iterations/neb0_image09_iter6_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:30:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.145 0.454 0.241- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.637 0.641 0.473- 53 1.10 52 1.11 13 1.86 12 1.86
5 0.546 0.585 0.482- 55 1.05 56 1.14 57 1.15 12 1.77
6 0.587 0.778 0.473- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.278 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.374- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.456 0.472 0.372- 45 1.46 44 1.51 27 1.68 25 1.71
11 0.383 0.421 0.498- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.598 0.577 0.427- 22 1.65 21 1.68 5 1.77 4 1.86
13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.563 0.322 0.351- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.557 0.369 0.546- 67 1.48 68 1.49 29 1.73 28 1.75
17 0.290 0.521 0.200- 33 0.98 7 1.65
18 0.317 0.509 0.369- 7 1.65 9 1.65
19 0.201 0.560 0.164- 40 0.97 8 1.68
20 0.141 0.595 0.286- 41 0.97 8 1.67
21 0.595 0.585 0.315- 54 0.99 12 1.68
22 0.617 0.502 0.449- 14 1.64 12 1.65
23 0.630 0.716 0.318- 61 0.97 13 1.68
24 0.682 0.769 0.444- 62 0.97 13 1.67
25 0.404 0.475 0.416- 10 1.71 11 1.75 9 1.75
26 0.354 0.458 0.584- 49 1.02 48 1.02 11 1.73
27 0.473 0.552 0.371- 50 1.08 51 1.09 10 1.68
28 0.582 0.372 0.440- 14 1.73 16 1.75 15 1.76
29 0.593 0.387 0.633- 70 1.02 69 1.02 16 1.73
30 0.598 0.260 0.314- 72 1.02 71 1.02 15 1.72
31 0.212 0.497 0.398- 1 1.10
32 0.231 0.576 0.364- 1 1.10
33 0.265 0.542 0.169- 17 0.98
34 0.270 0.372 0.357- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.249 0.378 0.246- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.303- 3 1.10
39 0.168 0.414 0.217- 3 1.10
40 0.183 0.583 0.121- 19 0.97
41 0.113 0.583 0.312- 20 0.97
42 0.385 0.558 0.284- 9 1.49
43 0.368 0.596 0.435- 9 1.50
44 0.482 0.421 0.427- 10 1.51
45 0.460 0.455 0.278- 10 1.46
46 0.352 0.371 0.458- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.502 0.568 0.335- 27 1.08
51 0.480 0.576 0.434- 27 1.09
52 0.632 0.642 0.546- 4 1.11
53 0.671 0.622 0.460- 4 1.10
54 0.607 0.627 0.294- 21 0.99
55 0.541 0.573 0.549- 5 1.05
56 0.526 0.544 0.449- 5 1.14
57 0.526 0.633 0.464- 5 1.15
58 0.586 0.828 0.443- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.555 0.753 0.458- 6 1.10
61 0.638 0.754 0.280- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.325- 14 1.49
64 0.667 0.404 0.476- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.48
68 0.540 0.299 0.558- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.355- 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)
0.223524070 0.525334140 0.339742340
0.275513970 0.395157290 0.290871030
0.145304510 0.454096550 0.240980420
0.636947200 0.640511810 0.472685540
0.545992690 0.585027070 0.481818500
0.586708130 0.777636430 0.472782530
0.277526790 0.488370260 0.297956960
0.176851980 0.533825530 0.258732060
0.369043880 0.537383570 0.373848210
0.456331060 0.471752760 0.372423730
0.383315720 0.420530450 0.498243170
0.597802100 0.577257190 0.426744250
0.634345490 0.727037580 0.428236430
0.627455750 0.424017890 0.421323600
0.562633850 0.322372050 0.350976390
0.557267420 0.368515600 0.545551620
0.290077880 0.521477740 0.200113780
0.317418400 0.508700890 0.368907370
0.201347330 0.559705120 0.164481610
0.141493560 0.594919250 0.285647050
0.594505480 0.584809270 0.315486720
0.616812070 0.501951490 0.449165660
0.629985670 0.716324640 0.317525050
0.681872450 0.768532010 0.443744010
0.403614100 0.474519800 0.416101040
0.354190020 0.458264900 0.583770460
0.472623220 0.552253860 0.370680790
0.582194900 0.371922430 0.439957700
0.592840540 0.387300110 0.633002980
0.597598420 0.259975030 0.313742130
0.211941670 0.496709030 0.398212130
0.231384460 0.576142410 0.363917580
0.264546540 0.541535810 0.169386190
0.270366040 0.372186320 0.356739240
0.307242220 0.376137190 0.264124080
0.248745460 0.378045750 0.246202260
0.118794720 0.460280190 0.190936890
0.129782150 0.436342050 0.303183080
0.167726650 0.414294280 0.217373750
0.182864670 0.582736630 0.121252480
0.113129340 0.582592880 0.311734620
0.385272790 0.557522420 0.284116100
0.367808750 0.596374780 0.435028360
0.482061760 0.421250010 0.426983890
0.460334040 0.455377590 0.277759560
0.351807630 0.371231630 0.458229860
0.422793880 0.386149470 0.537700690
0.322552150 0.474695200 0.572888650
0.370174110 0.488611100 0.627835610
0.501998350 0.567689060 0.334945290
0.479948350 0.576353250 0.434364530
0.632463350 0.641981630 0.545863280
0.670843790 0.621825630 0.460481620
0.607166750 0.627369120 0.293578540
0.540985590 0.573267720 0.548992800
0.525823020 0.543564180 0.448545380
0.526355510 0.632549380 0.463873570
0.585947180 0.828037050 0.443413670
0.588761240 0.783109560 0.545748520
0.554629380 0.753439230 0.457622760
0.638010600 0.753795170 0.279644700
0.682247230 0.803556040 0.488371650
0.639006580 0.418980410 0.324658180
0.666651040 0.403670590 0.476240190
0.520828360 0.290629370 0.383888470
0.554409860 0.365536600 0.271469970
0.520478420 0.417853520 0.552765010
0.540262870 0.299114060 0.557824450
0.599244530 0.435963870 0.648023540
0.619786690 0.358123920 0.646223080
0.622220780 0.271009050 0.269493440
0.607140700 0.222187080 0.354927320
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)
0.22352407 0.52533414 0.33974234
0.27551397 0.39515729 0.29087103
0.14530451 0.45409655 0.24098042
0.63694720 0.64051181 0.47268554
0.54599269 0.58502707 0.48181850
0.58670813 0.77763643 0.47278253
0.27752679 0.48837026 0.29795696
0.17685198 0.53382553 0.25873206
0.36904388 0.53738357 0.37384821
0.45633106 0.47175276 0.37242373
0.38331572 0.42053045 0.49824317
0.59780210 0.57725719 0.42674425
0.63434549 0.72703758 0.42823643
0.62745575 0.42401789 0.42132360
0.56263385 0.32237205 0.35097639
0.55726742 0.36851560 0.54555162
0.29007788 0.52147774 0.20011378
0.31741840 0.50870089 0.36890737
0.20134733 0.55970512 0.16448161
0.14149356 0.59491925 0.28564705
0.59450548 0.58480927 0.31548672
0.61681207 0.50195149 0.44916566
0.62998567 0.71632464 0.31752505
0.68187245 0.76853201 0.44374401
0.40361410 0.47451980 0.41610104
0.35419002 0.45826490 0.58377046
0.47262322 0.55225386 0.37068079
0.58219490 0.37192243 0.43995770
0.59284054 0.38730011 0.63300298
0.59759842 0.25997503 0.31374213
0.21194167 0.49670903 0.39821213
0.23138446 0.57614241 0.36391758
0.26454654 0.54153581 0.16938619
0.27036604 0.37218632 0.35673924
0.30724222 0.37613719 0.26412408
0.24874546 0.37804575 0.24620226
0.11879472 0.46028019 0.19093689
