./iterations/neb0_image09_iter25_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 03:24:58
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 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.643 0.472- 53 1.10 52 1.10 13 1.85 12 1.85
5 0.547 0.585 0.488- 56 1.10 55 1.11 57 1.11 12 1.84
6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.455 0.472 0.369- 44 1.51 45 1.51 27 1.73 25 1.74
11 0.383 0.419 0.500- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.601 0.579 0.429- 22 1.64 21 1.67 5 1.84 4 1.85
13 0.634 0.728 0.427- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.627 0.423 0.420- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.318 0.509 0.370- 9 1.65 7 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.586 0.319- 54 0.99 12 1.67
22 0.617 0.502 0.448- 12 1.64 14 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.682 0.769 0.442- 62 0.97 13 1.66
25 0.402 0.473 0.416- 10 1.74 9 1.75 11 1.76
26 0.355 0.458 0.585- 48 1.02 49 1.02 11 1.72
27 0.468 0.556 0.362- 51 1.01 50 1.01 10 1.73
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.592 0.387 0.632- 69 1.02 70 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.369 0.596 0.436- 9 1.49
44 0.482 0.424 0.425- 10 1.51
45 0.460 0.450 0.273- 10 1.51
46 0.352 0.370 0.460- 11 1.49
47 0.423 0.386 0.539- 11 1.49
48 0.323 0.475 0.574- 26 1.02
49 0.371 0.489 0.629- 26 1.02
50 0.498 0.565 0.331- 27 1.01
51 0.468 0.578 0.423- 27 1.01
52 0.632 0.642 0.544- 4 1.10
53 0.674 0.623 0.460- 4 1.10
54 0.606 0.627 0.293- 21 0.99
55 0.545 0.577 0.561- 5 1.11
56 0.534 0.540 0.456- 5 1.10
57 0.528 0.630 0.467- 5 1.11
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.637 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.638 0.419 0.324- 14 1.49
64 0.666 0.404 0.475- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.554- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.268- 30 1.02
72 0.607 0.222 0.354- 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)
0.224080750 0.525244610 0.340579770
0.276095410 0.395072360 0.291865350
0.145875350 0.453987560 0.241855600
0.639831050 0.642592330 0.472095870
0.547373840 0.585344350 0.487532530
0.586192240 0.777521580 0.471854100
0.277982160 0.488270660 0.298780950
0.177448850 0.533709640 0.259664510
0.368892070 0.537693450 0.374278790
0.455395160 0.471863950 0.368704690
0.383229060 0.419264760 0.500454930
0.600848310 0.578700750 0.428563940
0.634204630 0.728173550 0.426691470
0.627168950 0.423204340 0.420276860
0.562049490 0.322578050 0.350104440
0.557085350 0.368396430 0.545469180
0.290582230 0.521125600 0.200870300
0.317518040 0.508989370 0.370047630
0.201923600 0.559807800 0.165480370
0.142041670 0.594725370 0.286666830
0.593184510 0.585523180 0.318650040
0.617389890 0.501902170 0.447933270
0.629554540 0.716299350 0.316544150
0.681542400 0.769393970 0.442499300
0.402377080 0.473200400 0.416046060
0.354550810 0.458139950 0.585369160
0.468142710 0.555837970 0.361762660
0.581566970 0.371987080 0.438925750
0.592491940 0.387272730 0.631874170
0.597033180 0.259950570 0.312635870
0.212511050 0.496617000 0.399071090
0.231981810 0.576053130 0.364746540
0.265096040 0.541446920 0.170195440
0.270922090 0.372015990 0.357675000
0.307802700 0.375973870 0.265105650
0.249320740 0.377986710 0.247158810
0.119356400 0.460209760 0.191833160
0.130340830 0.436298600 0.304084760
0.168265200 0.414142790 0.218292350
0.183360540 0.582710720 0.122149540
0.113658190 0.582321380 0.312795190
0.385279620 0.557136150 0.284475080
0.368517550 0.596313520 0.436113910
0.482175380 0.424138660 0.425091610
0.459924380 0.449841460 0.272686460
0.352082640 0.370376850 0.459561440
0.423373160 0.385984170 0.538530420
0.322931870 0.474616890 0.573841720
0.370749990 0.488677160 0.629097950
0.497534600 0.565457790 0.331047770
0.467704100 0.577537020 0.422752130
0.632350240 0.641882450 0.544130100
0.673678050 0.623449040 0.460155960
0.605827660 0.626997430 0.292928530
0.545043090 0.577432970 0.560611130
0.534050090 0.539631080 0.456248220
0.528128910 0.630325080 0.466676360
0.585453360 0.827943710 0.442453720
0.588214160 0.783212680 0.544758330
0.554055640 0.753596840 0.456714230
0.637388320 0.753798260 0.278575920
0.681707290 0.804009340 0.487562040
0.638439390 0.419045250 0.323650180
0.666244750 0.403700740 0.475449130
0.520333080 0.290690440 0.382997540
0.553856830 0.365604820 0.270821940
0.520256430 0.418000870 0.553515470
0.539692730 0.299069620 0.556927390
0.598681300 0.435945780 0.647251810
0.619533200 0.358147870 0.645718700
0.621653420 0.271086900 0.268428310
0.606548810 0.222101410 0.353848560
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)
0.22408075 0.52524461 0.34057977
0.27609541 0.39507236 0.29186535
0.14587535 0.45398756 0.24185560
0.63983105 0.64259233 0.47209587
0.54737384 0.58534435 0.48753253
0.58619224 0.77752158 0.47185410
0.27798216 0.48827066 0.29878095
0.17744885 0.53370964 0.25966451
0.36889207 0.53769345 0.37427879
0.45539516 0.47186395 0.36870469
0.38322906 0.41926476 0.50045493
0.60084831 0.57870075 0.42856394
0.63420463 0.72817355 0.42669147
0.62716895 0.42320434 0.42027686
0.56204949 0.32257805 0.35010444
0.55708535 0.36839643 0.54546918
0.29058223 0.52112560 0.20087030
0.31751804 0.50898937 0.37004763
0.20192360 0.55980780 0.16548037
0.14204167 0.59472537 0.28666683
0.59318451 0.58552318 0.31865004
0.61738989 0.50190217 0.44793327
0.62955454 0.71629935 0.31654415
0.68154240 0.76939397 0.44249930
0.40237708 0.47320040 0.41604606
0.35455081 0.45813995 0.58536916
0.46814271 0.55583797 0.36176266
0.58156697 0.37198708 0.43892575
0.59249194 0.38727273 0.63187417
0.59703318 0.25995057 0.31263587
0.21251105 0.49661700 0.39907109
0.23198181 0.57605313 0.36474654
0.26509604 0.54144692 0.17019544
0.27092209 0.37201599 0.35767500
0.30780270 0.37597387 0.26510565
0.24932074 0.37798671 0.24715881
0.11935640 0.46020976 0.19183316
0.13034083 0.43629860 0.30408476
0.16826520 0.41414279 0.21829235
0.18336054 0.58271072 0.12214954
0.11365819 0.58232138 0.31279519
0.38527962 0.55713615 0.28447508
0.36851755 0.59631352 0.43611391
0.48217538 0.42413866 0.42509161
0.45992438 0.44984146 0.27268646
0.35208264 0.37037685 0.45956144
0.42337316 0.38598417 0.53853042
0.32293187 0.47461689 0.57384172
0.37074999 0.48867716 0.62909795
0.49753460 0.56545779 0.33104777
0.46770410 0.57753702 0.42275213
0.63235024 0.64188245 0.54413010
0.67367805 0.62344904 0.46015596
0.60582766 0.62699743 0.29292853
0.54504309 0.57743297 0.56061113
0.53405009 0.53963108 0.45624822
0.52812891 0.63032508 0.46667636
0.58545336 0.82794371 0.44245372
0.58821416 0.78321268 0.54475833
0.55405564 0.75359684 0.45671423
0.63738832 0.75379826 0.27857592
0.68170729 0.80400934 0.48756204
0.63843939 0.41904525 0.32365018
0.66624475 0.40370074 0.47544913
