electron 184.0000171 magnetization
augmentation part 6.1432084 magnetization
Broyden mixing:
rms(total) = 0.88926E-04 rms(broyden)= 0.88914E-04
rms(prec ) = 0.94848E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
8.8078 6.5862 4.4597 2.7293 2.5221 2.1943 1.1560 1.1560 1.4571 1.4571
1.1288 1.1288 1.0969 1.0969 1.1229 1.1229 0.9246 0.9246 1.0443 0.9414
0.8397 0.8397 0.7916 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.68092682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06292292
PAW double counting = 18784.17412117 -18639.67814540
entropy T*S EENTRO = 0.01160312
eigenvalues EBANDS = -2131.02295242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31133302 eV
energy without entropy = -381.32293614 energy(sigma->0) = -381.31520073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4395180E-05 (-0.5936216E-07)
number of electron 184.0000171 magnetization
augmentation part 6.1432084 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14634.58033882
-Hartree energ DENC = -20991.67960839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06277810
PAW double counting = 18784.14456981 -18639.64855798
entropy T*S EENTRO = 0.01160312
eigenvalues EBANDS = -2131.02416649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31133742 eV
energy without entropy = -381.32294054 energy(sigma->0) = -381.31520512
--------------------------------------------------------------------------------------------------------
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 -57.5828 2 -57.3826 3 -57.9744 4 -57.5998 5 -57.4927
6 -57.9950 7 -92.9786 8 -93.5379 9 -93.0453 10 -92.8781
11 -92.7500 12 -93.3259 13 -93.4833 14 -93.2680 15 -92.6162
16 -93.2275 17 -79.3005 18 -79.6179 19 -80.4167 20 -80.2423
21 -79.3755 22 -79.9423 23 -80.5811 24 -80.3179 25 -71.8809
26 -72.3614 27 -72.0077 28 -72.1609 29 -72.2150 30 -72.3980
31 -41.6843 32 -41.5739 33 -43.3021 34 -41.2241 35 -41.1683
36 -41.2952 37 -41.7247 38 -41.7595 39 -41.6862 40 -44.8976
41 -44.7995 42 -39.5724 43 -39.7169 44 -39.6200 45 -39.8348
46 -39.6614 47 -39.9263 48 -43.0204 49 -43.1855 50 -41.9443
51 -42.7395 52 -41.6793 53 -41.6467 54 -43.1261 55 -41.3344
56 -41.4375 57 -41.2642 58 -41.8855 59 -41.8937 60 -41.8588
61 -44.8869 62 -44.5068 63 -39.7657 64 -40.0585 65 -39.5838
66 -39.2914 67 -40.4022 68 -40.0766 69 -44.7655 70 -44.3248
71 -42.5786 72 -42.8338
E-fermi : -4.6855 XC(G=0): -1.0287 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1433 2.00000
2 -25.0379 2.00000
3 -24.4908 2.00000
4 -24.4802 2.00000
5 -24.1233 2.00000
6 -23.9737 2.00000
7 -23.4712 2.00000
8 -23.4164 2.00000
9 -20.9770 2.00000
10 -20.5770 2.00000
11 -20.4805 2.00000
12 -19.8576 2.00000
13 -19.8495 2.00000
14 -19.3444 2.00000
15 -17.3255 2.00000
16 -17.1949 2.00000
17 -16.7433 2.00000
18 -16.6702 2.00000
19 -16.3254 2.00000
20 -16.2607 2.00000
21 -13.7642 2.00000
22 -13.6014 2.00000
23 -13.4210 2.00000
24 -13.1697 2.00000
25 -12.9196 2.00000
26 -12.7195 2.00000
27 -12.5660 2.00000
28 -12.5360 2.00000
29 -12.3795 2.00000
30 -12.2130 2.00000
31 -12.0666 2.00000
32 -11.6222 2.00000
33 -11.5823 2.00000
34 -11.5208 2.00000
35 -11.1584 2.00000
36 -10.9883 2.00000
37 -10.5892 2.00000
38 -10.4139 2.00000
39 -10.2348 2.00000
40 -10.1330 2.00000
41 -10.0381 2.00000
42 -9.8989 2.00000
43 -9.8926 2.00000
44 -9.7900 2.00000
45 -9.7608 2.00000
46 -9.6360 2.00000
47 -9.5192 2.00000
48 -9.4721 2.00000