0.12978215 0.43634205 0.30318308
0.16772665 0.41429428 0.21737375
0.18286467 0.58273663 0.12125248
0.11312934 0.58259288 0.31173462
0.38527279 0.55752242 0.28411610
0.36780875 0.59637478 0.43502836
0.48206176 0.42125001 0.42698389
0.46033404 0.45537759 0.27775956
0.35180763 0.37123163 0.45822986
0.42279388 0.38614947 0.53770069
0.32255215 0.47469520 0.57288865
0.37017411 0.48861110 0.62783561
0.50199835 0.56768906 0.33494529
0.47994835 0.57635325 0.43436453
0.63246335 0.64198163 0.54586328
0.67084379 0.62182563 0.46048162
0.60716675 0.62736912 0.29357854
0.54098559 0.57326772 0.54899280
0.52582302 0.54356418 0.44854538
0.52635551 0.63254938 0.46387357
0.58594718 0.82803705 0.44341367
0.58876124 0.78310956 0.54574852
0.55462938 0.75343923 0.45762276
0.63801060 0.75379517 0.27964470
0.68224723 0.80355604 0.48837165
0.63900658 0.41898041 0.32465818
0.66665104 0.40367059 0.47624019
0.52082836 0.29062937 0.38388847
0.55440986 0.36553660 0.27146997
0.52047842 0.41785352 0.55276501
0.54026287 0.29911406 0.55782445
0.59924453 0.43596387 0.64802354
0.61978669 0.35812392 0.64622308
0.62222078 0.27100905 0.26949344
0.60714070 0.22218708 0.35492732
position of ions in cartesian coordinates (Angst):
6.70572210 10.50668280 5.09613510
8.26541910 7.90314580 4.36306545
4.35913530 9.08193100 3.61470630
19.10841600 12.81023620 7.09028310
16.37978070 11.70054140 7.22727750
17.60124390 15.55272860 7.09173795
8.32580370 9.76740520 4.46935440
5.30555940 10.67651060 3.88098090
11.07131640 10.74767140 5.60772315
13.68993180 9.43505520 5.58635595
11.49947160 8.41060900 7.47364755
17.93406300 11.54514380 6.40116375
19.03036470 14.54075160 6.42354645
18.82367250 8.48035780 6.31985400
16.87901550 6.44744100 5.26464585
16.71802260 7.37031200 8.18327430
8.70233640 10.42955480 3.00170670
9.52255200 10.17401780 5.53361055
6.04041990 11.19410240 2.46722415
4.24480680 11.89838500 4.28470575
17.83516440 11.69618540 4.73230080
18.50436210 10.03902980 6.73748490
18.89957010 14.32649280 4.76287575
20.45617350 15.37064020 6.65616015
12.10842300 9.49039600 6.24151560
10.62570060 9.16529800 8.75655690
14.17869660 11.04507720 5.56021185
17.46584700 7.43844860 6.59936550
17.78521620 7.74600220 9.49504470
17.92795260 5.19950060 4.70613195
6.35825010 9.93418060 5.97318195
6.94153380 11.52284820 5.45876370
7.93639620 10.83071620 2.54079285
8.11098120 7.44372640 5.35108860
9.21726660 7.52274380 3.96186120
7.46236380 7.56091500 3.69303390
3.56384160 9.20560380 2.86405335
3.89346450 8.72684100 4.54774620
5.03179950 8.28588560 3.26060625
5.48594010 11.65473260 1.81878720
3.39388020 11.65185760 4.67601930
11.55818370 11.15044840 4.26174150
11.03426250 11.92749560 6.52542540
14.46185280 8.42500020 6.40475835
13.81002120 9.10755180 4.16639340
10.55422890 7.42463260 6.87344790
12.68381640 7.72298940 8.06551035
9.67656450 9.49390400 8.59332975
11.10522330 9.77222200 9.41753415
15.05995050 11.35378120 5.02417935
14.39845050 11.52706500 6.51546795
18.97390050 12.83963260 8.18794920
20.12531370 12.43651260 6.90722430
18.21500250 12.54738240 4.40367810
16.22956770 11.46535440 8.23489200
15.77469060 10.87128360 6.72818070
15.79066530 12.65098760 6.95810355
17.57841540 16.56074100 6.65120505
17.66283720 15.66219120 8.18622780
16.63888140 15.06878460 6.86434140
19.14031800 15.07590340 4.19467050
20.46741690 16.07112080 7.32557475
19.17019740 8.37960820 4.86987270
19.99953120 8.07341180 7.14360285
15.62485080 5.81258740 5.75832705
16.63229580 7.31073200 4.07204955
15.61435260 8.35707040 8.29147515
16.20788610 5.98228120 8.36736675
17.97733590 8.71927740 9.72035310
18.59360070 7.16247840 9.69334620
18.66662340 5.42018100 4.04240160
18.21422100 4.44374160 5.32390980
--------------------------------------------------------------------------------------------------------
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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2396
Maximum index for augmentation-charges 1413 (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) : 0.1452348E+04 (-0.4426242E+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 = 15604.58264849
-Hartree energ DENC = -21118.97785277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.86086784
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01199211
eigenvalues EBANDS = -1103.95537597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.34824766 eV
energy without entropy = 1452.36023977 energy(sigma->0) = 1452.35224503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1212060E+04 (-0.1137681E+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 = 15604.58264849
-Hartree energ DENC = -21118.97785277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.86086784
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06086269
eigenvalues EBANDS = -2316.08847769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.28800074 eV
energy without entropy = 240.22713805 energy(sigma->0) = 240.26771318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6010994E+03 (-0.5976329E+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 = 15604.58264849
-Hartree energ DENC = -21118.97785277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.86086784
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02887603
eigenvalues EBANDS = -2917.15589282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.81140105 eV
energy without entropy = -360.84027708 energy(sigma->0) = -360.82102639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7085388E+02 (-0.7055676E+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 = 15604.58264849
-Hartree energ DENC = -21118.97785277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.86086784
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03529082
eigenvalues EBANDS = -2988.01618644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.66527988 eV
energy without entropy = -431.70057070 energy(sigma->0) = -431.67704349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573073E+01 (-0.1569961E+01)
number of electron 183.9999898 magnetization
augmentation part 8.2548192 magnetization
Broyden mixing:
rms(total) = 0.42687E+01 rms(broyden)= 0.42663E+01
rms(prec ) = 0.44275E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21118.97785277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.86086784
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03580772
eigenvalues EBANDS = -2989.58977593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23835246 eV