0.52033308 0.29069044 0.38299754
0.55385683 0.36560482 0.27082194
0.52025643 0.41800087 0.55351547
0.53969273 0.29906962 0.55692739
0.59868130 0.43594578 0.64725181
0.61953320 0.35814787 0.64571870
0.62165342 0.27108690 0.26842831
0.60654881 0.22210141 0.35384856
position of ions in cartesian coordinates (Angst):
6.72242250 10.50489220 5.10869655
8.28286230 7.90144720 4.37798025
4.37626050 9.07975120 3.62783400
19.19493150 12.85184660 7.08143805
16.42121520 11.70688700 7.31298795
17.58576720 15.55043160 7.07781150
8.33946480 9.76541320 4.48171425
5.32346550 10.67419280 3.89496765
11.06676210 10.75386900 5.61418185
13.66185480 9.43727900 5.53057035
11.49687180 8.38529520 7.50682395
18.02544930 11.57401500 6.42845910
19.02613890 14.56347100 6.40037205
18.81506850 8.46408680 6.30415290
16.86148470 6.45156100 5.25156660
16.71256050 7.36792860 8.18203770
8.71746690 10.42251200 3.01305450
9.52554120 10.17978740 5.55071445
6.05770800 11.19615600 2.48220555
4.26125010 11.89450740 4.30000245
17.79553530 11.71046360 4.77975060
18.52169670 10.03804340 6.71899905
18.88663620 14.32598700 4.74816225
20.44627200 15.38787940 6.63748950
12.07131240 9.46400800 6.24069090
10.63652430 9.16279900 8.78053740
14.04428130 11.11675940 5.42643990
17.44700910 7.43974160 6.58388625
17.77475820 7.74545460 9.47811255
17.91099540 5.19901140 4.68953805
6.37533150 9.93234000 5.98606635
6.95945430 11.52106260 5.47119810
7.95288120 10.82893840 2.55293160
8.12766270 7.44031980 5.36512500
9.23408100 7.51947740 3.97658475
7.47962220 7.55973420 3.70738215
3.58069200 9.20419520 2.87749740
3.91022490 8.72597200 4.56127140
5.04795600 8.28285580 3.27438525
5.50081620 11.65421440 1.83224310
3.40974570 11.64642760 4.69192785
11.55838860 11.14272300 4.26712620
11.05552650 11.92627040 6.54170865
14.46526140 8.48277320 6.37637415
13.79773140 8.99682920 4.09029690
10.56247920 7.40753700 6.89342160
12.70119480 7.71968340 8.07795630
9.68795610 9.49233780 8.60762580
11.12249970 9.77354320 9.43646925
14.92603800 11.30915580 4.96571655
14.03112300 11.55074040 6.34128195
18.97050720 12.83764900 8.16195150
20.21034150 12.46898080 6.90233940
18.17482980 12.53994860 4.39392795
16.35129270 11.54865940 8.40916695
16.02150270 10.79262160 6.84372330
15.84386730 12.60650160 7.00014540
17.56360080 16.55887420 6.63680580
17.64642480 15.66425360 8.17137495
16.62166920 15.07193680 6.85071345
19.12164960 15.07596520 4.17863880
20.45121870 16.08018680 7.31343060
19.15318170 8.38090500 4.85475270
19.98734250 8.07401480 7.13173695
15.60999240 5.81380880 5.74496310
16.61570490 7.31209640 4.06232910
15.60769290 8.36001740 8.30273205
16.19078190 5.98139240 8.35391085
17.96043900 8.71891560 9.70877715
18.58599600 7.16295740 9.68578050
18.64960260 5.42173800 4.02642465
18.19646430 4.44202820 5.30772840
--------------------------------------------------------------------------------------------------------
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 563059. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8027. 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 2422
Maximum index for augmentation-charges 1421 (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) : 0.1451261E+04 (-0.4425792E+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 = 15553.34074604
-Hartree energ DENC = -21067.91586379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59567450
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01302092
eigenvalues EBANDS = -1104.62291991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.26060994 eV
energy without entropy = 1451.24758903 energy(sigma->0) = 1451.25626964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220709E+04 (-0.1146199E+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 = 15553.34074604
-Hartree energ DENC = -21067.91586379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59567450
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01450525
eigenvalues EBANDS = -2325.33360674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.55140745 eV
energy without entropy = 230.53690220 energy(sigma->0) = 230.54657237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5924516E+03 (-0.5880494E+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 = 15553.34074604
-Hartree energ DENC = -21067.91586379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59567450
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02630700
eigenvalues EBANDS = -2917.79704506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.90022913 eV
energy without entropy = -361.92653613 energy(sigma->0) = -361.90899813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7062868E+02 (-0.7035969E+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 = 15553.34074604
-Hartree energ DENC = -21067.91586379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59567450
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02419184
eigenvalues EBANDS = -2988.42361346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.52891268 eV
energy without entropy = -432.55310452 energy(sigma->0) = -432.53697663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1595380E+01 (-0.1592361E+01)
number of electron 183.9999914 magnetization
augmentation part 8.2749721 magnetization
Broyden mixing:
rms(total) = 0.42667E+01 rms(broyden)= 0.42642E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21067.91586379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.59567450
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02448463
eigenvalues EBANDS = -2990.01928630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.12429273 eV
energy without entropy = -434.14877737 energy(sigma->0) = -434.13245428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4571624E+02 (-0.1484895E+02)
number of electron 183.9999933 magnetization
augmentation part 6.3754351 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21495.90705262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.76591996
PAW double counting = 10147.14750139 -10001.65774220
entropy T*S EENTRO = 0.03563454
eigenvalues EBANDS = -2536.37476815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.40805544 eV
energy without entropy = -388.44368998 energy(sigma->0) = -388.41993362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3430336E+01 (-0.1272398E+01)
number of electron 183.9999935 magnetization
augmentation part 6.0923533 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21638.34391336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.85184667
PAW double counting = 15073.26057098 -14928.48902392
entropy T*S EENTRO = 0.02311074
eigenvalues EBANDS = -2397.86276265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.97771990 eV
energy without entropy = -385.00083064 energy(sigma->0) = -384.98542348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1462644E+01 (-0.1885387E+00)