49 -9.4171 2.00000
50 -9.3219 2.00000
51 -9.2882 2.00000
52 -9.1619 2.00000
53 -9.1330 2.00000
54 -9.0746 2.00000
55 -9.0199 2.00000
56 -8.8725 2.00000
57 -8.8183 2.00000
58 -8.7234 2.00000
59 -8.6260 2.00000
60 -8.6064 2.00000
61 -8.4125 2.00000
62 -8.2851 2.00000
63 -8.2347 2.00000
64 -8.1519 2.00000
65 -8.0995 2.00000
66 -8.0489 2.00000
67 -7.9555 2.00000
68 -7.8933 2.00000
69 -7.8676 2.00000
70 -7.7596 2.00000
71 -7.6159 2.00000
72 -7.4668 2.00000
73 -7.4293 2.00000
74 -7.3207 2.00000
75 -7.2022 2.00000
76 -7.0496 2.00000
77 -7.0276 2.00000
78 -6.9359 2.00000
79 -6.8443 2.00000
80 -6.7643 2.00000
81 -6.6975 2.00000
82 -6.6854 2.00000
83 -6.6622 2.00000
84 -6.4966 2.00000
85 -6.2246 2.00000
86 -6.0269 2.00000
87 -5.9243 2.00000
88 -5.8632 2.00000
89 -5.4859 2.00000
90 -5.4360 2.00000
91 -5.3777 2.00001
92 -4.8538 1.99999
93 -0.8695 -0.00000
94 -0.7405 -0.00000
95 -0.4399 -0.00000
96 -0.3572 -0.00000
97 -0.2109 -0.00000
98 -0.1264 -0.00000
99 -0.0237 -0.00000
100 -0.0036 -0.00000
101 0.1578 -0.00000
102 0.2289 -0.00000
103 0.2659 -0.00000
104 0.3478 -0.00000
105 0.3706 -0.00000
106 0.3958 -0.00000
107 0.4627 -0.00000
108 0.5199 -0.00000
109 0.5496 -0.00000
110 0.6080 -0.00000
111 0.6387 0.00000
112 0.6540 0.00000
113 0.6678 0.00000
114 0.7023 0.00000
115 0.7285 0.00000
116 0.7732 0.00000
117 0.7833 0.00000
118 0.8160 0.00000
119 0.8360 0.00000
120 0.8567 0.00000
121 0.8977 0.00000
122 0.9219 0.00000
123 0.9469 0.00000
124 1.0521 0.00000
125 1.0593 0.00000
126 1.0743 0.00000
127 1.0847 0.00000
128 1.1127 0.00000
129 1.1441 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.316 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 -0.002 -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 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.213 -3.050 0.094 0.196 -0.030 0.014 0.030 -0.006
-3.050 1.317 -0.073 -0.153 0.036 -0.008 -0.017 0.004
0.094 -0.073 1.588 -0.001 -0.006 0.137 -0.003 0.005
0.196 -0.153 -0.001 1.579 -0.005 -0.003 0.130 -0.003
-0.030 0.036 -0.006 -0.005 1.598 0.005 -0.003 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.130 -0.003 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.003 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 5011.15540 4131.22601 5492.18645 645.76419 -421.08539 1370.00270
Hartree 6973.58518 6254.71636 7763.38079 565.15416 -365.14675 1300.07573
E(xc) -723.42366 -723.85259 -723.54484 0.39334 -0.42566 0.13598
Local -13976.82900-12366.25725-15227.70492 -1208.15246 766.02903 -2667.15508
n-local -65.32991 -63.11513 -65.15010 -2.21850 1.30976 -2.72718
augment 10.95246 9.89522 10.18363 -0.13249 1.33224 -0.09675
Kinetic 2748.04798 2738.50990 2721.28180 -5.60172 23.54103 3.09940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0787914 -6.1147390 -16.6044510 -4.7934738 5.5542444 3.3348061
in kB -1.6162037 -1.0885440 -2.9559194 -0.8533328 0.9887649 0.5936612
external PRESSURE = -1.8868891 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
-----------------------------------------------------------------------------------------------
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-.271E+02 -.680E+02 -.546E+02 0.298E+02 0.859E+02 0.582E+02 -.132E+01 -.104E+02 -.197E+01 -.151E-06 0.161E-04 -.272E-04
-.801E+02 0.661E+02 -.439E+02 0.921E+02 -.759E+02 0.465E+02 -.747E+01 0.635E+01 -.155E+01 0.924E-05 0.148E-05 -.368E-04