energy without entropy = -433.27416019 energy(sigma->0) = -433.25028837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4551764E+02 (-0.1470258E+02)
number of electron 183.9999921 magnetization
augmentation part 6.3584876 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21545.37460873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.93014321
PAW double counting = 10175.75066848 -10030.25820588
entropy T*S EENTRO = 0.04097721
eigenvalues EBANDS = -2537.63404164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.72071329 eV
energy without entropy = -387.76169049 energy(sigma->0) = -387.73437236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3435579E+01 (-0.1279319E+01)
number of electron 183.9999924 magnetization
augmentation part 6.0804989 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
1.2916 1.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21687.44192231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.99600758
PAW double counting = 15131.18467160 -14986.40864102
entropy T*S EENTRO = 0.02949568
eigenvalues EBANDS = -2399.46909971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.28513411 eV
energy without entropy = -384.31462978 energy(sigma->0) = -384.29496600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1428625E+01 (-0.2458848E+00)
number of electron 183.9999922 magnetization
augmentation part 6.1707648 magnetization
Broyden mixing:
rms(total) = 0.43415E+00 rms(broyden)= 0.43408E+00
rms(prec ) = 0.45360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.2472 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21762.64999246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.99584395
PAW double counting = 17429.20178042 -17284.65330768
entropy T*S EENTRO = 0.03783189
eigenvalues EBANDS = -2326.61301917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85650897 eV
energy without entropy = -382.89434086 energy(sigma->0) = -382.86911960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5500228E+00 (-0.1318261E+00)
number of electron 183.9999922 magnetization
augmentation part 6.1496240 magnetization
Broyden mixing:
rms(total) = 0.12312E+00 rms(broyden)= 0.12298E+00
rms(prec ) = 0.14210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
2.2946 1.0855 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21844.14201949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94691584
PAW double counting = 19095.31672518 -18951.05984820
entropy T*S EENTRO = 0.03813458
eigenvalues EBANDS = -2248.23074816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30648615 eV
energy without entropy = -382.34462073 energy(sigma->0) = -382.31919768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6478227E-01 (-0.1691990E-01)
number of electron 183.9999923 magnetization
augmentation part 6.1330082 magnetization
Broyden mixing:
rms(total) = 0.10846E+00 rms(broyden)= 0.10824E+00
rms(prec ) = 0.12546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
2.3103 1.1415 0.9625 0.7635 0.7635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21864.81636584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54039746
PAW double counting = 19206.41786454 -19062.14101759
entropy T*S EENTRO = 0.04376257
eigenvalues EBANDS = -2228.11069910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.24170388 eV
energy without entropy = -382.28546645 energy(sigma->0) = -382.25629140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1868304E-01 (-0.2897311E-01)
number of electron 183.9999923 magnetization
augmentation part 6.1338127 magnetization
Broyden mixing:
rms(total) = 0.79128E-01 rms(broyden)= 0.78922E-01
rms(prec ) = 0.94996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2053
2.2006 1.5089 1.1185 1.1185 0.8674 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21872.73637226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69783652
PAW double counting = 19222.48786594 -19078.18691456
entropy T*S EENTRO = 0.04477513
eigenvalues EBANDS = -2220.35456569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.22302084 eV
energy without entropy = -382.26779597 energy(sigma->0) = -382.23794588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3599162E-01 (-0.4454356E-02)
number of electron 183.9999923 magnetization
augmentation part 6.1349141 magnetization
Broyden mixing:
rms(total) = 0.57610E-01 rms(broyden)= 0.57574E-01
rms(prec ) = 0.70887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
2.0486 2.0486 1.1268 1.1268 0.8125 0.5718 0.5718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21890.97889333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96903578
PAW double counting = 19193.96026149 -19049.59080092
entropy T*S EENTRO = 0.05236585
eigenvalues EBANDS = -2202.42335217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.18702922 eV
energy without entropy = -382.23939507 energy(sigma->0) = -382.20448450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1085300E-01 (-0.6131564E-02)
number of electron 183.9999923 magnetization
augmentation part 6.1298679 magnetization
Broyden mixing:
rms(total) = 0.57710E-01 rms(broyden)= 0.57591E-01
rms(prec ) = 0.69114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1601
2.2756 2.2756 1.0687 1.0687 0.8930 0.8930 0.4033 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21903.76443149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19630613
PAW double counting = 19189.72766800 -19045.33340702
entropy T*S EENTRO = 0.04918238
eigenvalues EBANDS = -2189.87584830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.17617622 eV
energy without entropy = -382.22535860 energy(sigma->0) = -382.19257034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4653687E-02 (-0.2825829E-02)
number of electron 183.9999923 magnetization
augmentation part 6.1276744 magnetization
Broyden mixing:
rms(total) = 0.64786E-01 rms(broyden)= 0.64593E-01
rms(prec ) = 0.74825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.4209 2.4209 1.0412 1.0412 0.9531 0.9531 0.5461 0.5461 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21914.01821836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35962827
PAW double counting = 19183.79645986 -19039.38448322
entropy T*S EENTRO = 0.05270498
eigenvalues EBANDS = -2179.80196814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.17152253 eV
energy without entropy = -382.22422751 energy(sigma->0) = -382.18909086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4710423E-02 (-0.5571659E-02)
number of electron 183.9999923 magnetization