number of electron 183.9999935 magnetization
augmentation part 6.1825137 magnetization
Broyden mixing:
rms(total) = 0.43189E+00 rms(broyden)= 0.43182E+00
rms(prec ) = 0.45198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.2532 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21713.56321873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.85093459
PAW double counting = 17337.03780865 -17192.48903470
entropy T*S EENTRO = 0.04835493
eigenvalues EBANDS = -2324.98237237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51507600 eV
energy without entropy = -383.56343092 energy(sigma->0) = -383.53119430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5251649E+00 (-0.1626857E+00)
number of electron 183.9999935 magnetization
augmentation part 6.1606100 magnetization
Broyden mixing:
rms(total) = 0.11258E+00 rms(broyden)= 0.11242E+00
rms(prec ) = 0.13262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.3327 1.0681 1.0681 0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21796.51222807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85360488
PAW double counting = 18984.98746932 -18840.73055679
entropy T*S EENTRO = 0.02369868
eigenvalues EBANDS = -2245.19435078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98991112 eV
energy without entropy = -383.01360980 energy(sigma->0) = -382.99781068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7433607E-01 (-0.1409818E-01)
number of electron 183.9999935 magnetization
augmentation part 6.1483281 magnetization
Broyden mixing:
rms(total) = 0.87123E-01 rms(broyden)= 0.87097E-01
rms(prec ) = 0.10389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
2.2783 1.2375 0.9023 0.9912 0.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21817.56067944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48727657
PAW double counting = 19114.28640330 -18970.01896008
entropy T*S EENTRO = 0.03220004
eigenvalues EBANDS = -2224.72426707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91557505 eV
energy without entropy = -382.94777508 energy(sigma->0) = -382.92630839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4284169E-01 (-0.9422613E-02)
number of electron 183.9999935 magnetization
augmentation part 6.1484899 magnetization
Broyden mixing:
rms(total) = 0.61794E-01 rms(broyden)= 0.61745E-01
rms(prec ) = 0.77457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.2187 1.4189 1.1154 1.1154 0.8164 0.8164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21832.70919539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70274132
PAW double counting = 19094.78571222 -18950.45489508
entropy T*S EENTRO = 0.05143526
eigenvalues EBANDS = -2209.83098333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87273335 eV
energy without entropy = -382.92416862 energy(sigma->0) = -382.88987844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1294809E-01 (-0.5905956E-02)
number of electron 183.9999935 magnetization
augmentation part 6.1428833 magnetization
Broyden mixing:
rms(total) = 0.85439E-01 rms(broyden)= 0.85278E-01
rms(prec ) = 0.98545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
2.0643 2.0643 1.0695 1.0695 0.7830 0.7830 0.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21845.08136490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91591186
PAW double counting = 19087.18054916 -18942.81807325
entropy T*S EENTRO = 0.04912788
eigenvalues EBANDS = -2197.68838764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85978526 eV
energy without entropy = -382.90891314 energy(sigma->0) = -382.87616122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1609905E-01 (-0.1237932E-01)
number of electron 183.9999935 magnetization
augmentation part 6.1444624 magnetization
Broyden mixing:
rms(total) = 0.41956E-01 rms(broyden)= 0.41672E-01
rms(prec ) = 0.55424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1995
2.3018 2.3018 1.1293 1.1293 0.8837 0.7155 0.7155 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21855.15897122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07430119
PAW double counting = 19079.11036411 -18934.72246578
entropy T*S EENTRO = 0.05499141
eigenvalues EBANDS = -2187.78435756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84368622 eV
energy without entropy = -382.89867762 energy(sigma->0) = -382.86201669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4463657E-02 (-0.7051139E-02)
number of electron 183.9999935 magnetization
augmentation part 6.1412892 magnetization
Broyden mixing:
rms(total) = 0.53782E-01 rms(broyden)= 0.53633E-01
rms(prec ) = 0.63223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
2.6350 2.6350 1.1128 1.1128 0.9148 0.8721 0.8721 0.5551 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21867.17531302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26185373
PAW double counting = 19078.17374309 -18933.76296441
entropy T*S EENTRO = 0.05037167
eigenvalues EBANDS = -2175.96936524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83922256 eV
energy without entropy = -382.88959423 energy(sigma->0) = -382.85601311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4894769E-02 (-0.1401081E-02)
number of electron 183.9999935 magnetization
augmentation part 6.1404594 magnetization
Broyden mixing:
rms(total) = 0.33402E-01 rms(broyden)= 0.33393E-01
rms(prec ) = 0.39944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
3.2743 2.5665 1.0911 1.0911 1.1327 1.1327 0.9692 0.6826 0.6826 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21881.19948057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45515925
PAW double counting = 19066.12687461 -18921.69226484
entropy T*S EENTRO = 0.05096078
eigenvalues EBANDS = -2162.15802865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83432779 eV
energy without entropy = -382.88528857 energy(sigma->0) = -382.85131471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9020493E-02 (-0.1770509E-02)
number of electron 183.9999935 magnetization
augmentation part 6.1386638 magnetization
Broyden mixing:
rms(total) = 0.24217E-01 rms(broyden)= 0.24060E-01
rms(prec ) = 0.28377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
3.3603 2.5407 1.2794 1.2794 0.9994 0.9994 1.0801 0.9000 0.6610 0.6610
0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21894.53398477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57773083
PAW double counting = 19037.12783663 -18892.68109496
entropy T*S EENTRO = 0.05324020
eigenvalues EBANDS = -2148.96952785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84334828 eV
energy without entropy = -382.89658848 energy(sigma->0) = -382.86109501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7740257E-02 (-0.5433297E-03)
number of electron 183.9999935 magnetization