-.681E+02 0.143E+02 0.621E+02 0.708E+02 -.136E+02 -.647E+02 -.429E+01 -.112E+01 0.394E+01 -.591E-05 0.304E-04 0.252E-04
-.365E+02 0.823E+02 -.308E+02 0.381E+02 -.865E+02 0.340E+02 -.193E+01 0.491E+01 -.383E+01 -.702E-05 0.458E-04 0.578E-05
-----------------------------------------------------------------------------------------------
0.470E+02 -.592E+02 -.290E+02 -.348E-12 0.199E-12 0.341E-12 -.471E+02 0.591E+02 0.289E+02 0.459E-03 -.917E-03 -.970E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.37389 10.54436 4.83991 -0.270460 0.106506 -0.123493
7.93330 7.94437 4.08944 0.023709 0.090304 0.012970
4.02148 9.12520 3.34762 0.042135 -0.103178 -0.024517
19.35622 12.78986 7.36538 -0.081516 -0.740324 -0.056205
16.43891 11.60707 7.28523 0.482413 0.666666 0.333220
17.93429 15.50559 7.36458 -0.077037 0.115236 0.011988
7.97964 9.80491 4.19916 0.062192 0.062428 -0.155832
4.97038 10.72036 3.61554 0.039048 0.010252 -0.046346
10.73332 10.78008 5.34562 -0.227799 -0.110864 -0.496966
13.43914 9.47809 5.41431 0.765251 1.112087 0.625220
11.16197 8.45294 7.23927 0.177562 -0.104402 -1.118607
18.20122 11.46987 6.60694 -0.258411 0.349865 -0.467463
19.33747 14.50864 6.68454 -0.012105 -0.426345 0.268993
19.15122 8.43003 6.59956 0.092117 0.037074 -0.843207
17.25395 6.40806 5.57687 -2.092480 0.328648 -1.877749
17.01317 7.34638 8.43008 2.091615 -0.400090 1.306810
8.37431 10.49918 2.74809 -0.219297 -0.021512 -0.062664
9.16778 10.19521 5.26377 0.833746 0.273783 0.319346
5.71103 11.23263 2.19571 0.310481 -0.371986 0.592323
3.90575 11.94516 4.00149 0.456892 0.114198 -0.184390
18.23114 11.62650 4.92365 0.290559 0.886594 0.672413
18.81115 9.98072 7.00040 -0.153147 0.325133 0.088109
19.23948 14.27451 5.03829 -0.097592 0.096036 -0.262981
20.76713 15.29956 6.92743 0.441506 1.071648 0.787751
11.78405 9.53810 5.98072 0.163328 -0.196897 0.191903
10.29997 9.22076 8.48109 -0.637890 0.004694 0.156279
14.25127 11.07175 5.58629 0.170054 0.283758 -2.165973
17.78835 7.37820 6.83153 0.488135 1.144212 2.079257
18.18077 7.73597 9.81206 -7.343090 -4.381749 -4.286870
18.23573 5.18231 4.99694 2.956505 -1.626159 -1.144832
6.02007 9.96725 5.71296 0.018663 0.044758 -0.023521
6.60438 11.56734 5.19657 0.015677 -0.111975 -0.003049
7.59654 10.87366 2.27518 0.138360 -0.039809 0.055139
7.78739 7.49642 5.08081 -0.041166 -0.061496 0.068063
8.88863 7.57213 3.69448 0.038567 -0.016830 -0.040160
7.13384 7.59917 3.42484 -0.107277 -0.100146 -0.088255
3.22466 9.24289 2.59185 0.090050 -0.007744 0.089158
3.55856 8.76275 4.28391 0.054076 0.040033 -0.120444
4.71097 8.33760 2.99071 -0.136130 0.077219 0.054917
5.16891 11.68888 1.55185 -0.385703 0.319399 -0.440395
3.06346 11.71221 4.39841 -0.406341 -0.130762 0.198170
11.21937 11.19801 3.97178 -0.111231 -0.149870 0.377689
10.70870 11.96181 6.24354 -0.074019 0.074804 0.091909
14.16617 8.36569 6.21105 -0.460904 0.547037 -0.427215
13.50223 9.26600 3.96014 0.063364 -0.210949 -0.313055
10.22974 7.47497 6.59271 0.029868 0.045629 0.138009
12.35185 7.77367 7.78326 0.177532 -0.131519 0.205555
9.33886 9.52970 8.31671 0.280468 -0.000505 0.159564
10.79658 9.79900 9.14149 -0.006206 0.297982 0.302432
14.86207 11.49723 4.74401 -1.743223 -1.323627 2.563723
14.49000 11.51174 6.50114 -0.917595 -0.246787 -1.388538
19.28993 12.80092 8.46936 -0.172669 0.015507 -0.112309
20.34054 12.34066 7.15395 0.241007 0.131023 -0.050896
18.57723 12.53669 4.66197 -0.327904 -0.947457 0.221838