augmentation part 6.1271557 magnetization
Broyden mixing:
rms(total) = 0.28401E-01 rms(broyden)= 0.28147E-01
rms(prec ) = 0.36373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
2.5666 2.5666 1.1883 1.1883 1.0519 1.0519 0.5962 0.5240 0.5240 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21922.57152360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48025380
PAW double counting = 19179.17282121 -19034.74780726
entropy T*S EENTRO = 0.04996757
eigenvalues EBANDS = -2171.37487791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.16681211 eV
energy without entropy = -382.21677967 energy(sigma->0) = -382.18346796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4849771E-02 (-0.1535845E-02)
number of electron 183.9999923 magnetization
augmentation part 6.1266075 magnetization
Broyden mixing:
rms(total) = 0.23527E-01 rms(broyden)= 0.23455E-01
rms(prec ) = 0.30153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
3.3684 2.4901 1.0771 1.0771 1.1374 1.1374 1.0282 0.5350 0.5350 0.5126
0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21931.39392986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57696042
PAW double counting = 19165.02257315 -19020.58639597
entropy T*S EENTRO = 0.05090953
eigenvalues EBANDS = -2162.66613323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.17166188 eV
energy without entropy = -382.22257141 energy(sigma->0) = -382.18863172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4442416E-02 (-0.6672430E-03)
number of electron 183.9999923 magnetization
augmentation part 6.1256473 magnetization
Broyden mixing:
rms(total) = 0.14071E-01 rms(broyden)= 0.14048E-01
rms(prec ) = 0.18538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
3.4964 2.4877 1.1317 1.1317 1.2795 1.2795 1.1627 0.9306 0.5281 0.5281
0.4886 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21941.87432541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68506134
PAW double counting = 19149.99320730 -19005.54231508
entropy T*S EENTRO = 0.04967783
eigenvalues EBANDS = -2152.31176436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.17610429 eV
energy without entropy = -382.22578212 energy(sigma->0) = -382.19266357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1242554E-01 (-0.6560706E-03)
number of electron 183.9999923 magnetization
augmentation part 6.1257541 magnetization
Broyden mixing:
rms(total) = 0.21553E-01 rms(broyden)= 0.21487E-01
rms(prec ) = 0.24514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
4.6870 2.5294 2.0329 1.0254 1.0254 1.2535 1.0822 1.0822 0.8520 0.5182
0.5182 0.5186 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21948.81378532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72280713
PAW double counting = 19142.83161976 -18998.38072803
entropy T*S EENTRO = 0.05025075
eigenvalues EBANDS = -2145.42304819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.18852983 eV
energy without entropy = -382.23878058 energy(sigma->0) = -382.20528008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8188342E-02 (-0.3917057E-03)
number of electron 183.9999923 magnetization
augmentation part 6.1259525 magnetization
Broyden mixing:
rms(total) = 0.15039E-01 rms(broyden)= 0.14997E-01
rms(prec ) = 0.16609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
5.4336 2.5235 2.3148 1.1501 1.1501 1.0016 1.0016 1.0110 1.0110 0.8408
0.5261 0.5261 0.5395 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21955.66757758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75559447
PAW double counting = 19131.51594643 -18987.06053720
entropy T*S EENTRO = 0.05107626
eigenvalues EBANDS = -2138.61557464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.19671817 eV
energy without entropy = -382.24779444 energy(sigma->0) = -382.21374359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5030436E-02 (-0.1300230E-03)
number of electron 183.9999923 magnetization
augmentation part 6.1256134 magnetization
Broyden mixing:
rms(total) = 0.52160E-02 rms(broyden)= 0.51749E-02
rms(prec ) = 0.60874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
5.4986 2.4967 2.4967 1.2663 1.2663 1.0855 1.0855 0.9897 0.8763 0.8763
0.5253 0.5253 0.5577 0.5577 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21957.62689877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76315365
PAW double counting = 19132.84222265 -18988.38713099
entropy T*S EENTRO = 0.05037446
eigenvalues EBANDS = -2136.66782369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.20174861 eV
energy without entropy = -382.25212307 energy(sigma->0) = -382.21854010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4298123E-02 (-0.3572674E-04)
number of electron 183.9999923 magnetization
augmentation part 6.1252496 magnetization
Broyden mixing:
rms(total) = 0.33400E-02 rms(broyden)= 0.33341E-02
rms(prec ) = 0.41886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
6.2075 2.7905 2.4605 1.4308 1.4308 1.2460 1.0697 1.0697 0.9112 0.9112
0.8566 0.7426 0.5257 0.5257 0.5396 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21958.29107987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76225513
PAW double counting = 19138.39406123 -18993.94037209
entropy T*S EENTRO = 0.05026327
eigenvalues EBANDS = -2136.00552849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.20604673 eV
energy without entropy = -382.25631001 energy(sigma->0) = -382.22280116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5697285E-02 (-0.4563615E-04)
number of electron 183.9999923 magnetization
augmentation part 6.1252133 magnetization
Broyden mixing:
rms(total) = 0.61619E-02 rms(broyden)= 0.61463E-02
rms(prec ) = 0.67800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
6.7541 3.1900 2.3581 1.5475 1.2837 1.2837 0.9042 0.9042 1.1375 1.1375
0.9832 0.9832 0.5253 0.5253 0.6273 0.5514 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21959.25675968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75241919
PAW double counting = 19143.31722097 -18998.86234622
entropy T*S EENTRO = 0.04998249
eigenvalues EBANDS = -2135.03661485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21174402 eV
energy without entropy = -382.26172650 energy(sigma->0) = -382.22840485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2483602E-02 (-0.2540504E-04)
number of electron 183.9999923 magnetization
augmentation part 6.1252970 magnetization
Broyden mixing:
rms(total) = 0.17549E-02 rms(broyden)= 0.17272E-02
rms(prec ) = 0.20808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
