./iterations/neb0_image03_iter5_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 23:17:50
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.185 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207669170 0.528226870 0.314037380
0.259628650 0.398078160 0.265168790
0.129435890 0.457023140 0.215274890
0.652521590 0.637564070 0.498664010
0.555966710 0.579855200 0.499920660
0.602590040 0.774687710 0.498526970
0.261594660 0.491252120 0.272205070
0.160976250 0.536735850 0.233021130
0.353069690 0.540479270 0.348289070
0.442219060 0.475990820 0.348958460
0.367423280 0.423330860 0.472678840
0.613049200 0.573746830 0.450763330
0.650185990 0.724245150 0.453832570
0.643327060 0.421119120 0.447138620
0.578433840 0.319701910 0.376729660
0.573346570 0.365632190 0.571714240
0.274211480 0.524419330 0.174429260
0.301590740 0.511521140 0.343175370
0.185484130 0.562540790 0.138752530
0.125632040 0.597896420 0.259928750
0.610726450 0.582012430 0.341071150
0.632733430 0.499020350 0.475018380
0.645867250 0.713471960 0.343321280
0.697775190 0.765575660 0.469478370
0.387822170 0.477537410 0.389881780
0.338310310 0.461162840 0.558099360
0.464149380 0.555653040 0.355124700
0.598012750 0.368951190 0.465293690
0.608550460 0.384402960 0.658722690
0.613483130 0.257033040 0.339465080
0.196064030 0.499629140 0.372507660
0.215502470 0.579060040 0.338210370
0.248668100 0.544460510 0.143679240
0.254485060 0.375108970 0.331032860
0.291363140 0.379062360 0.238393980
0.232869540 0.380965670 0.220481500
0.102921590 0.463194490 0.165228740
0.113903460 0.439257790 0.277461210
0.151850720 0.417214740 0.191655730
0.166993960 0.585646190 0.095542400
0.097253910 0.585530570 0.286003260
0.369453190 0.560419160 0.258374610
0.351930250 0.599290670 0.409309760
0.466263130 0.423588790 0.401644780
0.444352840 0.458667170 0.252263990
0.335942990 0.374178330 0.432421920
0.406890400 0.389098280 0.511987760
0.306680240 0.477637500 0.547158110
0.354311890 0.491536860 0.602099660
0.487082200 0.570652070 0.309236430
0.470005280 0.577878150 0.415064750
0.648387240 0.639125130 0.571749780
0.686578380 0.618789840 0.486211580
0.623066150 0.624402830 0.319270100
0.556109890 0.569941480 0.571951640
0.533944240 0.542934390 0.468070090
0.541512920 0.629869080 0.488965660
0.601827560 0.825106900 0.469139350
0.604638350 0.780201630 0.571466790
0.570510030 0.750513480 0.483324210
0.653888960 0.750873000 0.305375500
0.698126820 0.800627730 0.514087920
0.654886430 0.416067500 0.350381940
0.682529320 0.400743880 0.501924800
0.536684250 0.287718380 0.409599980
0.570286160 0.362588170 0.297140050
0.536153070 0.415021730 0.577941040
0.556135020 0.296210290 0.583449930
0.615126580 0.432976040 0.673636000
0.635565530 0.355284420 0.671795740
0.638108980 0.268093180 0.295195080
0.623037010 0.219268590 0.380686120
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)
0.20766917 0.52822687 0.31403738
0.25962865 0.39807816 0.26516879
0.12943589 0.45702314 0.21527489
0.65252159 0.63756407 0.49866401
0.55596671 0.57985520 0.49992066
0.60259004 0.77468771 0.49852697
0.26159466 0.49125212 0.27220507
0.16097625 0.53673585 0.23302113
0.35306969 0.54047927 0.34828907
0.44221906 0.47599082 0.34895846
0.36742328 0.42333086 0.47267884
0.61304920 0.57374683 0.45076333
0.65018599 0.72424515 0.45383257
0.64332706 0.42111912 0.44713862
0.57843384 0.31970191 0.37672966
0.57334657 0.36563219 0.57171424
0.27421148 0.52441933 0.17442926
0.30159074 0.51152114 0.34317537
0.18548413 0.56254079 0.13875253
0.12563204 0.59789642 0.25992875
0.61072645 0.58201243 0.34107115
0.63273343 0.49902035 0.47501838
0.64586725 0.71347196 0.34332128
0.69777519 0.76557566 0.46947837
0.38782217 0.47753741 0.38988178
0.33831031 0.46116284 0.55809936
0.46414938 0.55565304 0.35512470
0.59801275 0.36895119 0.46529369
0.60855046 0.38440296 0.65872269
0.61348313 0.25703304 0.33946508
0.19606403 0.49962914 0.37250766
0.21550247 0.57906004 0.33821037
0.24866810 0.54446051 0.14367924
0.25448506 0.37510897 0.33103286
0.29136314 0.37906236 0.23839398
0.23286954 0.38096567 0.22048150
0.10292159 0.46319449 0.16522874
0.11390346 0.43925779 0.27746121
0.15185072 0.41721474 0.19165573
0.16699396 0.58564619 0.09554240
0.09725391 0.58553057 0.28600326
0.36945319 0.56041916 0.25837461
0.35193025 0.59929067 0.40930976
0.46626313 0.42358879 0.40164478
0.44435284 0.45866717 0.25226399
0.33594299 0.37417833 0.43242192
0.40689040 0.38909828 0.51198776
0.30668024 0.47763750 0.54715811
0.35431189 0.49153686 0.60209966
0.48708220 0.57065207 0.30923643
0.47000528 0.57787815 0.41506475
0.64838724 0.63912513 0.57174978
0.68657838 0.61878984 0.48621158
0.62306615 0.62440283 0.31927010
0.55610989 0.56994148 0.57195164
0.53394424 0.54293439 0.46807009
0.54151292 0.62986908 0.48896566
0.60182756 0.82510690 0.46913935
0.60463835 0.78020163 0.57146679
0.57051003 0.75051348 0.48332421
0.65388896 0.75087300 0.30537550
0.69812682 0.80062773 0.51408792
0.65488643 0.41606750 0.35038194
0.68252932 0.40074388 0.50192480
0.53668425 0.28771838 0.40959998
0.57028616 0.36258817 0.29714005
0.53615307 0.41502173 0.57794104
0.55613502 0.29621029 0.58344993
0.61512658 0.43297604 0.67363600
0.63556553 0.35528442 0.67179574
0.63810898 0.26809318 0.29519508
0.62303701 0.21926859 0.38068612
position of ions in cartesian coordinates (Angst):
6.23007510 10.56453740 4.71056070
7.78885950 7.96156320 3.97753185
3.88307670 9.14046280 3.22912335
19.57564770 12.75128140 7.47996015
16.67900130 11.59710400 7.49880990
18.07770120 15.49375420 7.47790455
7.84783980 9.82504240 4.08307605
4.82928750 10.73471700 3.49531695
10.59209070 10.80958540 5.22433605
13.26657180 9.51981640 5.23437690
11.02269840 8.46661720 7.09018260
18.39147600 11.47493660 6.76144995
19.50557970 14.48490300 6.80748855
19.29981180 8.42238240 6.70707930
17.35301520 6.39403820 5.65094490
17.20039710 7.31264380 8.57571360
8.22634440 10.48838660 2.61643890
9.04772220 10.23042280 5.14763055
5.56452390 11.25081580 2.08128795
3.76896120 11.95792840 3.89893125
18.32179350 11.64024860 5.11606725
18.98200290 9.98040700 7.12527570
19.37601750 14.26943920 5.14981920
20.93325570 15.31151320 7.04217555
11.63466510 9.55074820 5.84822670
10.14930930 9.22325680 8.37149040
13.92448140 11.11306080 5.32687050
17.94038250 7.37902380 6.97940535
18.25651380 7.68805920 9.88084035
18.40449390 5.14066080 5.09197620
5.88192090 9.99258280 5.58761490
6.46507410 11.58120080 5.07315555
7.46004300 10.88921020 2.15518860
7.63455180 7.50217940 4.96549290