augmentation part 6.1386325 magnetization
Broyden mixing:
rms(total) = 0.16032E-01 rms(broyden)= 0.15995E-01
rms(prec ) = 0.19035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
3.7870 2.5022 1.5175 1.1625 1.1625 0.9991 0.9991 0.8107 0.8107 0.6453
0.6453 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21898.72398324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60287881
PAW double counting = 19030.78693756 -18886.33943422
entropy T*S EENTRO = 0.05069135
eigenvalues EBANDS = -2144.81063045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85108854 eV
energy without entropy = -382.90177989 energy(sigma->0) = -382.86798566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4918730E-02 (-0.1724763E-03)
number of electron 183.9999935 magnetization
augmentation part 6.1384006 magnetization
Broyden mixing:
rms(total) = 0.14291E-01 rms(broyden)= 0.14262E-01
rms(prec ) = 0.16598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
4.0102 2.4662 1.8373 1.1073 1.1073 1.1223 1.1223 0.7114 0.7114 0.7728
0.7728 0.3501 0.5532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21902.93092276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63173141
PAW double counting = 19025.88050134 -18881.42993335
entropy T*S EENTRO = 0.05119111
eigenvalues EBANDS = -2140.64102665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85600727 eV
energy without entropy = -382.90719838 energy(sigma->0) = -382.87307097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5323720E-02 (-0.6570812E-04)
number of electron 183.9999935 magnetization
augmentation part 6.1384655 magnetization
Broyden mixing:
rms(total) = 0.84543E-02 rms(broyden)= 0.84511E-02
rms(prec ) = 0.10330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
4.7670 2.5792 2.2362 1.1634 1.1634 1.2386 1.1212 1.1212 0.7736 0.7406
0.7406 0.6114 0.6114 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21905.65336245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64696256
PAW double counting = 19027.82466867 -18883.37401311
entropy T*S EENTRO = 0.05138385
eigenvalues EBANDS = -2137.93942215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86133099 eV
energy without entropy = -382.91271484 energy(sigma->0) = -382.87845894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9111071E-02 (-0.1002260E-03)
number of electron 183.9999935 magnetization
augmentation part 6.1385758 magnetization
Broyden mixing:
rms(total) = 0.42075E-02 rms(broyden)= 0.41927E-02
rms(prec ) = 0.53324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
5.7294 2.6554 2.4331 1.3496 1.0904 1.0904 1.0755 1.0755 0.9194 0.9194
0.7276 0.7276 0.6454 0.6454 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21909.42360293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65293067
PAW double counting = 19029.64415184 -18885.19181385
entropy T*S EENTRO = 0.05177568
eigenvalues EBANDS = -2134.18633511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87044206 eV
energy without entropy = -382.92221774 energy(sigma->0) = -382.88770062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4257821E-02 (-0.4322040E-04)
number of electron 183.9999935 magnetization
augmentation part 6.1385959 magnetization
Broyden mixing:
rms(total) = 0.42138E-02 rms(broyden)= 0.42087E-02
rms(prec ) = 0.49951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
5.8746 2.5555 2.5555 1.1263 1.1263 1.2006 1.2006 1.1971 0.9318 0.9318
0.7965 0.7965 0.6335 0.6335 0.6556 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21911.08101944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65545052
PAW double counting = 19029.25392970 -18884.80041315
entropy T*S EENTRO = 0.05146933
eigenvalues EBANDS = -2132.53656849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87469988 eV
energy without entropy = -382.92616921 energy(sigma->0) = -382.89185633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3013999E-02 (-0.1369899E-04)
number of electron 183.9999935 magnetization
augmentation part 6.1386330 magnetization
Broyden mixing:
rms(total) = 0.31615E-02 rms(broyden)= 0.31576E-02
rms(prec ) = 0.37546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
6.4268 2.9088 2.4739 1.5379 1.5379 1.0736 1.0736 1.1212 1.0440 1.0440
0.8828 0.8828 0.6453 0.6453 0.6687 0.6687 0.3504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21911.50504190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65238702
PAW double counting = 19031.72213797 -18887.26884323
entropy T*S EENTRO = 0.05162369
eigenvalues EBANDS = -2132.11242907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87771388 eV
energy without entropy = -382.92933757 energy(sigma->0) = -382.89492178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3277928E-02 (-0.1445185E-04)
number of electron 183.9999935 magnetization
augmentation part 6.1385017 magnetization
Broyden mixing:
rms(total) = 0.28792E-02 rms(broyden)= 0.28742E-02
rms(prec ) = 0.32966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
6.9091 3.2508 2.2937 1.6972 1.6972 1.4238 1.0822 1.0822 1.0710 1.0710
0.9012 0.9012 0.7881 0.7881 0.6379 0.6379 0.3504 0.6914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.18712459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64868990
PAW double counting = 19033.63746620 -18889.18435108
entropy T*S EENTRO = 0.05164533
eigenvalues EBANDS = -2131.42976921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88099181 eV
energy without entropy = -382.93263714 energy(sigma->0) = -382.89820692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2806892E-02 (-0.1575758E-04)
number of electron 183.9999935 magnetization
augmentation part 6.1383750 magnetization
Broyden mixing:
rms(total) = 0.14962E-02 rms(broyden)= 0.14940E-02
rms(prec ) = 0.17070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
7.4705 3.6454 2.2735 2.2735 1.2154 1.2154 1.2052 1.2052 1.0145 1.0145
0.9156 0.9156 0.8737 0.8737 0.3504 0.6402 0.6402 0.7096 0.7096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.57888524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64359236
PAW double counting = 19035.40657996 -18890.95320404
entropy T*S EENTRO = 0.05166766
eigenvalues EBANDS = -2131.03600103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88379870 eV
energy without entropy = -382.93546636 energy(sigma->0) = -382.90102125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8361574E-03 (-0.3572377E-05)
number of electron 183.9999935 magnetization
augmentation part 6.1383662 magnetization
Broyden mixing:
rms(total) = 0.20778E-02 rms(broyden)= 0.20754E-02
rms(prec ) = 0.23338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
7.6904 4.1015 2.3820 2.3820 1.5000 1.5000 1.0354 1.0354 1.1502 1.0824