7.1539 3.4602 2.2660 2.2660 1.2339 1.2339 0.9540 0.9540 1.0858 1.0858
1.0019 1.0019 0.8323 0.5252 0.5252 0.3094 0.5570 0.5570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21959.69343002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74822309
PAW double counting = 19144.12095337 -18999.66598406
entropy T*S EENTRO = 0.05026128
eigenvalues EBANDS = -2134.59860536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21422762 eV
energy without entropy = -382.26448890 energy(sigma->0) = -382.23098138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1944909E-02 (-0.1315671E-04)
number of electron 183.9999923 magnetization
augmentation part 6.1251844 magnetization
Broyden mixing:
rms(total) = 0.13348E-02 rms(broyden)= 0.13323E-02
rms(prec ) = 0.15875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
7.4666 3.8695 2.4054 2.4054 1.3811 1.3811 0.9349 0.9349 1.0939 1.0939
1.0431 1.0431 0.8655 0.5253 0.5253 0.3094 0.7807 0.5677 0.5677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21959.85615283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74426642
PAW double counting = 19144.64120503 -19000.18602066
entropy T*S EENTRO = 0.05028312
eigenvalues EBANDS = -2134.43410769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21617253 eV
energy without entropy = -382.26645564 energy(sigma->0) = -382.23293357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1061361E-02 (-0.4729890E-05)
number of electron 183.9999923 magnetization
augmentation part 6.1251423 magnetization
Broyden mixing:
rms(total) = 0.99538E-03 rms(broyden)= 0.99322E-03
rms(prec ) = 0.11615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
7.7012 4.1396 2.4166 2.4166 1.3841 1.3841 1.1391 1.1177 1.1177 0.9350
0.9350 1.0147 1.0147 0.8607 0.8607 0.5252 0.5252 0.5700 0.5700 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21959.95154151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74199740
PAW double counting = 19144.40219604 -18999.94692659
entropy T*S EENTRO = 0.05023013
eigenvalues EBANDS = -2134.33754343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21723389 eV
energy without entropy = -382.26746402 energy(sigma->0) = -382.23397727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5226632E-03 (-0.1186437E-05)
number of electron 183.9999923 magnetization
augmentation part 6.1251377 magnetization
Broyden mixing:
rms(total) = 0.43636E-03 rms(broyden)= 0.43544E-03
rms(prec ) = 0.57194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
8.0930 4.8780 2.5639 2.5639 1.6612 1.2974 1.2974 1.2561 1.2561 0.9344
0.9344 1.0574 1.0574 0.8642 0.8642 0.8515 0.5253 0.5253 0.3094 0.5696
0.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21960.01751741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74166289
PAW double counting = 19144.31877326 -18999.86359951
entropy T*S EENTRO = 0.05022354
eigenvalues EBANDS = -2134.27165340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21775655 eV
energy without entropy = -382.26798009 energy(sigma->0) = -382.23449773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5203045E-03 (-0.3141443E-05)
number of electron 183.9999923 magnetization
augmentation part 6.1252186 magnetization
Broyden mixing:
rms(total) = 0.49667E-03 rms(broyden)= 0.49593E-03
rms(prec ) = 0.55724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
8.2122 5.1092 2.6783 2.5232 1.5754 1.5754 1.0636 1.0636 1.1295 1.1295
0.9301 0.9301 1.0951 1.0756 1.0756 0.8120 0.8120 0.5252 0.5252 0.3094
0.5708 0.5708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21960.07065202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74092852
PAW double counting = 19143.79909124 -18999.34388637
entropy T*S EENTRO = 0.05020430
eigenvalues EBANDS = -2134.21831660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21827686 eV
energy without entropy = -382.26848115 energy(sigma->0) = -382.23501162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.9247671E-04 (-0.2190898E-06)
number of electron 183.9999923 magnetization
augmentation part 6.1251958 magnetization
Broyden mixing:
rms(total) = 0.29017E-03 rms(broyden)= 0.29012E-03
rms(prec ) = 0.34515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
8.4364 5.3665 2.9867 2.5462 1.6502 1.2913 1.2913 1.3646 1.3646 1.3849
1.0986 1.0986 0.9261 0.9261 0.3094 0.5253 0.5253 0.9024 0.9024 0.8794
0.8276 0.5702 0.5702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21960.08439062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74117917
PAW double counting = 19143.75829277 -18999.30319123
entropy T*S EENTRO = 0.05022058
eigenvalues EBANDS = -2134.20483408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21836933 eV
energy without entropy = -382.26858991 energy(sigma->0) = -382.23510953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1264378E-03 (-0.7628863E-06)
number of electron 183.9999923 magnetization
augmentation part 6.1251327 magnetization
Broyden mixing:
rms(total) = 0.34856E-03 rms(broyden)= 0.34781E-03
rms(prec ) = 0.37626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6235
8.4757 5.6340 3.0911 2.5062 1.6714 1.6714 1.2885 1.2885 1.2038 1.2038
1.0337 1.0337 0.9126 0.9126 0.9494 0.9494 0.9649 0.8361 0.8361 0.5253
0.5253 0.3094 0.5702 0.5702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21960.10850236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74133652
PAW double counting = 19143.53599895 -18999.08089470
entropy T*S EENTRO = 0.05023494
eigenvalues EBANDS = -2134.18102321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21849577 eV
energy without entropy = -382.26873071 energy(sigma->0) = -382.23524075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3385345E-04 (-0.1482817E-06)
number of electron 183.9999923 magnetization
augmentation part 6.1251408 magnetization
Broyden mixing:
rms(total) = 0.37282E-03 rms(broyden)= 0.37259E-03
rms(prec ) = 0.40178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
8.5624 5.7803 3.2981 2.5243 1.8621 1.8621 1.0609 1.0609 1.2821 1.2821
1.3456 0.9226 0.9226 1.0601 1.0601 1.0054 1.0054 0.3094 0.5253 0.5253
0.8914 0.8914 0.7742 0.5704 0.5704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21960.11189449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74123132
PAW double counting = 19143.58529684 -18999.13016786
entropy T*S EENTRO = 0.05024093
eigenvalues EBANDS = -2134.17759045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21852963 eV
energy without entropy = -382.26877056 energy(sigma->0) = -382.23527660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3755946E-04 (-0.1930344E-06)