8.74089420 7.58124720 3.57590970
6.98608620 7.61931340 3.30722250
3.08764770 9.26388980 2.47843110
3.41710380 8.78515580 4.16191815
4.55552160 8.34429480 2.87483595
5.00981880 11.71292380 1.43313600
2.91761730 11.71061140 4.29004890
11.08359570 11.20838320 3.87561915
10.55790750 11.98581340 6.13964640
13.98789390 8.47177580 6.02467170
13.33058520 9.17334340 3.78395985
10.07828970 7.48356660 6.48632880
12.20671200 7.78196560 7.67981640
9.20040720 9.55275000 8.20737165
10.62935670 9.83073720 9.03149490
14.61246600 11.41304140 4.63854645
14.10015840 11.55756300 6.22597125
19.45161720 12.78250260 8.57624670
20.59735140 12.37579680 7.29317370
18.69198450 12.48805660 4.78905150
16.68329670 11.39882960 8.57927460
16.01832720 10.85868780 7.02105135
16.24538760 12.59738160 7.33448490
18.05482680 16.50213800 7.03709025
18.13915050 15.60403260 8.57200185
17.11530090 15.01026960 7.24986315
19.61666880 15.01746000 4.58063250
20.94380460 16.01255460 7.71131880
19.64659290 8.32135000 5.25572910
20.47587960 8.01487760 7.52887200
16.10052750 5.75436760 6.14399970
17.10858480 7.25176340 4.45710075
16.08459210 8.30043460 8.66911560
16.68405060 5.92420580 8.75174895
18.45379740 8.65952080 10.10454000
19.06696590 7.10568840 10.07693610
19.14326940 5.36186360 4.42792620
18.69111030 4.38537180 5.71029180
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2383
Maximum index for augmentation-charges 1422 (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) : 0.1448801E+04 (-0.4419463E+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 = 14193.96154435
-Hartree energ DENC = -19712.26276313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84645842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00196666
eigenvalues EBANDS = -1102.59632380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.80083468 eV
energy without entropy = 1448.79886802 energy(sigma->0) = 1448.80017912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224048E+04 (-0.1148269E+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 = 14193.96154435
-Hartree energ DENC = -19712.26276313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84645842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03413352
eigenvalues EBANDS = -2326.67696262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.75236272 eV
energy without entropy = 224.71822920 energy(sigma->0) = 224.74098488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871854E+03 (-0.5835248E+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 = 14193.96154435
-Hartree energ DENC = -19712.26276313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84645842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02572745
eigenvalues EBANDS = -2913.85392973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.43301045 eV
energy without entropy = -362.45873791 energy(sigma->0) = -362.44158627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094632E+02 (-0.7071421E+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 = 14193.96154435
-Hartree energ DENC = -19712.26276313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84645842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926064
eigenvalues EBANDS = -2984.81377856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37932611 eV
energy without entropy = -433.41858674 energy(sigma->0) = -433.39241299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590970E+01 (-0.1588252E+01)
number of electron 183.9999975 magnetization
augmentation part 8.2852646 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -19712.26276313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84645842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03946605
eigenvalues EBANDS = -2986.40495426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97029639 eV
energy without entropy = -435.00976244 energy(sigma->0) = -434.98345174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592186E+02 (-0.1479152E+02)
number of electron 183.9999983 magnetization
augmentation part 6.3925926 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20140.80269454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14230220
PAW double counting = 10121.41257779 -9975.91977763
entropy T*S EENTRO = 0.04965327
eigenvalues EBANDS = -2532.13375111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04844007 eV
energy without entropy = -389.09809334 energy(sigma->0) = -389.06499116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445693E+01 (-0.1365631E+01)
number of electron 183.9999983 magnetization
augmentation part 6.0994575 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20283.83829410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35209715
PAW double counting = 15016.16353201 -14871.39259129
entropy T*S EENTRO = 0.02819905
eigenvalues EBANDS = -2393.11893999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60274723 eV
energy without entropy = -385.63094628 energy(sigma->0) = -385.61214691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1471318E+01 (-0.2058088E+00)
number of electron 183.9999982 magnetization
augmentation part 6.1960024 magnetization
Broyden mixing:
rms(total) = 0.43222E+00 rms(broyden)= 0.43215E+00
rms(prec ) = 0.45161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.2744 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20356.83570225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31752010
PAW double counting = 17230.79766684 -17086.23542647
entropy T*S EENTRO = 0.04346904
eigenvalues EBANDS = -2322.42220631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13142910 eV
energy without entropy = -384.17489814 energy(sigma->0) = -384.14591878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5438284E+00 (-0.1516402E+00)
number of electron 183.9999981 magnetization
augmentation part 6.1674392 magnetization
Broyden mixing:
rms(total) = 0.13387E+00 rms(broyden)= 0.13372E+00
rms(prec ) = 0.15282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3153
2.2842 1.1096 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20439.86205046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52087901
PAW double counting = 18920.41743433 -18776.16454050
entropy T*S EENTRO = 0.02708192
eigenvalues EBANDS = -2242.72965488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58760065 eV
energy without entropy = -383.61468257 energy(sigma->0) = -383.59662796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5452916E-01 (-0.4269483E-01)