1.0824 0.9640 0.9640 0.8058 0.8058 0.3504 0.6387 0.6387 0.7246 0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.71015658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64215270
PAW double counting = 19035.89370872 -18891.44044822
entropy T*S EENTRO = 0.05182302
eigenvalues EBANDS = -2130.90416614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88463486 eV
energy without entropy = -382.93645788 energy(sigma->0) = -382.90190920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7340946E-03 (-0.3144476E-05)
number of electron 183.9999935 magnetization
augmentation part 6.1383202 magnetization
Broyden mixing:
rms(total) = 0.75433E-03 rms(broyden)= 0.75189E-03
rms(prec ) = 0.88403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
8.0152 4.4595 2.5132 2.5132 1.7530 1.7530 1.0575 1.0575 1.1789 1.1789
1.0054 1.0054 1.0178 0.3504 0.7974 0.7974 0.6391 0.6391 0.7661 0.7202
0.7202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.75043075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64075458
PAW double counting = 19036.08188027 -18891.62869397
entropy T*S EENTRO = 0.05171110
eigenvalues EBANDS = -2130.86304182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88536895 eV
energy without entropy = -382.93708005 energy(sigma->0) = -382.90260599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4332389E-03 (-0.3012709E-05)
number of electron 183.9999935 magnetization
augmentation part 6.1383376 magnetization
Broyden mixing:
rms(total) = 0.13175E-02 rms(broyden)= 0.13128E-02
rms(prec ) = 0.14383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
8.0939 4.6107 2.5493 2.5493 1.6784 1.6784 1.0109 1.0109 1.1268 1.1268
1.1204 1.1023 1.1023 0.8165 0.8165 0.3504 0.6392 0.6392 0.8158 0.8158
0.7033 0.7033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.76318408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63978045
PAW double counting = 19035.65463420 -18891.20120913
entropy T*S EENTRO = 0.05161377
eigenvalues EBANDS = -2130.84988904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88580219 eV
energy without entropy = -382.93741596 energy(sigma->0) = -382.90300678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1202883E-03 (-0.5479982E-06)
number of electron 183.9999935 magnetization
augmentation part 6.1383407 magnetization
Broyden mixing:
rms(total) = 0.71627E-03 rms(broyden)= 0.71592E-03
rms(prec ) = 0.78445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6242
8.2097 4.8846 2.6858 2.6858 1.6232 1.6232 1.4238 1.0809 1.0809 1.2612
1.2612 1.0694 1.0694 0.9776 0.9776 0.8035 0.8035 0.3504 0.6393 0.6393
0.7668 0.7196 0.7196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.78000239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63983844
PAW double counting = 19035.46036703 -18891.00694487
entropy T*S EENTRO = 0.05167038
eigenvalues EBANDS = -2130.83330270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88592248 eV
energy without entropy = -382.93759286 energy(sigma->0) = -382.90314594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1868987E-03 (-0.1020933E-05)
number of electron 183.9999935 magnetization
augmentation part 6.1383385 magnetization
Broyden mixing:
rms(total) = 0.39719E-03 rms(broyden)= 0.39435E-03
rms(prec ) = 0.44434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
8.3462 5.4885 2.8265 2.4200 2.1778 1.5816 1.5816 1.0643 1.0643 1.0804
1.0804 1.1475 1.1475 0.3504 0.9773 0.9773 0.8138 0.8138 0.6392 0.6392
0.8502 0.8502 0.7220 0.7220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.80508312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63992912
PAW double counting = 19035.01681055 -18890.56337942
entropy T*S EENTRO = 0.05170356
eigenvalues EBANDS = -2130.80854171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88610938 eV
energy without entropy = -382.93781294 energy(sigma->0) = -382.90334390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6347324E-04 (-0.2406008E-06)
number of electron 183.9999935 magnetization
augmentation part 6.1383388 magnetization
Broyden mixing:
rms(total) = 0.18476E-03 rms(broyden)= 0.18444E-03
rms(prec ) = 0.21345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
8.4849 5.6561 3.0779 2.4992 2.1686 1.5087 1.5087 1.1242 1.1242 1.3704
1.0770 1.0770 1.1240 1.1240 0.3504 0.9339 0.9339 0.8112 0.8112 0.6392
0.6392 0.8919 0.7953 0.7183 0.7183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.81136687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63994205
PAW double counting = 19035.17344602 -18890.72009865
entropy T*S EENTRO = 0.05167917
eigenvalues EBANDS = -2130.80222621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88617285 eV
energy without entropy = -382.93785202 energy(sigma->0) = -382.90339924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4553389E-04 (-0.1569816E-06)
number of electron 183.9999935 magnetization
augmentation part 6.1383419 magnetization
Broyden mixing:
rms(total) = 0.13845E-03 rms(broyden)= 0.13811E-03
rms(prec ) = 0.16217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
8.5864 5.8985 3.2607 2.4757 1.9745 1.7672 1.4591 1.4591 1.2718 1.2718
1.1131 1.1131 1.1194 1.1194 1.0124 1.0124 0.3504 0.8089 0.8089 0.6392
0.6392 0.8706 0.8706 0.7935 0.7204 0.7204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.81949439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63996487
PAW double counting = 19035.07032029 -18890.61698365
entropy T*S EENTRO = 0.05167446
eigenvalues EBANDS = -2130.79415161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88621839 eV
energy without entropy = -382.93789285 energy(sigma->0) = -382.90344321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2801324E-04 (-0.8552158E-07)
number of electron 183.9999935 magnetization
augmentation part 6.1383395 magnetization
Broyden mixing:
rms(total) = 0.94334E-04 rms(broyden)= 0.94005E-04
rms(prec ) = 0.11338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
8.6428 6.1261 3.7000 2.4477 2.4477 1.6794 1.3903 1.3903 1.1310 1.1310
1.2209 1.2209 1.1591 1.1591 1.0450 1.0450 0.3504 1.0244 1.0244 0.8118
0.8118 0.6392 0.6392 0.9006 0.7935 0.7194 0.7194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.82737722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63997442
PAW double counting = 19035.07038619 -18890.61707713
entropy T*S EENTRO = 0.05168825
eigenvalues EBANDS = -2130.78629255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88624640 eV
energy without entropy = -382.93793465 energy(sigma->0) = -382.90347582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1980660E-04 (-0.6733295E-07)
number of electron 183.9999935 magnetization
augmentation part 6.1383387 magnetization
Broyden mixing:
rms(total) = 0.86781E-04 rms(broyden)= 0.86699E-04
rms(prec ) = 0.97354E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
8.7301 6.6049 4.1250 2.6472 2.4866 1.5057 1.5057 1.6957 1.2968 1.2968