number of electron 183.9999923 magnetization
augmentation part 6.1251822 magnetization
Broyden mixing:
rms(total) = 0.25421E-03 rms(broyden)= 0.25412E-03
rms(prec ) = 0.27876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
8.6704 6.0801 3.6761 2.4826 2.4826 1.1085 1.1085 1.5186 1.4201 1.4201
1.2550 1.2550 0.9300 0.9300 1.0353 1.0353 0.9612 0.9612 0.3094 0.5253
0.5253 0.9453 0.8173 0.8173 0.5703 0.5703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21960.11895188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74118163
PAW double counting = 19143.53642908 -18999.08126846
entropy T*S EENTRO = 0.05023569
eigenvalues EBANDS = -2134.17054732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21856718 eV
energy without entropy = -382.26880288 energy(sigma->0) = -382.23531242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2339611E-04 (-0.1362703E-06)
number of electron 183.9999923 magnetization
augmentation part 6.1251786 magnetization
Broyden mixing:
rms(total) = 0.13150E-03 rms(broyden)= 0.13097E-03
rms(prec ) = 0.14239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
8.7030 6.6025 4.2384 2.7576 2.4541 1.7908 1.0465 1.0465 1.3849 1.3849
1.2643 1.2643 1.0694 1.0694 0.9276 0.9276 0.9895 0.9895 0.3094 0.5253
0.5253 0.8426 0.8426 0.8275 0.8275 0.5703 0.5703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21960.12539272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74118289
PAW double counting = 19143.58132646 -18999.12618412
entropy T*S EENTRO = 0.05022520
eigenvalues EBANDS = -2134.16410237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21859058 eV
energy without entropy = -382.26881578 energy(sigma->0) = -382.23533231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1168961E-04 (-0.6881819E-07)
number of electron 183.9999923 magnetization
augmentation part 6.1251864 magnetization
Broyden mixing:
rms(total) = 0.17338E-03 rms(broyden)= 0.17313E-03
rms(prec ) = 0.18342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
8.7289 6.7199 4.3270 2.7202 2.4606 1.6298 1.6298 1.0737 1.0737 1.2087
1.2087 1.1567 1.1567 0.9283 0.9283 1.1466 1.1466 1.0920 0.3094 0.5253
0.5253 0.9224 0.9224 0.8339 0.8339 0.5703 0.5703 0.6988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21960.12747995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74111850
PAW double counting = 19143.59027436 -18999.13509910
entropy T*S EENTRO = 0.05022025
eigenvalues EBANDS = -2134.16199040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21860227 eV
energy without entropy = -382.26882252 energy(sigma->0) = -382.23534235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4204005E-05 (-0.2107940E-07)
number of electron 183.9999923 magnetization
augmentation part 6.1251864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15604.58264849
-Hartree energ DENC = -21960.12936429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74115505
PAW double counting = 19143.58653612 -18999.13136016
entropy T*S EENTRO = 0.05022293
eigenvalues EBANDS = -2134.16015021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.21860647 eV
energy without entropy = -382.26882940 energy(sigma->0) = -382.23534745
--------------------------------------------------------------------------------------------------------
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 -57.5466 2 -57.3881 3 -57.9393 4 -57.5898 5 -57.7208
6 -58.0380 7 -93.0250 8 -93.4904 9 -93.0103 10 -92.6213
11 -92.7297 12 -93.2041 13 -93.5874 14 -93.1505 15 -92.8184
16 -92.7713 17 -79.3265 18 -79.6596 19 -80.4019 20 -80.2179
21 -79.6326 22 -79.8560 23 -80.5043 24 -80.2982 25 -71.9631
26 -72.1651 27 -72.3113 28 -71.9334 29 -72.1533 30 -72.2930
31 -41.6646 32 -41.5715 33 -43.3783 34 -41.1826 35 -41.1402
36 -41.2470 37 -41.7390 38 -41.7717 39 -41.7045 40 -44.7338
41 -44.6707 42 -39.6752 43 -39.6764 44 -39.7161 45 -39.7424
46 -39.6650 47 -39.7536 48 -42.8657 49 -42.8910 50 -42.4980
51 -42.5331 52 -41.7558 53 -41.6984 54 -43.5404 55 -42.2059
56 -41.6202 57 -41.5888 58 -41.8327 59 -41.8551 60 -41.8076
61 -44.8172 62 -44.7416 63 -39.9438 64 -39.8372 65 -39.8468
66 -39.8110 67 -39.7783 68 -39.8053 69 -42.8992 70 -42.9054
71 -43.0135 72 -43.0325
E-fermi : -5.1689 XC(G=0): -1.0149 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0591 2.00000
2 -24.9816 2.00000
3 -24.5174 2.00000
4 -24.4255 2.00000
5 -24.1979 2.00000
6 -24.0176 2.00000
7 -23.6831 2.00000
8 -23.4849 2.00000
9 -20.6181 2.00000
10 -20.5005 2.00000
11 -20.3016 2.00000
12 -20.2948 2.00000
13 -19.5678 2.00000
14 -19.5459 2.00000
15 -17.4425 2.00000
16 -17.1953 2.00000
17 -17.0745 2.00000
18 -16.6644 2.00000
19 -16.5492 2.00000
20 -16.2392 2.00000
21 -13.7543 2.00000
22 -13.5656 2.00000
23 -13.3999 2.00000
24 -13.2015 2.00000
25 -12.8701 2.00000
26 -12.7598 2.00000
27 -12.5690 2.00000
28 -12.4865 2.00000
29 -12.3060 2.00000
30 -12.1179 2.00000
31 -11.7289 2.00000
32 -11.6016 2.00000
33 -11.4261 2.00000
34 -11.3058 2.00000
35 -11.2833 2.00000
36 -10.7828 2.00000
37 -10.6156 2.00000
38 -10.5497 2.00000
39 -10.2657 2.00000
40 -10.2139 2.00000
41 -10.1637 2.00000
42 -9.9128 2.00000
43 -9.8790 2.00000
44 -9.8399 2.00000
45 -9.7545 2.00000
46 -9.7176 2.00000
47 -9.6970 2.00000
48 -9.5343 2.00000
49 -9.4837 2.00000
50 -9.4164 2.00000
51 -9.3567 2.00000
52 -9.2791 2.00000
53 -9.1554 2.00000
54 -9.0634 2.00000
55 -9.0493 2.00000
56 -8.8942 2.00000
57 -8.8544 2.00000
58 -8.7171 2.00000
59 -8.6514 2.00000
60 -8.5988 2.00000
61 -8.5383 2.00000
62 -8.4575 2.00000
63 -8.2019 2.00000
64 -8.1708 2.00000
65 -8.1235 2.00000
66 -8.0194 2.00000
67 -7.8960 2.00000
68 -7.8748 2.00000
69 -7.7876 2.00000
70 -7.7593 2.00000
71 -7.5957 2.00000
72 -7.4620 2.00000
73 -7.4188 2.00000
74 -7.3262 2.00000
75 -7.2342 2.00000
76 -7.1300 2.00000
77 -7.0069 2.00000
78 -6.9792 2.00000
79 -6.9003 2.00000
80 -6.8794 2.00000
81 -6.8059 2.00000
82 -6.7205 2.00000
83 -6.6718 2.00000
84 -6.5085 2.00000
85 -6.2204 2.00000
86 -6.0629 2.00000
87 -5.8974 2.00000
88 -5.8548 2.00001
89 -5.3860 2.06375
90 -5.3640 2.04476
91 -5.3363 1.99788
92 -5.3017 1.89359
93 -0.8452 -0.00000
94 -0.7393 -0.00000
95 -0.4274 -0.00000
96 -0.2791 -0.00000
97 -0.1838 -0.00000
98 -0.1063 -0.00000
99 -0.0215 -0.00000
100 0.0021 -0.00000
101 0.1666 0.00000
102 0.2478 0.00000
103 0.2789 0.00000
104 0.3494 0.00000
105 0.3839 0.00000
106 0.4212 0.00000
107 0.5193 0.00000
108 0.5706 0.00000
109 0.5921 0.00000
110 0.6293 0.00000
111 0.6795 0.00000