number of electron 183.9999981 magnetization
augmentation part 6.1600149 magnetization
Broyden mixing:
rms(total) = 0.98023E-01 rms(broyden)= 0.97869E-01
rms(prec ) = 0.11466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
2.3101 1.1147 1.0120 0.8069 0.8069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20456.43862338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93537844
PAW double counting = 18972.55406681 -18828.26898704
entropy T*S EENTRO = 0.02674820
eigenvalues EBANDS = -2226.54490446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53307149 eV
energy without entropy = -383.55981969 energy(sigma->0) = -383.54198756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4024222E-01 (-0.9901615E-02)
number of electron 183.9999982 magnetization
augmentation part 6.1558845 magnetization
Broyden mixing:
rms(total) = 0.76145E-01 rms(broyden)= 0.76062E-01
rms(prec ) = 0.92834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
2.2455 1.3733 1.1278 1.1278 0.8980 0.5211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20466.48835330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16463686
PAW double counting = 19003.41716788 -18859.10645890
entropy T*S EENTRO = 0.04254646
eigenvalues EBANDS = -2216.72561821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49282927 eV
energy without entropy = -383.53537574 energy(sigma->0) = -383.50701143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1215986E-01 (-0.1009707E-01)
number of electron 183.9999982 magnetization
augmentation part 6.1581021 magnetization
Broyden mixing:
rms(total) = 0.97787E-01 rms(broyden)= 0.97546E-01
rms(prec ) = 0.11068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.0057 2.0057 1.0648 1.0648 0.7613 0.7613 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20483.20609391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42695617
PAW double counting = 18988.92827597 -18844.55652957
entropy T*S EENTRO = 0.04425689
eigenvalues EBANDS = -2200.32078491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48066941 eV
energy without entropy = -383.52492630 energy(sigma->0) = -383.49542171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1933151E-01 (-0.1603736E-01)
number of electron 183.9999981 magnetization
augmentation part 6.1541072 magnetization
Broyden mixing:
rms(total) = 0.65178E-01 rms(broyden)= 0.64879E-01
rms(prec ) = 0.77953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
2.1258 2.1258 1.0608 1.0608 0.8632 0.8632 0.4094 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20491.57528747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57484368
PAW double counting = 18976.47460475 -18832.08350176
entropy T*S EENTRO = 0.04629221
eigenvalues EBANDS = -2192.10153927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46133791 eV
energy without entropy = -383.50763012 energy(sigma->0) = -383.47676865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1063915E-01 (-0.5383009E-02)
number of electron 183.9999982 magnetization
augmentation part 6.1518582 magnetization
Broyden mixing:
rms(total) = 0.31103E-01 rms(broyden)= 0.30908E-01
rms(prec ) = 0.42282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.6125 2.6125 1.1021 1.1021 0.9265 0.9265 0.9032 0.3952 0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20501.56761154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73903989
PAW double counting = 18968.97802904 -18824.56641958
entropy T*S EENTRO = 0.04477767
eigenvalues EBANDS = -2182.28176418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45069876 eV
energy without entropy = -383.49547643 energy(sigma->0) = -383.46562465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2709351E-02 (-0.1478018E-02)
number of electron 183.9999982 magnetization
augmentation part 6.1502017 magnetization
Broyden mixing:
rms(total) = 0.26317E-01 rms(broyden)= 0.26256E-01
rms(prec ) = 0.33234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.8363 2.6421 1.1337 1.1337 1.0849 0.9268 0.9268 0.6364 0.4058 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20520.40759458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01123662
PAW double counting = 18944.85542805 -18800.40651081
entropy T*S EENTRO = 0.04707282
eigenvalues EBANDS = -2163.75087146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44798941 eV
energy without entropy = -383.49506223 energy(sigma->0) = -383.46368035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4820397E-02 (-0.8433833E-03)
number of electron 183.9999982 magnetization
augmentation part 6.1493408 magnetization
Broyden mixing:
rms(total) = 0.27753E-01 rms(broyden)= 0.27695E-01
rms(prec ) = 0.33114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
3.1678 2.5645 1.1566 1.1566 0.9614 0.9614 1.0160 0.7775 0.5320 0.4189
0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20527.43595736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08900142
PAW double counting = 18935.62310711 -18791.16909473
entropy T*S EENTRO = 0.04962105
eigenvalues EBANDS = -2156.81273723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45280981 eV
energy without entropy = -383.50243085 energy(sigma->0) = -383.46935015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4908108E-02 (-0.3510009E-03)
number of electron 183.9999982 magnetization
augmentation part 6.1486026 magnetization
Broyden mixing:
rms(total) = 0.19044E-01 rms(broyden)= 0.18974E-01
rms(prec ) = 0.23395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
3.4538 2.5848 1.3125 1.3125 0.9870 0.9870 1.1250 0.8976 0.8976 0.4166
0.4166 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20532.95968645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13112207
PAW double counting = 18923.79629935 -18779.33711652
entropy T*S EENTRO = 0.05091865
eigenvalues EBANDS = -2151.34250496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45771791 eV
energy without entropy = -383.50863657 energy(sigma->0) = -383.47469080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1176693E-01 (-0.9238482E-03)
number of electron 183.9999982 magnetization
augmentation part 6.1474619 magnetization
Broyden mixing:
rms(total) = 0.29324E-01 rms(broyden)= 0.29244E-01
rms(prec ) = 0.32133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
3.6542 2.5231 1.3595 1.3595 1.0054 1.0054 1.0061 0.8440 0.8440 0.4190
0.4190 0.4857 0.4857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20540.11896618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17627476