1.0991 1.0991 1.0856 1.0856 1.2327 1.2327 0.3504 0.8118 0.8118 0.6392
0.6392 1.0125 1.0125 0.9060 0.9060 0.7725 0.7182 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.83403401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63999162
PAW double counting = 19035.05244565 -18890.59914474
entropy T*S EENTRO = 0.05168291
eigenvalues EBANDS = -2130.77965927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88626621 eV
energy without entropy = -382.93794912 energy(sigma->0) = -382.90349384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8783718E-05 (-0.3446182E-07)
number of electron 183.9999935 magnetization
augmentation part 6.1383387 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15553.34074604
-Hartree energ DENC = -21912.83658023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63996985
PAW double counting = 19035.07613872 -18890.62283375
entropy T*S EENTRO = 0.05167881
eigenvalues EBANDS = -2130.77710001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88627499 eV
energy without entropy = -382.93795379 energy(sigma->0) = -382.90350126
--------------------------------------------------------------------------------------------------------
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 -57.5338 2 -57.3840 3 -57.9353 4 -57.6125 5 -57.5411
6 -58.0769 7 -93.0030 8 -93.4791 9 -92.9505 10 -92.7105
11 -92.7600 12 -93.1217 13 -93.5948 14 -93.1434 15 -92.8103
16 -92.7477 17 -79.3193 18 -79.6406 19 -80.3951 20 -80.2061
21 -79.5745 22 -79.7822 23 -80.5384 24 -80.3070 25 -71.9106
26 -72.2430 27 -72.1520 28 -71.9349 29 -72.1478 30 -72.2933
31 -41.6604 32 -41.5649 33 -43.3642 34 -41.1802 35 -41.1341
36 -41.2418 37 -41.7353 38 -41.7682 39 -41.7012 40 -44.7137
41 -44.6470 42 -39.6299 43 -39.7208 44 -39.7362 45 -39.5853
46 -39.7359 47 -39.8272 48 -42.9216 49 -42.9393 50 -42.8733
51 -42.9542 52 -41.8259 53 -41.7302 54 -43.4899 55 -41.3956
56 -41.4892 57 -41.4423 58 -41.8712 59 -41.8875 60 -41.8319
61 -44.8523 62 -44.7721 63 -39.9595 64 -39.8572 65 -39.8433
66 -39.8245 67 -39.6966 68 -39.7836 69 -42.9004 70 -42.8732
71 -43.0092 72 -43.0197
E-fermi : -5.1654 XC(G=0): -1.0166 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1073 2.00000
2 -24.9673 2.00000
3 -24.5614 2.00000
4 -24.4091 2.00000
5 -24.1431 2.00000
6 -24.0217 2.00000
7 -23.6046 2.00000
8 -23.4871 2.00000
9 -20.6607 2.00000
10 -20.4927 2.00000
11 -20.3563 2.00000
12 -20.3059 2.00000
13 -19.5440 2.00000
14 -19.4516 2.00000
15 -17.3789 2.00000
16 -17.1914 2.00000
17 -16.9157 2.00000
18 -16.6608 2.00000
19 -16.4432 2.00000
20 -16.2360 2.00000
21 -13.7214 2.00000
22 -13.5495 2.00000
23 -13.3938 2.00000
24 -13.1696 2.00000
25 -12.7729 2.00000
26 -12.7537 2.00000
27 -12.5831 2.00000
28 -12.4688 2.00000
29 -12.2578 2.00000
30 -12.0357 2.00000
31 -11.6986 2.00000
32 -11.5421 2.00000
33 -11.4199 2.00000
34 -11.3673 2.00000
35 -11.3172 2.00000
36 -11.3051 2.00000
37 -10.5599 2.00000
38 -10.4928 2.00000
39 -10.3379 2.00000
40 -10.1445 2.00000
41 -10.0885 2.00000
42 -9.9212 2.00000
43 -9.8882 2.00000
44 -9.7499 2.00000
45 -9.7390 2.00000
46 -9.6489 2.00000
47 -9.5807 2.00000
48 -9.5412 2.00000
49 -9.4922 2.00000
50 -9.3776 2.00000
51 -9.2906 2.00000
52 -9.2337 2.00000
53 -9.1046 2.00000
54 -9.0512 2.00000
55 -9.0157 2.00000
56 -8.8698 2.00000
57 -8.8562 2.00000
58 -8.6828 2.00000
59 -8.6131 2.00000
60 -8.5997 2.00000
61 -8.4977 2.00000
62 -8.3188 2.00000
63 -8.2053 2.00000
64 -8.1623 2.00000
65 -8.1435 2.00000
66 -8.0137 2.00000
67 -7.9231 2.00000
68 -7.8561 2.00000
69 -7.7924 2.00000
70 -7.7488 2.00000
71 -7.5280 2.00000
72 -7.4415 2.00000
73 -7.4273 2.00000
74 -7.3206 2.00000
75 -7.1865 2.00000
76 -7.1233 2.00000
77 -7.0449 2.00000
78 -6.9818 2.00000
79 -6.8874 2.00000
80 -6.8182 2.00000
81 -6.7896 2.00000
82 -6.6547 2.00000
83 -6.6347 2.00000
84 -6.4806 2.00000
85 -6.0741 2.00000
86 -6.0386 2.00000
87 -5.8793 2.00001
88 -5.7944 2.00008
89 -5.4345 2.06713
90 -5.3780 2.06095
91 -5.3334 1.99919
92 -5.2930 1.87265
93 -0.8379 -0.00000
94 -0.7389 -0.00000
95 -0.4176 -0.00000
96 -0.2728 -0.00000
97 -0.1914 -0.00000
98 -0.1055 -0.00000
99 -0.0208 -0.00000
100 0.0127 -0.00000
101 0.1688 0.00000
102 0.2271 0.00000
103 0.2688 0.00000
104 0.3431 0.00000
105 0.3865 0.00000
106 0.4231 0.00000
107 0.5187 0.00000
108 0.5681 0.00000
109 0.5776 0.00000
110 0.6214 0.00000
111 0.6743 0.00000
112 0.6787 0.00000
113 0.7025 0.00000
114 0.7303 0.00000
115 0.7712 0.00000
116 0.8008 0.00000
117 0.8145 0.00000
118 0.8358 0.00000
119 0.8521 0.00000
120 0.8921 0.00000
121 0.9092 0.00000
122 0.9455 0.00000
123 0.9883 0.00000
124 1.0464 0.00000
125 1.0741 0.00000
126 1.0945 0.00000
127 1.1267 0.00000
128 1.1434 0.00000
129 1.1607 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
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.099 0.202 -0.035 0.015 0.031 -0.006
-3.073 1.330 -0.075 -0.159 0.035 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.035 0.035 -0.005 0.002 1.602 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4709.56568 4845.62974 5998.13266 710.52891 -492.27263 1144.57778
Hartree 6664.40296 6967.76877 8280.66702 630.43452 -422.63495 1117.96303
E(xc) -724.04868 -724.53259 -724.31093 0.15172 -0.30310 -0.07628
Local -13361.80932-13803.11320-16250.86171 -1338.03798 894.90719 -2268.47335
n-local -65.29815 -60.90657 -63.43642 -0.80944 0.16307 -2.08590
augment 10.79522 10.05975 9.97056 -0.27155 1.36301 0.03899
Kinetic 2749.37886 2741.76745 2725.14499 0.85950 19.29170 10.29500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2506749 -10.5639170 -11.9310834 2.8556955 0.5142901 2.2392617
in kB -0.7567039 -1.8805854 -2.1239679 0.5083701 0.0915538 0.3986327
external PRESSURE = -1.5870857 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.310E+02 -.107E+03 -.106E+03 0.296E+02 0.103E+03 -.121E+01 0.136E+01 0.328E+01 0.301E-04 -.320E-04 0.663E-04
0.658E+02 0.184E+03 0.285E+02 -.655E+02 -.181E+03 -.282E+02 -.322E+00 -.307E+01 -.271E+00 0.711E-04 -.323E-04 0.332E-04
0.160E+03 0.112E+03 0.252E+02 -.159E+03 -.109E+03 -.249E+02 -.166E+01 -.260E+01 -.241E+00 0.263E-04 0.171E-04 0.860E-05
-.154E+03 -.350E+02 -.101E+03 0.152E+03 0.358E+02 0.989E+02 0.186E+01 -.102E+01 0.254E+01 -.290E-04 -.224E-04 0.253E-04
0.517E+02 -.831E+02 -.126E+03 -.487E+02 0.841E+02 0.126E+03 -.344E+01 -.109E+01 -.357E-01 -.105E-05 -.115E-04 0.854E-04
0.500E+02 -.155E+03 -.621E+02 -.479E+02 0.154E+03 0.609E+02 -.206E+01 0.169E+01 0.116E+01 0.285E-05 -.126E-03 0.744E-04
0.938E+02 0.562E+02 0.721E+00 -.959E+02 -.579E+02 -.213E+01 0.201E+01 0.167E+01 0.139E+01 0.110E-03 -.978E-05 0.492E-04
0.124E+03 0.232E+02 -.211E+02 -.124E+03 -.261E+02 0.228E+02 0.736E-01 0.283E+01 -.172E+01 0.480E-04 -.376E-04 0.199E-04
-.459E+01 -.161E+03 0.226E+02 0.592E+01 0.163E+03 -.243E+02 -.129E+01 -.197E+01 0.168E+01 -.914E-04 -.105E-05 0.522E-04