112 0.6816 0.00000
113 0.7030 0.00000
114 0.7132 0.00000
115 0.7445 0.00000
116 0.8058 0.00000
117 0.8113 0.00000
118 0.8408 0.00000
119 0.8589 0.00000
120 0.8769 0.00000
121 0.9070 0.00000
122 0.9384 0.00000
123 0.9666 0.00000
124 1.0462 0.00000
125 1.0654 0.00000
126 1.0890 0.00000
127 1.1194 0.00000
128 1.1376 0.00000
129 1.1744 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.442 -0.003 0.005 -18.655 0.005 -0.009
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.237 -3.064 0.100 0.204 -0.038 0.015 0.032 -0.006
-3.064 1.325 -0.076 -0.161 0.036 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.598 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 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4803.03214 4833.25771 5968.28022 743.98143 -485.31094 1160.93779
Hartree 6728.33665 6968.88236 8262.92266 647.98491 -409.73535 1125.91283
E(xc) -724.02081 -724.65021 -724.43069 0.27403 -0.29973 0.16572
Local -13518.33634-13793.17361-16205.37943 -1386.27758 872.02543 -2290.37881
n-local -62.96181 -60.10007 -62.19589 -0.83898 -0.19916 -3.88071
augment 10.66481 10.03138 9.96248 -0.29237 1.42907 0.11139
Kinetic 2746.52489 2742.86238 2728.09696 -3.54611 21.97745 7.56541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9977337 -10.1273275 -9.9809469 1.2853281 -0.1132326 0.4336165
in kB -0.7116754 -1.8028638 -1.7768052 0.2288137 -0.0201576 0.0771923
external PRESSURE = -1.4304481 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 -.751E-04 -.376E-04 0.186E-04
0.654E+02 0.184E+03 0.286E+02 -.651E+02 -.181E+03 -.283E+02 -.295E+00 -.304E+01 -.261E+00 -.105E-04 -.792E-04 -.175E-04
0.160E+03 0.112E+03 0.249E+02 -.158E+03 -.109E+03 -.247E+02 -.165E+01 -.260E+01 -.250E+00 0.124E-05 0.153E-04 0.132E-04
-.145E+03 -.374E+02 -.104E+03 0.142E+03 0.375E+02 0.101E+03 0.303E+01 0.108E+00 0.265E+01 0.627E-04 0.411E-04 0.397E-04
0.412E+02 -.889E+02 -.120E+03 -.383E+02 0.894E+02 0.119E+03 -.579E+01 -.149E+00 -.537E+00 0.184E-03 0.944E-04 0.248E-03
0.486E+02 -.157E+03 -.624E+02 -.464E+02 0.155E+03 0.612E+02 -.222E+01 0.160E+01 0.127E+01 0.229E-04 -.565E-04 0.929E-04
0.929E+02 0.553E+02 -.262E+00 -.950E+02 -.571E+02 -.129E+01 0.208E+01 0.179E+01 0.154E+01 -.304E-03 -.126E-03 -.403E-03
0.123E+03 0.231E+02 -.215E+02 -.123E+03 -.259E+02 0.232E+02 0.135E+00 0.285E+01 -.165E+01 -.213E-04 0.286E-05 0.536E-04
-.431E+01 -.159E+03 0.257E+02 0.581E+01 0.162E+03 -.272E+02 -.161E+01 -.247E+01 0.150E+01 0.104E-03 0.201E-03 0.111E-03
-.288E+02 0.113E+03 0.765E+02 0.300E+02 -.112E+03 -.781E+02 -.110E+01 -.197E+01 0.161E+01 -.121E-03 -.587E-03 0.789E-05
0.312E+02 0.166E+03 -.838E+02 -.315E+02 -.168E+03 0.850E+02 0.115E+00 0.194E+01 -.106E+01 -.375E-03 0.138E-04 0.639E-03
-.635E+02 -.564E+02 -.343E+02 0.620E+02 0.599E+02 0.373E+02 0.339E+01 -.350E+01 -.393E+01 0.711E-04 0.254E-03 -.136E-03
-.487E+02 -.947E+02 -.546E+02 0.468E+02 0.943E+02 0.572E+02 0.194E+01 0.470E+00 -.275E+01 0.103E-04 -.513E-04 -.827E-05
-.224E+03 0.106E+03 0.528E+02 0.226E+03 -.108E+03 -.542E+02 -.193E+01 0.236E+01 0.149E+01 0.230E-03 -.338E-03 0.138E-03
0.423E+02 0.111E+03 0.942E+02 -.441E+02 -.112E+03 -.960E+02 0.178E+01 0.761E+00 0.185E+01 -.171E-03 0.154E-03 0.146E-03
0.566E+02 0.123E+03 -.109E+03 -.581E+02 -.123E+03 0.111E+03 0.178E+01 0.255E-01 -.146E+01 0.494E-03 0.554E-04 0.833E-03
-.731E+02 -.652E+02 0.264E+03 0.109E+03 0.626E+02 -.274E+03 -.360E+02 0.261E+01 0.104E+02 0.103E-03 -.952E-04 -.959E-04
0.933E+02 -.559E+02 -.104E+03 -.100E+03 0.533E+02 0.122E+03 0.682E+01 0.262E+01 -.177E+02 0.100E-03 -.787E-04 -.733E-04
0.742E+02 -.111E+03 0.244E+03 -.403E+02 0.103E+03 -.242E+03 -.338E+02 0.869E+01 -.174E+01 0.162E-04 -.119E-03 -.105E-05
0.243E+03 -.228E+03 -.517E+02 -.227E+03 0.262E+03 0.431E+02 -.159E+02 -.332E+02 0.862E+01 0.194E-04 -.388E-04 0.100E-03
-.537E+02 0.111E+02 0.307E+03 0.391E+02 -.399E+02 -.325E+03 0.145E+02 0.290E+02 0.186E+02 0.225E-03 -.382E-04 -.243E-03
-.236E+03 0.501E+02 -.798E+02 0.241E+03 -.489E+02 0.942E+02 -.503E+01 -.130E+01 -.144E+02 0.141E-03 -.285E-03 0.662E-04
-.945E+02 -.126E+03 0.255E+03 0.838E+02 0.934E+02 -.260E+03 0.107E+02 0.326E+02 0.549E+01 0.587E-04 -.125E-03 -.115E-03
-.318E+03 -.176E+03 -.269E+02 0.344E+03 0.162E+03 0.354E+01 -.264E+02 0.139E+02 0.234E+02 -.440E-04 -.140E-03 0.384E-04
0.228E+02 0.546E+02 -.164E+02 -.232E+02 -.554E+02 0.178E+02 -.199E+00 0.724E+00 -.132E+01 -.471E-03 -.255E-03 0.419E-03
0.108E+03 0.423E+02 -.210E+03 -.107E+03 -.576E+02 0.213E+03 -.112E+01 0.153E+02 -.310E+01 -.759E-04 -.227E-03 0.229E-03
0.552E+02 -.133E+03 0.966E+02 -.704E+02 0.138E+03 -.104E+03 0.176E+02 -.156E+01 0.835E+01 0.352E-03 -.132E-03 0.245E-03
-.622E+02 0.142E+03 0.240E+01 0.612E+02 -.143E+03 -.222E+01 0.906E+00 0.816E+00 -.421E+00 0.126E-03 0.108E-04 0.569E-03
-.829E+02 0.851E+02 -.218E+03 0.695E+02 -.904E+02 0.223E+03 0.132E+02 0.531E+01 -.565E+01 -.182E-03 -.145E-03 0.319E-03
-.810E+02 0.190E+03 0.104E+03 0.672E+02 -.191E+03 -.110E+03 0.138E+02 0.124E+01 0.598E+01 0.670E-04 0.160E-03 0.197E-03
0.457E+02 0.278E+02 -.719E+02 -.474E+02 -.305E+02 0.762E+02 0.162E+01 0.270E+01 -.421E+01 -.124E-04 0.617E-06 0.156E-04
0.110E+02 -.738E+02 -.428E+02 -.988E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 -.243E-04 -.160E-04 0.126E-04
0.474E+02 -.463E+02 0.778E+02 -.535E+02 0.497E+02 -.818E+02 0.616E+01 -.335E+01 0.395E+01 0.934E-04 -.583E-04 0.361E-04
0.285E+02 0.635E+02 -.495E+02 -.292E+02 -.658E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.815E-05 -.185E-04 0.160E-05
-.340E+02 0.604E+02 0.342E+02 0.387E+02 -.623E+02 -.362E+02 -.466E+01 0.189E+01 0.196E+01 -.106E-04 -.213E-04 0.521E-05
0.512E+02 0.585E+02 0.413E+02 -.550E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.188E-04 -.941E-05 0.619E-05
0.732E+02 0.143E+02 0.469E+02 -.771E+02 -.138E+02 -.506E+02 0.389E+01 -.551E+00 0.367E+01 0.363E-05 0.121E-05 -.171E-05
0.581E+02 0.406E+02 -.475E+02 -.604E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.280E-06 0.806E-05 0.149E-04
0.446E+01 0.677E+02 0.278E+02 -.121E+01 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.483E-05 0.200E-05 -.299E-05
0.658E+02 -.602E+02 0.935E+02 -.704E+02 0.642E+02 -.992E+02 0.459E+01 -.401E+01 0.568E+01 0.797E-06 -.139E-04 -.120E-04
0.115E+03 0.246E+00 -.451E+02 -.122E+03 -.213E+01 0.485E+02 0.737E+01 0.187E+01 -.338E+01 0.309E-04 0.240E-05 0.899E-05
-.707E+01 -.349E+02 0.504E+02 0.807E+01 0.358E+02 -.533E+02 -.105E+01 -.894E+00 0.288E+01 -.570E-04 0.862E-05 -.324E-04