PAW double counting = 18913.56085269 -18769.10049027
entropy T*S EENTRO = 0.04946047
eigenvalues EBANDS = -2144.23986626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46948484 eV
energy without entropy = -383.51894532 energy(sigma->0) = -383.48597167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3366293E-03 (-0.1927153E-03)
number of electron 183.9999982 magnetization
augmentation part 6.1481594 magnetization
Broyden mixing:
rms(total) = 0.17090E-01 rms(broyden)= 0.17080E-01
rms(prec ) = 0.19145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
3.6791 2.5266 1.4868 1.4868 1.0615 1.0615 0.9197 0.9197 0.8763 0.8763
0.4243 0.4243 0.4326 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20541.46109591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18630848
PAW double counting = 18913.23679822 -18768.77441251
entropy T*S EENTRO = 0.05007552
eigenvalues EBANDS = -2142.91074521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46982147 eV
energy without entropy = -383.51989699 energy(sigma->0) = -383.48651331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4891972E-02 (-0.9855931E-04)
number of electron 183.9999982 magnetization
augmentation part 6.1480877 magnetization
Broyden mixing:
rms(total) = 0.11253E-01 rms(broyden)= 0.11234E-01
rms(prec ) = 0.13203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
4.5248 2.5167 2.1887 1.3463 1.1652 1.1652 1.0316 1.0316 0.8248 0.8248
0.7977 0.4227 0.4227 0.4686 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20543.39856073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19392420
PAW double counting = 18916.66650082 -18772.20484103
entropy T*S EENTRO = 0.05020857
eigenvalues EBANDS = -2140.98519522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47471345 eV
energy without entropy = -383.52492201 energy(sigma->0) = -383.49144963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7769774E-02 (-0.1090303E-03)
number of electron 183.9999982 magnetization
augmentation part 6.1477869 magnetization
Broyden mixing:
rms(total) = 0.11453E-01 rms(broyden)= 0.11433E-01
rms(prec ) = 0.12929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
5.2899 2.5869 2.3186 1.2907 1.2907 1.0939 1.0939 1.0586 0.9486 0.9486
0.6601 0.6601 0.4224 0.4224 0.4948 0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20547.30045057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20883956
PAW double counting = 18916.79465508 -18772.33153262
entropy T*S EENTRO = 0.04953894
eigenvalues EBANDS = -2137.10678356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48248322 eV
energy without entropy = -383.53202216 energy(sigma->0) = -383.49899620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4210246E-02 (-0.5187354E-04)
number of electron 183.9999982 magnetization
augmentation part 6.1479535 magnetization
Broyden mixing:
rms(total) = 0.44228E-02 rms(broyden)= 0.43957E-02
rms(prec ) = 0.52090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
5.9053 2.6694 2.4892 1.3550 1.3550 1.1189 1.1231 1.1231 0.9908 0.9908
0.7991 0.7991 0.6137 0.4226 0.4226 0.4907 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20549.01248128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21268584
PAW double counting = 18917.33041176 -18772.86577169
entropy T*S EENTRO = 0.05015726
eigenvalues EBANDS = -2135.40494530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48669347 eV
energy without entropy = -383.53685073 energy(sigma->0) = -383.50341255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4119551E-02 (-0.2827391E-04)
number of electron 183.9999982 magnetization
augmentation part 6.1479843 magnetization
Broyden mixing:
rms(total) = 0.54600E-02 rms(broyden)= 0.54403E-02
rms(prec ) = 0.60908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
6.5343 2.9234 2.3996 1.5566 1.5566 1.2454 1.2454 0.9683 0.9683 1.0635
1.0635 0.7886 0.6375 0.6375 0.4226 0.4226 0.4938 0.4938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20550.01615093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21135936
PAW double counting = 18918.80843106 -18774.34312201
entropy T*S EENTRO = 0.05010449
eigenvalues EBANDS = -2134.40468494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49081302 eV
energy without entropy = -383.54091751 energy(sigma->0) = -383.50751451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3726556E-02 (-0.2940297E-04)
number of electron 183.9999982 magnetization
augmentation part 6.1479916 magnetization
Broyden mixing:
rms(total) = 0.36039E-02 rms(broyden)= 0.35978E-02
rms(prec ) = 0.40644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
7.1140 3.3011 2.3667 1.8304 1.8304 1.2055 1.2055 1.1695 1.0144 1.0144
0.9491 0.9491 0.6990 0.6990 0.6246 0.4228 0.4228 0.4875 0.4875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20550.59952911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20573124
PAW double counting = 18919.79245838 -18775.32647470
entropy T*S EENTRO = 0.05035908
eigenvalues EBANDS = -2133.82033440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49453957 eV
energy without entropy = -383.54489865 energy(sigma->0) = -383.51132593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1787780E-02 (-0.1338920E-04)
number of electron 183.9999982 magnetization
augmentation part 6.1479650 magnetization
Broyden mixing:
rms(total) = 0.19093E-02 rms(broyden)= 0.19001E-02
rms(prec ) = 0.21395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
7.2995 3.5364 2.3299 1.9499 1.9499 1.1394 1.1394 1.1572 1.1572 1.0915
0.9482 0.9482 0.7461 0.7461 0.7044 0.7044 0.4227 0.4227 0.4888 0.4888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20550.88099315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20203615
PAW double counting = 18919.76172911 -18775.29588014
entropy T*S EENTRO = 0.05024583
eigenvalues EBANDS = -2133.53671511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49632735 eV
energy without entropy = -383.54657318 energy(sigma->0) = -383.51307596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9789571E-03 (-0.4894444E-05)
number of electron 183.9999982 magnetization
augmentation part 6.1478427 magnetization
Broyden mixing:
rms(total) = 0.10137E-02 rms(broyden)= 0.10091E-02
rms(prec ) = 0.11807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
7.6651 3.6730 2.3115 2.3115 1.6656 1.6656 1.0894 1.0894 1.2248 1.2248
0.9591 0.9591 0.8665 0.7483 0.7483 0.7324 0.7324 0.4228 0.4228 0.4887