-.363E+02 0.108E+03 0.777E+02 0.374E+02 -.108E+03 -.781E+02 -.139E+01 -.105E+01 0.146E+00 -.200E-04 -.976E-04 -.128E-04
0.279E+02 0.167E+03 -.855E+02 -.282E+02 -.169E+03 0.864E+02 0.371E+00 0.211E+01 -.115E+01 -.139E-03 0.446E-04 0.164E-03
-.721E+02 -.580E+02 -.425E+02 0.704E+02 0.614E+02 0.447E+02 0.182E+01 -.336E+01 -.250E+01 0.279E-04 -.108E-03 0.410E-04
-.440E+02 -.971E+02 -.517E+02 0.429E+02 0.965E+02 0.545E+02 0.126E+01 0.479E+00 -.278E+01 -.448E-04 -.967E-04 0.317E-04
-.221E+03 0.105E+03 0.532E+02 0.223E+03 -.108E+03 -.547E+02 -.216E+01 0.272E+01 0.159E+01 -.389E-04 0.107E-03 0.179E-03
0.424E+02 0.111E+03 0.943E+02 -.443E+02 -.111E+03 -.960E+02 0.191E+01 0.480E+00 0.179E+01 -.318E-03 0.445E-03 0.264E-03
0.572E+02 0.123E+03 -.106E+03 -.587E+02 -.123E+03 0.109E+03 0.151E+01 -.113E+00 -.216E+01 0.242E-03 0.973E-04 0.262E-03
-.718E+02 -.639E+02 0.266E+03 0.108E+03 0.610E+02 -.276E+03 -.360E+02 0.288E+01 0.105E+02 0.135E-03 -.516E-04 -.262E-04
0.965E+02 -.575E+02 -.108E+03 -.103E+03 0.547E+02 0.126E+03 0.675E+01 0.285E+01 -.180E+02 0.118E-03 -.517E-04 0.167E-03
0.749E+02 -.113E+03 0.244E+03 -.411E+02 0.104E+03 -.242E+03 -.338E+02 0.845E+01 -.179E+01 0.671E-04 -.108E-03 -.237E-04
0.244E+03 -.228E+03 -.520E+02 -.228E+03 0.261E+03 0.434E+02 -.158E+02 -.332E+02 0.859E+01 0.224E-04 -.123E-03 0.110E-03
-.394E+02 0.849E+01 0.299E+03 0.221E+02 -.366E+02 -.315E+03 0.174E+02 0.285E+02 0.161E+02 0.226E-04 -.180E-04 -.919E-04
-.235E+03 0.532E+02 -.738E+02 0.239E+03 -.533E+02 0.870E+02 -.371E+01 -.718E-01 -.132E+02 0.113E-04 -.902E-04 0.165E-03
-.918E+02 -.123E+03 0.257E+03 0.813E+02 0.898E+02 -.263E+03 0.106E+02 0.333E+02 0.558E+01 -.112E-04 -.131E-03 -.429E-04
-.318E+03 -.180E+03 -.246E+02 0.345E+03 0.166E+03 0.138E+01 -.268E+02 0.140E+02 0.232E+02 -.155E-03 -.205E-03 0.587E-04
0.170E+02 0.625E+02 -.195E+02 -.175E+02 -.640E+02 0.208E+02 0.607E+00 0.148E+01 -.140E+01 -.118E-03 -.362E-04 0.115E-03
0.107E+03 0.410E+02 -.211E+03 -.106E+03 -.558E+02 0.214E+03 -.105E+01 0.148E+02 -.332E+01 -.164E-05 -.136E-04 -.170E-04
0.398E+02 -.139E+03 0.105E+03 -.567E+02 0.142E+03 -.117E+03 0.168E+02 -.317E+01 0.122E+02 0.158E-04 0.796E-05 0.301E-04
-.589E+02 0.139E+03 0.259E+01 0.575E+02 -.140E+03 -.218E+01 0.137E+01 0.656E+00 -.491E+00 -.299E-05 0.203E-03 0.381E-03
-.841E+02 0.852E+02 -.217E+03 0.713E+02 -.905E+02 0.223E+03 0.130E+02 0.523E+01 -.540E+01 -.150E-03 -.178E-04 0.670E-04
-.804E+02 0.189E+03 0.104E+03 0.665E+02 -.190E+03 -.110E+03 0.139E+02 0.125E+01 0.601E+01 0.106E-03 0.233E-03 0.243E-03
0.459E+02 0.278E+02 -.720E+02 -.476E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 0.310E-05 -.431E-05 0.295E-04
0.112E+02 -.739E+02 -.428E+02 -.101E+02 0.788E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.848E-05 -.760E-05 0.236E-04
0.473E+02 -.466E+02 0.779E+02 -.534E+02 0.500E+02 -.818E+02 0.613E+01 -.338E+01 0.393E+01 0.333E-04 -.188E-04 0.262E-05
0.287E+02 0.637E+02 -.495E+02 -.294E+02 -.660E+02 0.543E+02 0.717E+00 0.230E+01 -.481E+01 0.205E-04 -.723E-05 0.125E-04
-.338E+02 0.606E+02 0.342E+02 0.385E+02 -.625E+02 -.362E+02 -.465E+01 0.190E+01 0.197E+01 0.164E-04 -.118E-04 0.983E-05
0.513E+02 0.586E+02 0.414E+02 -.551E+02 -.603E+02 -.446E+02 0.386E+01 0.171E+01 0.327E+01 0.163E-04 -.107E-04 -.685E-07
0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.506E+02 0.389E+01 -.555E+00 0.367E+01 -.422E-05 0.310E-05 -.143E-04
0.582E+02 0.406E+02 -.475E+02 -.605E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.389E-05 0.267E-05 0.290E-04
0.459E+01 0.678E+02 0.278E+02 -.134E+01 -.717E+02 -.295E+02 -.325E+01 0.393E+01 0.174E+01 0.196E-04 -.979E-05 -.972E-05
0.660E+02 -.599E+02 0.935E+02 -.706E+02 0.638E+02 -.991E+02 0.458E+01 -.397E+01 0.566E+01 0.971E-05 -.140E-04 -.153E-04
0.115E+03 0.354E+00 -.451E+02 -.122E+03 -.222E+01 0.484E+02 0.734E+01 0.187E+01 -.336E+01 -.291E-04 -.184E-04 0.383E-04
-.608E+01 -.346E+02 0.509E+02 0.705E+01 0.355E+02 -.538E+02 -.110E+01 -.869E+00 0.289E+01 -.166E-05 -.271E-05 0.431E-05
0.122E+02 -.633E+02 -.290E+02 -.122E+02 0.657E+02 0.309E+02 0.268E-01 -.241E+01 -.189E+01 -.176E-05 -.143E-04 0.183E-04
-.576E+01 0.372E+02 -.102E+02 0.732E+01 -.388E+02 0.118E+02 -.156E+01 0.190E+01 -.168E+01 -.146E-04 -.741E-05 0.661E-05
-.267E+01 0.261E+02 0.582E+02 0.278E+01 -.271E+02 -.608E+02 -.290E+00 0.823E+00 0.284E+01 -.122E-04 -.542E-05 -.644E-05
0.291E+02 0.609E+02 -.254E+01 -.311E+02 -.631E+02 0.128E+01 0.195E+01 0.205E+01 0.131E+01 0.825E-05 0.131E-04 0.166E-04
-.132E+02 0.443E+02 -.344E+02 0.157E+02 -.457E+02 0.356E+02 -.252E+01 0.141E+01 -.120E+01 -.326E-04 0.169E-04 -.715E-05
0.880E+02 -.190E+02 -.269E+02 -.947E+02 0.213E+02 0.257E+02 0.671E+01 -.223E+01 0.118E+01 0.929E-04 -.295E-04 0.193E-04
-.173E+02 -.433E+02 -.799E+02 0.206E+02 0.474E+02 0.845E+02 -.340E+01 -.419E+01 -.467E+01 -.493E-04 -.504E-04 -.684E-04
-.447E+02 -.314E+02 0.600E+02 0.513E+02 0.332E+02 -.637E+02 -.631E+01 -.143E+01 0.345E+01 0.448E-04 0.167E-04 -.370E-04
0.152E+02 -.596E+02 -.619E+02 -.153E+02 0.632E+02 0.686E+02 0.214E+00 -.319E+01 -.658E+01 -.119E-04 0.277E-04 0.664E-04
-.209E+02 -.111E+02 -.862E+02 0.201E+02 0.112E+02 0.914E+02 0.108E+01 0.101E+00 -.516E+01 -.135E-04 -.314E-05 0.281E-04
-.973E+02 0.160E+02 -.713E+01 0.102E+03 -.177E+02 0.641E+01 -.493E+01 0.191E+01 0.861E+00 -.421E-05 -.136E-04 -.179E-05
-.375E+02 -.613E+02 0.800E+02 0.402E+02 0.674E+02 -.829E+02 -.291E+01 -.643E+01 0.321E+01 0.168E-05 -.243E-05 -.253E-04
0.109E+02 -.955E+01 -.858E+02 -.110E+02 0.896E+01 0.906E+02 0.418E+00 0.796E+00 -.517E+01 -.452E-05 -.252E-05 0.342E-04
0.257E+02 0.302E+02 -.171E+01 -.284E+02 -.345E+02 -.258E+00 0.191E+01 0.450E+01 0.222E+01 0.587E-05 -.789E-05 0.190E-04
0.405E+02 -.668E+02 -.783E+01 -.431E+02 0.705E+02 0.660E+01 0.265E+01 -.420E+01 0.144E+01 -.863E-05 0.386E-05 0.184E-04
0.104E+02 -.831E+02 0.142E+02 -.106E+02 0.880E+02 -.164E+02 0.171E+00 -.493E+01 0.213E+01 -.541E-05 -.233E-04 0.120E-04
0.322E+01 -.371E+02 -.736E+02 -.298E+01 0.377E+02 0.790E+02 -.221E+00 -.575E+00 -.533E+01 -.222E-05 -.223E-04 0.518E-04
0.613E+02 -.172E+02 0.171E+00 -.660E+02 0.149E+02 -.129E+01 0.477E+01 0.230E+01 0.110E+01 -.174E-04 -.314E-04 0.111E-04
-.362E+02 -.897E+02 0.876E+02 0.381E+02 0.960E+02 -.927E+02 -.200E+01 -.628E+01 0.504E+01 0.110E-05 -.102E-04 -.395E-04
-.382E+02 -.908E+02 -.719E+02 0.386E+02 0.969E+02 0.777E+02 -.290E+00 -.601E+01 -.579E+01 -.135E-04 -.409E-05 0.492E-04
-.493E+02 0.154E+02 0.527E+02 0.500E+02 -.156E+02 -.558E+02 -.715E+00 0.110E+00 0.301E+01 0.156E-04 0.376E-04 0.120E-04
-.743E+02 0.263E+02 -.193E+02 0.768E+02 -.272E+02 0.210E+02 -.245E+01 0.796E+00 -.175E+01 -.160E-04 0.889E-05 0.309E-04
0.351E+02 0.482E+02 0.178E+01 -.377E+02 -.495E+02 -.782E+00 0.264E+01 0.134E+01 -.991E+00 -.694E-04 0.309E-04 0.401E-04