16.42809 11.33341 8.35110 0.109582 0.270688 0.173848
15.70578 10.93713 6.80387 1.249545 -0.176396 0.145562
16.04769 12.67052 7.16235 0.444581 -0.944658 0.230708
17.91788 16.50465 6.91752 -0.081065 0.225838 -0.019754
17.99406 15.61165 8.45730 0.018986 0.014223 0.029111
16.98373 15.01595 7.13027 -0.197773 -0.031467 -0.013701
19.46898 15.03766 4.48435 0.000835 -0.036133 -0.095833
20.79453 16.02930 7.59979 -0.047210 -0.819390 -0.737285
19.50892 8.33496 5.11915 -0.100259 0.006460 0.465657
20.32202 8.01873 7.40188 0.117109 -0.043306 0.179970
15.96074 5.77920 6.01910 0.175888 0.042898 0.101987
16.95873 7.27034 4.33730 0.189616 -0.336644 0.533184
15.94802 8.32562 8.54073 -0.486941 0.455400 0.052550
16.54372 5.93899 8.63887 -0.039696 0.194303 0.003560
18.30663 8.60812 9.97328 1.370492 7.507766 1.591108
18.88198 7.15999 9.95014 4.572566 -3.466806 0.994372
19.02691 5.39317 4.29489 -1.608280 -0.345575 1.370846
18.55375 4.40392 5.62106 -0.361666 0.773266 -0.652706
-----------------------------------------------------------------------------------
total drift: -0.037495 -0.021501 -0.026648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.3113374171 eV
energy without entropy= -381.3229405360 energy(sigma->0) = -381.31520512
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.489 0.013 2.173
2 0.673 1.510 0.017 2.200
3 0.671 1.498 0.017 2.185
4 0.672 1.489 0.013 2.174
5 0.673 1.489 0.016 2.178
6 0.673 1.517 0.017 2.208
7 0.668 0.966 0.339 1.974
8 0.671 0.952 0.313 1.937
9 0.674 0.947 0.255 1.877
10 0.673 0.944 0.216 1.834
11 0.681 0.991 0.241 1.914
12 0.661 0.925 0.309 1.896
13 0.675 0.981 0.335 1.990
14 0.673 0.965 0.275 1.913
15 0.682 1.021 0.279 1.982
16 0.680 0.942 0.200 1.822
17 1.245 2.945 0.010 4.200
18 1.236 2.967 0.005 4.207
19 1.241 2.960 0.010 4.211
20 1.244 2.950 0.011 4.205
21 1.247 2.914 0.010 4.171
22 1.234 2.976 0.005 4.214
23 1.243 2.955 0.010 4.208
24 1.245 2.937 0.010 4.192
25 0.973 2.188 0.006 3.167
26 0.962 2.251 0.014 3.227
27 0.958 2.164 0.011 3.133
28 0.977 2.220 0.006 3.203
29 0.973 2.327 0.019 3.320
30 0.967 2.206 0.013 3.185
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.158 0.006 0.000 0.165
41 0.158 0.006 0.000 0.164
42 0.148 0.001 0.000 0.149
43 0.153 0.001 0.000 0.154
44 0.145 0.001 0.000 0.146
45 0.154 0.001 0.000 0.154
46 0.151 0.001 0.000 0.152
47 0.153 0.001 0.000 0.154
48 0.159 0.004 0.000 0.163
49 0.163 0.004 0.000 0.167
50 0.136 0.003 0.000 0.139
51 0.155 0.004 0.000 0.159
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.141 0.005 0.000 0.147
55 0.162 0.002 0.000 0.164
56 0.160 0.003 0.000 0.163
57 0.155 0.002 0.000 0.157
58 0.163 0.002 0.000 0.165
59 0.161 0.002 0.000 0.164
60 0.162 0.002 0.000 0.165
61 0.154 0.006 0.000 0.160
62 0.148 0.005 0.000 0.153
63 0.148 0.001 0.000 0.149
64 0.154 0.001 0.000 0.154
65 0.151 0.001 0.000 0.151
66 0.147 0.001 0.000 0.148
67 0.155 0.001 0.000 0.156
68 0.150 0.001 0.000 0.151
69 0.201 0.007 0.000 0.208
70 0.192 0.006 0.000 0.199
71 0.146 0.003 0.000 0.149
72 0.154 0.003 0.000 0.158
--------------------------------------------------
tot 33.11 55.70 3.00 91.80
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 661.054
User time (sec): 595.230
System time (sec): 65.824
Elapsed time (sec): 663.048
Maximum memory used (kb): 1292328.
Average memory used (kb): N/A
Minor page faults: 364728
Major page faults: 0
Voluntary context switches: 12113