0.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20550.97801143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20074631
PAW double counting = 18920.05670567 -18775.59110716
entropy T*S EENTRO = 0.05016382
eigenvalues EBANDS = -2133.43905347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49730631 eV
energy without entropy = -383.54747013 energy(sigma->0) = -383.51402758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5806876E-03 (-0.2038520E-05)
number of electron 183.9999982 magnetization
augmentation part 6.1478285 magnetization
Broyden mixing:
rms(total) = 0.12714E-02 rms(broyden)= 0.12696E-02
rms(prec ) = 0.14335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
8.0045 4.3616 2.5934 2.5934 1.9663 1.9663 1.1216 1.1216 1.1147 1.1147
0.9601 0.9601 0.9526 0.9286 0.9286 0.7186 0.7186 0.6764 0.4228 0.4228
0.4886 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20551.06497208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19967589
PAW double counting = 18920.13934251 -18775.67349313
entropy T*S EENTRO = 0.05012975
eigenvalues EBANDS = -2133.35181988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49788700 eV
energy without entropy = -383.54801674 energy(sigma->0) = -383.51459691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6649473E-03 (-0.3732245E-05)
number of electron 183.9999982 magnetization
augmentation part 6.1478568 magnetization
Broyden mixing:
rms(total) = 0.56062E-03 rms(broyden)= 0.55467E-03
rms(prec ) = 0.62489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
8.2156 5.0405 2.5947 2.5947 1.7828 1.7828 1.2534 1.2534 1.0968 1.0968
1.2231 0.9533 0.9533 0.9485 0.9485 0.7182 0.7182 0.7088 0.7088 0.4228
0.4228 0.4886 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20551.10280521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19835732
PAW double counting = 18920.52092575 -18776.05514629
entropy T*S EENTRO = 0.05014004
eigenvalues EBANDS = -2133.31327349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49855194 eV
energy without entropy = -383.54869198 energy(sigma->0) = -383.51526529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1256168E-03 (-0.4346971E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1478359 magnetization
Broyden mixing:
rms(total) = 0.51001E-03 rms(broyden)= 0.50960E-03
rms(prec ) = 0.56110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
8.3322 5.2453 2.6141 2.6141 1.6572 1.6572 1.4439 1.4439 1.1538 1.1538
0.9550 0.9550 1.0900 1.0382 1.0382 0.7310 0.7310 0.7460 0.7460 0.6736
0.4228 0.4228 0.4886 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20551.12686304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19842663
PAW double counting = 18920.55128704 -18776.08571432
entropy T*S EENTRO = 0.05013378
eigenvalues EBANDS = -2133.28919759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49867756 eV
energy without entropy = -383.54881134 energy(sigma->0) = -383.51538882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5892417E-04 (-0.2433175E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1478213 magnetization
Broyden mixing:
rms(total) = 0.33370E-03 rms(broyden)= 0.33337E-03
rms(prec ) = 0.37517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5790
8.3721 5.3707 2.6077 2.6077 1.8044 1.8044 1.3987 1.3987 1.1718 1.1718
1.1120 1.1120 1.1358 0.9545 0.9545 0.8862 0.8862 0.7244 0.7244 0.7623
0.6917 0.4228 0.4228 0.4886 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20551.13525968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19842228
PAW double counting = 18920.43502111 -18775.96947449
entropy T*S EENTRO = 0.05014908
eigenvalues EBANDS = -2133.28084472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49873649 eV
energy without entropy = -383.54888556 energy(sigma->0) = -383.51545284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6926010E-04 (-0.2002425E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1478265 magnetization
Broyden mixing:
rms(total) = 0.19718E-03 rms(broyden)= 0.19567E-03
rms(prec ) = 0.23268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6310
8.6353 5.7647 3.1022 2.4234 2.2578 1.8977 1.8977 1.2103 1.2103 1.1895
1.1895 1.1275 1.1275 0.9590 0.9590 0.8665 0.8665 0.9036 0.8626 0.7259
0.7259 0.6815 0.4228 0.4228 0.4886 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20551.14496002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19833170
PAW double counting = 18920.29617005 -18775.83059359
entropy T*S EENTRO = 0.05014259
eigenvalues EBANDS = -2133.27114642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49880575 eV
energy without entropy = -383.54894833 energy(sigma->0) = -383.51551994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6266613E-04 (-0.2367569E-06)
number of electron 183.9999982 magnetization
augmentation part 6.1478358 magnetization
Broyden mixing:
rms(total) = 0.15970E-03 rms(broyden)= 0.15963E-03
rms(prec ) = 0.17560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6328
8.7043 6.0151 3.4316 2.4613 2.4613 1.8730 1.8730 1.1256 1.1256 1.1307
1.1307 1.0499 1.0499 1.1353 1.1353 1.0275 0.9278 0.9278 0.4228 0.4228
0.4886 0.4886 0.7236 0.7236 0.7767 0.7767 0.6772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20551.15714926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19838672
PAW double counting = 18920.14933246 -18775.68374827
entropy T*S EENTRO = 0.05014492
eigenvalues EBANDS = -2133.25908493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49886841 eV
energy without entropy = -383.54901333 energy(sigma->0) = -383.51558338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1796852E-04 (-0.8302686E-07)
number of electron 183.9999982 magnetization
augmentation part 6.1478343 magnetization
Broyden mixing:
rms(total) = 0.15712E-03 rms(broyden)= 0.15703E-03
rms(prec ) = 0.16920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
8.7362 6.3565 3.9148 2.5726 2.3052 1.8970 1.8970 1.2539 1.2539 1.1692
1.1692 1.2791 1.2791 1.0912 0.9624 0.9624 1.0073 1.0073 0.8632 0.8632
0.7252 0.7252 0.4228 0.4228 0.4886 0.4886 0.7943 0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20551.16216337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19846249
PAW double counting = 18920.13745369 -18775.67187097
entropy T*S EENTRO = 0.05014986
eigenvalues EBANDS = -2133.25416804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49888638 eV
energy without entropy = -383.54903624 energy(sigma->0) = -383.51560300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1300706E-04 (-0.7147549E-07)