0.423E+01 0.349E+01 0.554E+02 -.478E+01 -.167E+01 -.579E+02 0.546E+00 -.180E+01 0.249E+01 -.419E-04 0.673E-04 0.504E-05
0.294E+02 -.787E-01 -.332E+02 -.317E+02 0.211E+01 0.335E+02 0.232E+01 -.204E+01 -.253E+00 0.393E-04 -.662E-05 0.330E-04
0.154E+02 0.605E+02 -.260E+02 -.165E+02 -.634E+02 0.264E+02 0.112E+01 0.285E+01 -.385E+00 0.257E-04 0.456E-04 0.218E-04
-.309E+02 -.570E+02 -.572E+02 0.322E+02 0.638E+02 0.589E+02 -.124E+01 -.686E+01 -.170E+01 -.418E-04 -.161E-03 -.419E-04
-.781E+02 0.581E+02 -.462E+02 0.836E+02 -.621E+02 0.477E+02 -.560E+01 0.410E+01 -.153E+01 -.146E-03 0.107E-03 -.452E-04
-.720E+02 0.125E+02 0.655E+02 0.771E+02 -.110E+02 -.703E+02 -.515E+01 -.154E+01 0.477E+01 0.199E-03 0.929E-04 -.146E-03
-.366E+02 0.845E+02 -.324E+02 0.385E+02 -.898E+02 0.367E+02 -.193E+01 0.538E+01 -.430E+01 0.731E-04 -.157E-03 0.190E-03
-----------------------------------------------------------------------------------------------
0.342E+02 -.550E+02 -.325E+02 0.995E-13 0.327E-12 -.306E-12 -.342E+02 0.550E+02 0.324E+02 0.247E-04 -.450E-03 0.285E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72242 10.50489 5.10870 -0.023391 -0.006254 -0.011283
8.28286 7.90145 4.37798 0.002303 -0.017258 0.006382
4.37626 9.07975 3.62783 0.011205 0.003191 0.004069
19.19493 12.85185 7.08144 0.002622 -0.280128 -0.011029
16.42122 11.70689 7.31299 -0.463481 -0.080635 0.029714
17.58577 15.55043 7.07781 0.013160 -0.004552 0.001496
8.33946 9.76541 4.48171 -0.066861 -0.010167 -0.015586
5.32347 10.67419 3.89497 -0.027015 -0.002461 -0.005706
11.06676 10.75387 5.61418 0.033573 -0.072370 -0.002449
13.66185 9.43728 5.53057 -0.265799 -0.406249 -0.324699
11.49687 8.38530 7.50682 0.085485 0.183553 -0.220791
18.02545 11.57402 6.42846 0.122723 0.040519 -0.276691
19.02614 14.56347 6.40037 0.084212 -0.139625 0.037573
18.81507 8.46409 6.30415 -0.017575 0.395906 0.136680
16.86148 6.45156 5.25157 0.029491 0.020746 0.050311
16.71256 7.36793 8.18204 0.006482 0.011280 0.050684
8.71747 10.42251 3.01305 -0.018446 0.002992 -0.028043
9.52554 10.17979 5.55071 -0.197338 0.037067 0.042380
6.05771 11.19616 2.48221 -0.015471 0.020761 -0.022260
4.26125 11.89451 4.30000 -0.039920 -0.003101 0.019278
17.79554 11.71046 4.77975 0.124628 0.345556 0.166747
18.52170 10.03804 6.71900 0.276130 -0.263877 0.021623
18.88664 14.32599 4.74816 0.026588 0.093411 -0.030768
20.44627 15.38788 6.63749 0.111907 0.229537 -0.066882
12.07131 9.46401 6.24069 0.082703 -0.085631 -0.118344
10.63652 9.16280 8.78054 -0.033070 0.021571 0.054190
14.04428 11.11676 5.42644 -0.071623 -0.382677 0.041751
17.44701 7.43974 6.58389 -0.009943 -0.054372 -0.082273
17.77476 7.74545 9.47811 0.176994 -0.083620 0.083525
17.91100 5.19901 4.68954 0.001689 -0.008212 0.022143
6.37533 9.93234 5.98607 -0.002220 0.001183 -0.000546
6.95945 11.52106 5.47120 0.003680 -0.000110 -0.004434
7.95288 10.82894 2.55293 0.011859 -0.006975 0.002934
8.12766 7.44032 5.36513 -0.003925 0.003871 -0.000978
9.23408 7.51948 3.97658 -0.002675 0.004788 0.001224
7.47962 7.55973 3.70738 0.000027 -0.000608 -0.000557
3.58069 9.20420 2.87750 -0.002950 0.000802 -0.005296
3.91022 8.72597 4.56127 -0.000159 0.004644 -0.004749
5.04796 8.28286 3.27439 -0.004500 -0.002687 -0.001895
5.50082 11.65421 1.83224 0.011277 -0.011240 0.021968
3.40975 11.64643 4.69193 0.028701 -0.001327 -0.009911
11.55839 11.14272 4.26713 -0.131996 -0.009262 -0.021020
11.05553 11.92627 6.54171 0.008565 -0.014650 -0.026435
14.46526 8.48277 6.37637 0.002855 0.226345 -0.140663
13.79773 8.99683 4.09030 -0.189202 -0.119170 0.258551
10.56248 7.40754 6.89342 -0.086701 -0.115926 0.057941
12.70119 7.71968 8.07796 -0.023278 -0.013131 0.014360
9.68796 9.49234 8.60763 0.060396 0.002461 0.045055
11.12250 9.77354 9.43647 -0.066728 -0.049254 -0.061300
14.92604 11.30916 4.96572 0.273901 0.370579 -0.262574
14.03112 11.55074 6.34128 0.130211 0.375416 0.206684
18.97051 12.83765 8.16195 0.311185 0.110862 0.034338
20.21034 12.46898 6.90234 0.206023 0.229917 0.138984
18.17483 12.53995 4.39393 -0.219157 -0.328897 0.240087
16.35129 11.54866 8.40917 0.319151 0.199997 -0.385070
16.02150 10.79262 6.84372 -0.725179 0.168195 0.252216
15.84387 12.60650 7.00015 0.122062 -0.488578 0.212701
17.56360 16.55887 6.63681 -0.001383 0.013227 -0.008000
17.64642 15.66425 8.17137 0.017078 -0.007263 0.005072
16.62167 15.07194 6.85071 0.011883 -0.023047 -0.013565
19.12165 15.07597 4.17864 -0.015121 -0.010230 -0.040536
20.45122 16.08019 7.31343 0.037689 0.091310 0.034374
19.15318 8.38091 4.85475 0.019232 -0.057273 -0.063323
19.98734 8.07401 7.13174 0.059988 -0.085757 0.008572
15.60999 5.81381 5.74496 -0.021452 -0.019593 0.009367
16.61570 7.31210 4.06233 -0.002853 0.014309 -0.019005
15.60769 8.36002 8.30273 0.007839 -0.001108 0.024635
16.19078 5.98139 8.35391 0.011265 -0.012103 -0.002164
17.96044 8.71892 9.70878 0.003542 -0.048927 -0.003272
18.58600 7.16296 9.68578 -0.094375 0.096616 -0.017880
18.64960 5.42174 4.02642 -0.000184 -0.005111 -0.001838
18.19646 4.44203 5.30773 -0.006328 0.012803 -0.025794
-----------------------------------------------------------------------------------
total drift: -0.006185 -0.020929 -0.036375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8862749891 eV
energy without entropy= -382.9379537948 energy(sigma->0) = -382.90350126
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.508 0.013 2.195
5 0.672 1.509 0.017 2.198
6 0.671 1.504 0.017 2.193
7 0.667 0.962 0.336 1.965
8 0.672 0.958 0.318 1.949
9 0.679 0.962 0.268 1.910
10 0.683 0.986 0.236 1.905
11 0.680 0.983 0.235 1.897
12 0.669 0.976 0.347 1.991
13 0.673 0.966 0.323 1.962
14 0.674 0.964 0.272 1.910
15 0.679 0.980 0.235 1.895
16 0.680 0.982 0.238 1.900
17 1.244 2.950 0.010 4.204
18 1.237 2.974 0.005 4.216
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.937 0.010 4.191
22 1.233 2.980 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.948 0.011 4.204
25 0.974 2.194 0.006 3.174
26 0.963 2.234 0.014 3.211
27 0.980 2.226 0.016 3.221
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.149 0.001 0.000 0.150
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.162 0.004 0.000 0.166
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.146 0.006 0.000 0.152
55 0.159 0.002 0.000 0.161
56 0.162 0.002 0.000 0.164
57 0.159 0.002 0.000 0.162
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.81 3.05 91.98
total amount of memory used by VASP MPI-rank0 563059. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8027. 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): 742.712
User time (sec): 649.959
System time (sec): 92.753
Elapsed time (sec): 742.695
Maximum memory used (kb): 1305432.
Average memory used (kb): N/A
Minor page faults: 398304
Major page faults: 0
Voluntary context switches: 12944