number of electron 183.9999982 magnetization
augmentation part 6.1478289 magnetization
Broyden mixing:
rms(total) = 0.11927E-03 rms(broyden)= 0.11903E-03
rms(prec ) = 0.12718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6715
8.8292 6.5116 4.1660 2.5835 2.1253 2.1253 1.8692 1.8692 1.1751 1.1751
1.1687 1.1687 1.2396 1.2396 0.9928 0.9928 0.9107 0.9107 0.9580 0.9580
0.4228 0.4228 0.4886 0.4886 0.7248 0.7248 0.7781 0.7781 0.6774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20551.16573928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19852886
PAW double counting = 18920.14900607 -18775.68341808
entropy T*S EENTRO = 0.05015285
eigenvalues EBANDS = -2133.25067975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49889939 eV
energy without entropy = -383.54905223 energy(sigma->0) = -383.51561700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6285056E-05 (-0.3137782E-07)
number of electron 183.9999982 magnetization
augmentation part 6.1478289 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.96154435
-Hartree energ DENC = -20551.16698351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19848667
PAW double counting = 18920.17428815 -18775.70867991
entropy T*S EENTRO = 0.05015075
eigenvalues EBANDS = -2133.24941777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49890567 eV
energy without entropy = -383.54905642 energy(sigma->0) = -383.51562259
--------------------------------------------------------------------------------------------------------
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 -57.5877 2 -57.4273 3 -57.9690 4 -57.6529 5 -57.5671
6 -58.0272 7 -93.0714 8 -93.5255 9 -93.0525 10 -92.7848
11 -92.7729 12 -93.1794 13 -93.5806 14 -93.1327 15 -92.8249
16 -92.7871 17 -79.3712 18 -79.7119 19 -80.4348 20 -80.2465
21 -79.5088 22 -79.8096 23 -80.5014 24 -80.3070 25 -71.9750
26 -72.2232 27 -72.2486 28 -71.9368 29 -72.1503 30 -72.3287
31 -41.7057 32 -41.6093 33 -43.4161 34 -41.2227 35 -41.1759
36 -41.2862 37 -41.7673 38 -41.8005 39 -41.7345 40 -44.7580
41 -44.6910 42 -39.7552 43 -39.7379 44 -39.6941 45 -39.7676
46 -39.7241 47 -39.8006 48 -42.9155 49 -42.9378 50 -42.9069
51 -42.9609 52 -41.7696 53 -41.6847 54 -43.5353 55 -41.3964
56 -41.3286 57 -41.4642 58 -41.8230 59 -41.8517 60 -41.7969
61 -44.8250 62 -44.7471 63 -39.9128 64 -39.8390 65 -39.8501
66 -39.8294 67 -39.7330 68 -39.7943 69 -42.9133 70 -42.9126
71 -43.0313 72 -43.0553
E-fermi : -5.1813 XC(G=0): -1.0338 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0669 2.00000
2 -25.0100 2.00000
3 -24.5227 2.00000
4 -24.4524 2.00000
5 -24.1571 2.00000
6 -24.0633 2.00000
7 -23.6470 2.00000
8 -23.5315 2.00000
9 -20.5158 2.00000
10 -20.5087 2.00000
11 -20.3304 2.00000
12 -20.3194 2.00000
13 -19.5494 2.00000
14 -19.5334 2.00000
15 -17.2997 2.00000
16 -17.2303 2.00000
17 -16.8097 2.00000
18 -16.7027 2.00000
19 -16.4058 2.00000
20 -16.2786 2.00000
21 -13.7154 2.00000
22 -13.5948 2.00000
23 -13.3727 2.00000
24 -13.2301 2.00000
25 -12.8069 2.00000
26 -12.7608 2.00000
27 -12.5687 2.00000
28 -12.5135 2.00000
29 -12.2643 2.00000
30 -12.1366 2.00000
31 -11.7021 2.00000
32 -11.6246 2.00000
33 -11.4417 2.00000
34 -11.3527 2.00000
35 -11.3119 2.00000
36 -11.3045 2.00000
37 -10.5615 2.00000
38 -10.5158 2.00000
39 -10.2483 2.00000
40 -10.1762 2.00000
41 -10.0138 2.00000
42 -9.9253 2.00000
43 -9.8568 2.00000
44 -9.7852 2.00000
45 -9.6577 2.00000
46 -9.6349 2.00000
47 -9.5545 2.00000
48 -9.5043 2.00000
49 -9.4523 2.00000
50 -9.3904 2.00000
51 -9.2801 2.00000
52 -9.1808 2.00000
53 -9.1601 2.00000
54 -9.1021 2.00000
55 -9.0827 2.00000
56 -8.9448 2.00000
57 -8.8068 2.00000
58 -8.7191 2.00000
59 -8.6437 2.00000
60 -8.6317 2.00000
61 -8.4747 2.00000
62 -8.4432 2.00000
63 -8.2244 2.00000
64 -8.1854 2.00000
65 -8.1073 2.00000
66 -8.0730 2.00000
67 -7.9278 2.00000
68 -7.9254 2.00000
69 -7.8628 2.00000
70 -7.7929 2.00000
71 -7.5313 2.00000
72 -7.4651 2.00000
73 -7.4338 2.00000
74 -7.3519 2.00000
75 -7.1953 2.00000
76 -7.1084 2.00000
77 -7.0687 2.00000
78 -7.0431 2.00000
79 -6.8778 2.00000
80 -6.8545 2.00000
81 -6.7693 2.00000
82 -6.7330 2.00000
83 -6.7087 2.00000
84 -6.5672 2.00000
85 -6.0965 2.00000
86 -6.0466 2.00000
87 -5.9547 2.00000
88 -5.8948 2.00001
89 -5.3913 2.05912
90 -5.3892 2.05755
91 -5.3408 1.97882
92 -5.3170 1.90450
93 -0.8347 -0.00000
94 -0.7652 -0.00000
95 -0.3711 -0.00000
96 -0.3232 -0.00000
97 -0.2001 -0.00000
98 -0.1080 -0.00000
99 -0.0525 -0.00000
100 -0.0270 -0.00000
101 0.1454 0.00000
102 0.2466 0.00000
103 0.2867 0.00000
104 0.3416 0.00000
105 0.3812 0.00000
106 0.4081 0.00000
107 0.5219 0.00000
108 0.5299 0.00000
109 0.5534 0.00000
110 0.6091 0.00000
111 0.6454 0.00000
112 0.6659 0.00000
113 0.6774 0.00000
114 0.7024 0.00000
115 0.7516 0.00000
116 0.7742 0.00000
117 0.8033 0.00000
118 0.8199 0.00000
119 0.8362 0.00000
120 0.8527 0.00000
121 0.9080 0.00000
122 0.9234 0.00000
123 0.9274 0.00000
124 1.0465 0.00000
125 1.0561 0.00000
126 1.0834 0.00000
127 1.0984 0.00000
128 1.1154 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.070 1.328 -0.077 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -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 5023.84969 3840.92170 5329.17728 626.55517 -454.62452 1363.26200
Hartree 7007.88259 5973.06422 7570.22078 526.74875 -382.21871 1315.00684
E(xc) -723.82374 -724.08938 -723.89018 0.27566 -0.29813 -0.08058
Local -14023.39149-11803.01629-14866.58738 -1145.30663 815.17592 -2680.04115
n-local -65.28238 -62.94838 -64.69545 0.03912 -0.26788 -1.29002
augment 10.96259 10.20286 10.07448 -0.36778 1.46322 -0.05829
Kinetic 2746.05770 2742.08244 2721.75650 -7.66907 20.72900 3.35111
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9823029 -11.0200918 -11.1812327 0.2752220 -0.0411044 0.1499146
in kB -1.9550663 -1.9617935 -1.9904797 0.0489949 -0.0073174 0.0266878
external PRESSURE = -1.9691132 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
-----------------------------------------------------------------------------------------------
0.964E+02 -.309E+02 -.107E+03 -.952E+02 0.295E+02 0.103E+03 -.115E+01 0.137E+01 0.328E+01 0.291E-05 -.118E-04 0.603E-04
0.551E+02 0.183E+03 0.277E+02 -.548E+02 -.179E+03 -.274E+02 -.303E+00 -.302E+01 -.263E+00 0.578E-04 -.478E-04 -.141E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.248E+00 -.388E-04 0.934E-05 -.341E-05
-.127E+03 -.292E+02 -.105E+03 0.125E+03 0.294E+02 0.102E+03 0.267E+01 -.168E+00 0.258E+01 -.169E-04 0.725E-07 0.144E-04
0.775E+02 -.575E+02 -.910E+02 -.746E+02 0.569E+02 0.897E+02 -.281E+01 0.668E+00 0.126E+01 -.168E-03 0.464E-04 -.712E-04
0.541E+02 -.149E+03 -.632E+02 -.519E+02 0.148E+03 0.620E+02 -.221E+01 0.166E+01 0.125E+01 -.324E-04 -.534E-04 0.562E-04
0.816E+02 0.548E+02 -.135E+01 -.838E+02 -.566E+02 -.237E+00 0.219E+01 0.182E+01 0.160E+01 0.600E-04 -.134E-04 0.156E-04
0.115E+03 0.230E+02 -.219E+02 -.115E+03 -.259E+02 0.235E+02 0.148E+00 0.287E+01 -.162E+01 0.244E-04 -.906E-04 -.600E-05
-.266E+02 -.159E+03 0.264E+02 0.282E+02 0.162E+03 -.276E+02 -.162E+01 -.247E+01 0.119E+01 0.308E-03 0.183E-04 -.450E-04
-.515E+02 0.953E+02 0.755E+02 0.531E+02 -.962E+02 -.764E+02 -.162E+01 0.901E+00 0.909E+00 0.175E-03 0.454E-03 0.292E-04
0.142E+02 0.162E+03 -.753E+02 -.144E+02 -.164E+03 0.767E+02 0.185E+00 0.218E+01 -.139E+01 0.278E-03 -.375E-04 -.379E-03
-.311E+02 -.498E+02 -.469E+02 0.294E+02 0.525E+02 0.473E+02 0.173E+01 -.273E+01 -.433E+00 0.736E-04 -.217E-03 0.105E-03
-.402E+02 -.881E+02 -.563E+02 0.381E+02 0.877E+02 0.590E+02 0.204E+01 0.371E+00 -.264E+01 -.797E-04 -.206E-04 0.556E-04
-.207E+03 0.101E+03 0.503E+02 0.209E+03 -.104E+03 -.517E+02 -.194E+01 0.226E+01 0.148E+01 0.962E-04 0.287E-03 -.142E-03
0.555E+02 0.992E+02 0.875E+02 -.573E+02 -.996E+02 -.891E+02 0.183E+01 0.393E+00 0.161E+01 0.117E-03 -.290E-03 -.204E-03
0.776E+02 0.110E+03 -.100E+03 -.790E+02 -.110E+03 0.102E+03 0.141E+01 0.187E+00 -.191E+01 -.387E-03 -.842E-04 -.482E-03
-.890E+02 -.654E+02 0.260E+03 0.125E+03 0.628E+02 -.271E+03 -.360E+02 0.257E+01 0.104E+02 0.955E-04 -.187E-04 -.299E-04
0.720E+02 -.557E+02 -.104E+03 -.789E+02 0.528E+02 0.121E+03 0.692E+01 0.289E+01 -.176E+02 0.204E-03 0.217E-04 -.927E-04
0.619E+02 -.111E+03 0.243E+03 -.281E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.168E+01 0.226E-04 -.585E-04 -.108E-03
0.231E+03 -.228E+03 -.516E+02 -.215E+03 0.261E+03 0.430E+02 -.158E+02 -.332E+02 0.861E+01 -.931E-04 -.100E-03 0.136E-03
-.297E+02 0.232E+02 0.291E+03 0.145E+02 -.520E+02 -.310E+03 0.151E+02 0.288E+02 0.186E+02 -.500E-04 0.721E-04 -.884E-04
-.202E+03 0.458E+02 -.836E+02 0.207E+03 -.440E+02 0.984E+02 -.533E+01 -.173E+01 -.147E+02 0.963E-04 0.154E-03 -.938E-04
-.833E+02 -.118E+03 0.250E+03 0.726E+02 0.854E+02 -.255E+03 0.107E+02 0.327E+02 0.557E+01 -.215E-04 -.163E-04 -.111E-03
-.307E+03 -.171E+03 -.280E+02 0.334E+03 0.157E+03 0.471E+01 -.264E+02 0.139E+02 0.233E+02 -.103E-03 -.715E-04 0.495E-04
-.100E+02 0.493E+02 -.585E+01 0.990E+01 -.510E+02 0.622E+01 0.105E+00 0.165E+01 -.362E+00 0.406E-03 0.166E-03 -.202E-03
0.947E+02 0.410E+02 -.202E+03 -.936E+02 -.562E+02 0.205E+03 -.114E+01 0.152E+02 -.309E+01 0.125E-03 0.185E-03 -.176E-03
0.440E+01 -.120E+03 0.662E+02 -.180E+02 0.121E+03 -.708E+02 0.136E+02 -.166E+00 0.461E+01 -.325E-03 0.115E-03 -.137E-03
-.358E+02 0.127E+03 -.628E-02 0.347E+02 -.128E+03 0.410E+00 0.108E+01 0.663E+00 -.429E+00 -.311E-04 -.133E-03 -.453E-03
-.651E+02 0.780E+02 -.210E+03 0.518E+02 -.834E+02 0.216E+03 0.133E+02 0.529E+01 -.605E+01 0.268E-03 0.131E-03 -.349E-03
-.712E+02 0.182E+03 0.996E+02 0.574E+02 -.183E+03 -.106E+03 0.138E+02 0.119E+01 0.592E+01 -.775E-04 -.581E-04 -.801E-04
0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.915E-05 0.202E-05 0.203E-04
0.866E+01 -.737E+02 -.428E+02 -.752E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.220E-05 0.293E-05 0.191E-04
0.450E+02 -.462E+02 0.774E+02 -.511E+02 0.496E+02 -.813E+02 0.615E+01 -.334E+01 0.395E+01 -.760E-05 0.767E-05 -.247E-04
0.260E+02 0.631E+02 -.495E+02 -.267E+02 -.654E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.112E-04 -.182E-04 0.703E-05
-.368E+02 0.598E+02 0.338E+02 0.414E+02 -.617E+02 -.358E+02 -.465E+01 0.189E+01 0.196E+01 0.337E-04 -.201E-04 -.829E-05
0.489E+02 0.582E+02 0.411E+02 -.528E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.446E-05 -.188E-04 -.155E-04
0.713E+02 0.144E+02 0.468E+02 -.752E+02 -.138E+02 -.505E+02 0.389E+01 -.548E+00 0.367E+01 0.105E-04 -.741E-06 0.102E-04
0.561E+02 0.406E+02 -.475E+02 -.584E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.411E-06 0.129E-04 -.590E-05
0.249E+01 0.677E+02 0.277E+02 0.760E+00 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 -.137E-04 0.141E-04 0.479E-06
0.638E+02 -.602E+02 0.933E+02 -.684E+02 0.642E+02 -.989E+02 0.457E+01 -.401E+01 0.566E+01 0.898E-05 -.126E-04 -.143E-04
0.113E+03 0.311E+00 -.450E+02 -.120E+03 -.219E+01 0.483E+02 0.736E+01 0.187E+01 -.337E+01 -.691E-04 -.274E-04 0.507E-04
-.129E+02 -.343E+02 0.485E+02 0.139E+02 0.352E+02 -.513E+02 -.102E+01 -.862E+00 0.286E+01 0.660E-04 0.873E-07 0.257E-04
0.761E+01 -.626E+02 -.270E+02 -.767E+01 0.651E+02 0.289E+02 0.612E-01 -.245E+01 -.190E+01 0.572E-04 0.433E-05 -.200E-04
-.138E+02 0.412E+02 -.853E+01 0.153E+02 -.433E+02 0.101E+02 -.148E+01 0.213E+01 -.160E+01 -.187E-04 0.600E-04 -.373E-04
-.721E+01 0.227E+02 0.563E+02 0.733E+01 -.234E+02 -.593E+02 -.121E+00 0.730E+00 0.300E+01 0.167E-04 0.568E-04 0.570E-04
0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.320E+00 0.195E+01 0.205E+01 0.125E+01 0.266E-04 -.223E-04 -.534E-04
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 0.498E-04 0.219E-05 -.577E-04
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 -.134E-03 0.671E-04 -.375E-04
-.189E+02 -.432E+02 -.785E+02 0.222E+02 0.474E+02 0.833E+02 -.338E+01 -.421E+01 -.474E+01 0.916E-04 0.115E-03 0.794E-04
-.418E+02 -.387E+02 0.689E+02 0.466E+02 0.408E+02 -.738E+02 -.479E+01 -.216E+01 0.491E+01 -.215E-03 -.803E-04 0.182E-03
-.821E+00 -.541E+02 -.593E+02 0.195E+01 0.573E+02 0.656E+02 -.117E+01 -.320E+01 -.632E+01 -.685E-04 -.123E-03 -.263E-03
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.551E+00 -.104E+00 -.523E+01 -.944E-05 0.107E-04 0.835E-05
-.935E+02 0.162E+02 -.782E+01 0.985E+02 -.180E+02 0.697E+01 -.489E+01 0.182E+01 0.845E+00 -.566E-05 -.742E-05 -.538E-05
-.361E+02 -.626E+02 0.744E+02 0.391E+02 0.694E+02 -.773E+02 -.297E+01 -.686E+01 0.287E+01 0.222E-04 0.679E-04 -.440E-04
0.145E+02 -.407E+01 -.813E+02 -.145E+02 0.307E+01 0.867E+02 0.299E-01 0.100E+01 -.531E+01 -.302E-04 0.239E-04 0.871E-05
0.416E+02 0.248E+02 0.518E+01 -.448E+02 -.285E+02 -.752E+01 0.326E+01 0.366E+01 0.235E+01 -.868E-04 0.160E-05 -.582E-04
0.402E+02 -.653E+02 -.103E+02 -.423E+02 0.700E+02 0.956E+01 0.212E+01 -.480E+01 0.776E+00 -.480E-04 0.789E-05 -.164E-04
0.111E+02 -.819E+02 0.139E+02 -.112E+02 0.869E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 -.569E-05 -.614E-04 0.282E-04
0.424E+01 -.353E+02 -.735E+02 -.401E+01 0.359E+02 0.788E+02 -.229E+00 -.557E+00 -.532E+01 -.999E-05 -.156E-04 -.127E-04
0.620E+02 -.147E+02 -.428E+00 -.667E+02 0.124E+02 -.673E+00 0.473E+01 0.232E+01 0.110E+01 0.219E-04 0.803E-06 0.168E-04
-.355E+02 -.889E+02 0.867E+02 0.376E+02 0.952E+02 -.918E+02 -.205E+01 -.627E+01 0.504E+01 0.223E-05 0.119E-04 -.418E-04
-.372E+02 -.903E+02 -.710E+02 0.375E+02 0.963E+02 0.767E+02 -.339E+00 -.605E+01 -.568E+01 -.150E-04 -.272E-05 0.301E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.726E+00 0.157E+00 0.298E+01 0.187E-04 -.697E-05 -.160E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.842E+00 -.170E+01 0.439E-04 0.601E-05 -.535E-04
0.374E+02 0.437E+02 -.239E+00 -.400E+02 -.450E+02 0.123E+01 0.263E+01 0.134E+01 -.985E+00 0.733E-05 -.162E-04 -.351E-04
0.704E+01 0.133E+01 0.522E+02 -.757E+01 0.456E+00 -.547E+02 0.537E+00 -.179E+01 0.249E+01 0.107E-05 -.253E-04 -.292E-06
0.374E+02 -.277E+01 -.276E+02 -.398E+02 0.477E+01 0.278E+02 0.231E+01 -.201E+01 -.194E+00 -.842E-04 0.368E-04 -.684E-04
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.598E+02 0.254E+02 0.110E+01 0.286E+01 -.392E+00 -.469E-04 -.536E-04 -.734E-04
-.282E+02 -.580E+02 -.550E+02 0.296E+02 0.649E+02 0.567E+02 -.133E+01 -.688E+01 -.167E+01 0.708E-04 0.313E-03 0.355E-04
-.756E+02 0.573E+02 -.447E+02 0.813E+02 -.614E+02 0.462E+02 -.567E+01 0.415E+01 -.147E+01 0.262E-03 -.164E-03 0.172E-04
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.514E+01 -.153E+01 0.477E+01 -.130E-03 -.332E-04 0.127E-03
-.350E+02 0.831E+02 -.331E+02 0.370E+02 -.886E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 -.558E-04 0.144E-03 -.120E-03
-----------------------------------------------------------------------------------------------
0.394E+02 -.588E+02 -.317E+02 -.504E-12 -.568E-13 0.163E-12 -.394E+02 0.587E+02 0.317E+02 0.751E-03 0.597E-03 -.311E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23008 10.56454 4.71056 0.000991 0.003629 -0.010980
7.78886 7.96156 3.97753 0.012504 -0.004509 0.006236
3.88308 9.14046 3.22912 0.003422 -0.006112 0.001873
19.57565 12.75128 7.47996 0.001034 0.019845 0.004097
16.67900 11.59710 7.49881 0.017641 0.053519 -0.022187
18.07770 15.49375 7.47790 -0.006013 -0.009057 0.001719
7.84784 9.82504 4.08308 0.010419 0.006654 0.004760
4.82929 10.73472 3.49532 -0.002632 -0.001138 0.003102
10.59209 10.80959 5.22434 0.004455 -0.019737 -0.002998
13.26657 9.51982 5.23438 -0.009319 -0.037334 0.007250
11.02270 8.46662 7.09018 0.005172 0.007992 -0.001071
18.39148 11.47494 6.76145 -0.000365 0.006422 -0.007098
19.50558 14.48490 6.80749 -0.027246 -0.023730 -0.017833
19.29981 8.42238 6.70708 0.015825 0.016377 0.007967
17.35302 6.39404 5.65094 0.007969 0.023867 0.006118
17.20040 7.31264 8.57571 0.009924 0.002604 0.037317
8.22634 10.48839 2.61644 -0.001309 -0.021688 0.004175
9.04772 10.23042 5.14763 -0.005508 -0.003484 -0.012565
5.56452 11.25082 2.08129 0.006618 -0.000273 -0.001514
3.76896 11.95793 3.89893 0.015093 -0.003841 0.001567
18.32179 11.64025 5.11607 -0.003837 0.028484 0.000447
18.98200 9.98041 7.12528 0.017931 -0.015954 0.000229
19.37602 14.26944 5.14982 0.019152 0.001099 0.009160
20.93326 15.31151 7.04218 0.021616 0.018731 0.006779
11.63467 9.55075 5.84823 -0.016549 0.004606 0.007103
10.14931 9.22326 8.37149 -0.020339 -0.008647 -0.013457
13.92448 11.11306 5.32687 0.005579 0.045712 -0.003689
17.94038 7.37902 6.97941 -0.009499 -0.016333 -0.025996
18.25651 7.68806 9.88084 -0.021616 -0.027004 -0.017411
18.40449 5.14066 5.09198 0.002387 0.009369 -0.021612
5.88192 9.99258 5.58761 -0.003157 -0.004231 0.003622
6.46507 11.58120 5.07316 0.004004 0.003132 -0.004308
7.46004 10.88921 2.15519 -0.007302 0.006711 -0.010909
7.63455 7.50218 4.96549 -0.003218 -0.004262 -0.002857
8.74089 7.58125 3.57591 -0.011346 0.000324 0.006414
6.98609 7.61931 3.30722 -0.009225 -0.001218 -0.003951
3.08765 9.26389 2.47843 -0.003911 0.004514 -0.004428
3.41710 8.78516 4.16192 -0.001733 0.004648 -0.002862
4.55552 8.34429 2.87484 -0.005683 0.002483 0.001176
5.00982 11.71292 1.43314 -0.004496 0.002761 -0.000495
2.91762 11.71061 4.29005 -0.005754 -0.005396 0.004300
11.08360 11.20838 3.87562 0.001415 0.004810 0.006323
10.55791 11.98581 6.13965 -0.000041 0.011633 0.009956
13.98789 8.47178 6.02467 -0.005935 0.009275 -0.012283
13.33059 9.17334 3.78396 -0.003618 -0.010761 -0.018665
10.07829 7.48357 6.48633 0.000292 0.000183 -0.002941
12.20671 7.78197 7.67982 0.000986 -0.002641 -0.003051
9.20041 9.55275 8.20737 0.009584 -0.004333 0.000497
10.62936 9.83074 9.03149 0.000825 0.009348 0.005640
14.61247 11.41304 4.63855 -0.012430 -0.011662 0.006057
14.10016 11.55756 6.22597 -0.036602 -0.014776 -0.048361
19.45162 12.78250 8.57625 0.003127 -0.001508 -0.003071
20.59735 12.37580 7.29317 0.011281 0.003916 -0.001623
18.69198 12.48806 4.78905 -0.011867 -0.024226 0.008589
16.68330 11.39883 8.57927 0.003116 -0.000650 0.060643
16.01833 10.85869 7.02105 0.029393 -0.021311 0.013524
16.24539 12.59738 7.33448 0.018341 -0.031273 0.012603
18.05483 16.50214 7.03709 -0.000763 0.006823 -0.002854
18.13915 15.60403 8.57200 -0.000929 0.003639 0.001861
17.11530 15.01027 7.24986 0.011873 0.007659 0.003795
19.61667 15.01746 4.58063 0.001612 -0.000042 -0.003380
20.94380 16.01255 7.71132 0.000877 0.001235 -0.001702
19.64659 8.32135 5.25573 -0.003088 0.002119 0.005115
20.47588 8.01488 7.52887 -0.000704 0.003253 0.000826
16.10053 5.75437 6.14400 -0.008353 -0.000241 0.002155
17.10858 7.25176 4.45710 -0.001363 -0.003177 0.005669
16.08459 8.30043 8.66912 -0.004089 -0.004314 0.003335
16.68405 5.92421 8.75175 0.004551 -0.004803 -0.001267
18.45380 8.65952 10.10454 0.004694 0.021759 0.002238
19.06697 7.10569 10.07694 0.004105 0.003981 0.004190
19.14327 5.36186 4.42793 -0.015298 -0.000566 0.004133
18.69111 4.38537 5.71029 -0.002676 -0.012884 0.004859
-----------------------------------------------------------------------------------
total drift: 0.031092 -0.041904 0.016102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4989056724 eV
energy without entropy= -383.5490564248 energy(sigma->0) = -383.51562259
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.679 0.984 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 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 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 745.341
User time (sec): 664.474
System time (sec): 80.867
Elapsed time (sec): 747.046
Maximum memory used (kb): 1303240.
Average memory used (kb): N/A
Minor page faults: 389511
Major page faults: 0
Voluntary context switches: 13856