0.124E+02 -.635E+02 -.282E+02 -.124E+02 0.659E+02 0.300E+02 0.740E-01 -.243E+01 -.187E+01 -.274E-04 0.473E-05 0.542E-04
-.443E+01 0.398E+02 -.987E+01 0.582E+01 -.416E+02 0.113E+02 -.149E+01 0.198E+01 -.161E+01 0.957E-05 -.901E-04 0.601E-04
-.210E+01 0.243E+02 0.609E+02 0.228E+01 -.255E+02 -.646E+02 -.294E+00 0.653E+00 0.316E+01 -.204E-04 -.841E-04 -.700E-04
0.292E+02 0.608E+02 -.248E+01 -.311E+02 -.629E+02 0.125E+01 0.194E+01 0.205E+01 0.123E+01 -.391E-05 0.531E-05 0.694E-04
-.123E+02 0.451E+02 -.348E+02 0.147E+02 -.466E+02 0.360E+02 -.245E+01 0.146E+01 -.124E+01 -.686E-04 0.844E-05 0.454E-04
0.884E+02 -.189E+02 -.272E+02 -.951E+02 0.212E+02 0.261E+02 0.674E+01 -.223E+01 0.111E+01 0.274E-03 -.112E-03 0.906E-04
-.166E+02 -.431E+02 -.805E+02 0.199E+02 0.473E+02 0.853E+02 -.338E+01 -.420E+01 -.474E+01 -.155E-03 -.187E-03 -.170E-03
-.338E+02 -.359E+02 0.627E+02 0.369E+02 0.370E+02 -.654E+02 -.486E+01 -.185E+01 0.301E+01 0.267E-03 0.929E-04 -.163E-03
0.141E+02 -.541E+02 -.553E+02 -.144E+02 0.557E+02 0.582E+02 -.114E+01 -.263E+01 -.491E+01 0.454E-04 0.136E-03 0.289E-03
-.238E+02 -.122E+02 -.866E+02 0.232E+02 0.123E+02 0.917E+02 0.595E+00 -.998E-01 -.519E+01 0.609E-05 0.328E-05 0.331E-04
-.972E+02 0.154E+02 -.763E+01 0.102E+03 -.172E+02 0.677E+01 -.495E+01 0.187E+01 0.849E+00 0.619E-05 -.164E-05 0.252E-05
-.391E+02 -.633E+02 0.761E+02 0.419E+02 0.697E+02 -.787E+02 -.297E+01 -.666E+01 0.280E+01 -.885E-06 -.553E-04 -.120E-04
0.148E+02 -.549E+01 -.884E+02 -.155E+02 0.390E+01 0.964E+02 0.103E+01 0.150E+01 -.597E+01 0.149E-04 -.146E-04 0.117E-03
0.224E+02 0.244E+02 -.371E+01 -.240E+02 -.273E+02 0.230E+01 0.255E+01 0.358E+01 0.205E+01 0.894E-04 -.333E-04 0.862E-04
0.383E+02 -.699E+02 -.981E+01 -.398E+02 0.729E+02 0.920E+01 0.238E+01 -.388E+01 0.108E+01 0.224E-04 0.650E-04 0.515E-04
0.101E+02 -.832E+02 0.142E+02 -.103E+02 0.881E+02 -.163E+02 0.170E+00 -.494E+01 0.214E+01 0.980E-06 -.398E-04 0.253E-04
0.292E+01 -.371E+02 -.737E+02 -.269E+01 0.376E+02 0.791E+02 -.230E+00 -.552E+00 -.532E+01 0.154E-05 -.144E-04 0.288E-04
0.609E+02 -.176E+02 -.367E-01 -.656E+02 0.153E+02 -.106E+01 0.473E+01 0.232E+01 0.110E+01 0.205E-04 0.362E-05 0.234E-04
-.370E+02 -.899E+02 0.872E+02 0.390E+02 0.961E+02 -.922E+02 -.205E+01 -.627E+01 0.502E+01 -.239E-05 -.453E-04 -.145E-04
-.388E+02 -.909E+02 -.710E+02 0.392E+02 0.970E+02 0.767E+02 -.345E+00 -.605E+01 -.569E+01 -.484E-05 -.206E-04 0.265E-04
-.498E+02 0.158E+02 0.524E+02 0.505E+02 -.159E+02 -.554E+02 -.731E+00 0.159E+00 0.299E+01 0.384E-04 0.199E-05 0.332E-05
-.744E+02 0.262E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.243E+01 0.843E+00 -.171E+01 -.958E-05 -.333E-04 0.596E-04
0.351E+02 0.484E+02 0.189E+01 -.378E+02 -.497E+02 -.897E+00 0.264E+01 0.133E+01 -.987E+00 -.395E-04 -.593E-05 0.424E-04
0.423E+01 0.385E+01 0.556E+02 -.476E+01 -.209E+01 -.580E+02 0.542E+00 -.178E+01 0.247E+01 -.459E-05 0.205E-04 -.506E-05
0.292E+02 0.582E+00 -.336E+02 -.316E+02 0.152E+01 0.339E+02 0.235E+01 -.204E+01 -.219E+00 0.922E-04 -.548E-04 0.114E-03
0.152E+02 0.607E+02 -.264E+02 -.163E+02 -.636E+02 0.268E+02 0.109E+01 0.287E+01 -.414E+00 0.635E-04 0.648E-04 0.655E-04
-.315E+02 -.571E+02 -.570E+02 0.327E+02 0.639E+02 0.587E+02 -.128E+01 -.686E+01 -.167E+01 -.858E-04 -.431E-03 -.676E-04
-.783E+02 0.584E+02 -.459E+02 0.840E+02 -.626E+02 0.474E+02 -.567E+01 0.417E+01 -.148E+01 -.350E-03 0.246E-03 -.799E-04
-.721E+02 0.127E+02 0.656E+02 0.772E+02 -.112E+02 -.703E+02 -.515E+01 -.153E+01 0.478E+01 0.134E-03 0.662E-04 -.825E-04
-.367E+02 0.846E+02 -.325E+02 0.387E+02 -.900E+02 0.368E+02 -.195E+01 0.539E+01 -.431E+01 0.498E-04 -.874E-04 0.135E-03
-----------------------------------------------------------------------------------------------
0.366E+02 -.550E+02 -.306E+02 -.227E-12 0.142E-12 -.142E-12 -.366E+02 0.550E+02 0.306E+02 0.958E-03 -.266E-02 0.424E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.70572 10.50668 5.09614 0.018098 -0.007190 -0.015410
8.26542 7.90315 4.36307 0.013503 0.002747 0.013316
4.35914 9.08193 3.61471 0.010840 -0.003501 0.002079
19.10842 12.81024 7.09028 0.315880 0.203505 0.099768
16.37978 11.70054 7.22728 -2.937472 0.358198 -1.803262
17.60124 15.55273 7.09174 0.005023 -0.053794 0.018326
8.32580 9.76741 4.46935 -0.035746 0.001338 -0.014921
5.30556 10.67651 3.88098 0.003984 -0.008409 0.004417
11.07132 10.74767 5.60772 -0.105509 0.147061 -0.019235
13.68993 9.43506 5.58636 0.065033 -1.078249 0.009352
11.49947 8.41061 7.47365 -0.105873 -0.152374 0.198327
17.93406 11.54514 6.40116 1.915698 -0.015075 -0.874213
19.03036 14.54075 6.42355 0.003210 0.045850 -0.109619
18.82367 8.48036 6.31985 0.031892 0.002749 0.070055
16.87902 6.44744 5.26465 -0.013031 0.164807 0.062907
16.71802 7.37031 8.18327 0.290084 -0.011176 0.355176
8.70234 10.42955 3.00171 0.009308 -0.023903 0.006094
9.52255 10.17402 5.53361 0.036620 0.011045 0.026250
6.04042 11.19410 2.46722 0.015629 0.001574 0.019094
4.24481 11.89838 4.28471 0.014829 0.004599 -0.004433
17.83516 11.69619 4.73230 -0.122845 0.176978 0.556401
18.50436 10.03903 6.73748 0.035117 -0.051896 -0.028974
18.89957 14.32649 4.76288 0.017505 0.001487 0.041668
20.45617 15.37064 6.65616 0.018528 0.022804 0.001004
12.10842 9.49040 6.24152 -0.619815 -0.118891 0.091177
10.62570 9.16530 8.75656 0.006698 -0.002373 -0.030611
14.17870 11.04508 5.56021 2.392223 3.223092 1.070895
17.46585 7.43845 6.59937 -0.036703 -0.084673 -0.240659
17.78522 7.74600 9.49504 -0.170136 -0.035494 -0.173241
17.92795 5.19950 4.70613 0.057948 -0.060917 -0.032660
6.35825 9.93418 5.97318 -0.004348 -0.002388 0.003117
6.94153 11.52285 5.45876 0.001978 0.010095 -0.000026
7.93640 10.83072 2.54079 -0.015990 0.007771 -0.012332
8.11098 7.44373 5.35109 -0.001671 -0.002826 -0.002832
9.21727 7.52274 3.96186 -0.003840 -0.004688 0.001787
7.46236 7.56091 3.69303 -0.006331 0.001022 -0.004982
3.56384 9.20560 2.86405 -0.006436 0.002331 -0.005703
3.89346 8.72684 4.54775 -0.000629 0.004781 -0.003639
5.03180 8.28589 3.26061 -0.006894 0.001234 0.000935
5.48594 11.65473 1.81879 -0.020839 0.016657 -0.018885
3.39388 11.65186 4.67602 -0.022647 -0.014873 0.013978
11.55818 11.15045 4.26174 -0.043952 -0.031257 -0.021970
11.03426 11.92750 6.52543 0.018993 -0.048939 -0.017851
14.46185 8.42500 6.40476 -0.103794 0.216381 -0.190673
13.81002 9.10755 4.16639 -0.110619 -0.457452 -0.558367
10.55423 7.42463 6.87345 0.007776 0.001016 0.002836
12.68382 7.72299 8.06551 -0.018859 0.015091 -0.022352
9.67656 9.49390 8.59333 0.005336 -0.004231 -0.002411
11.10522 9.77222 9.41753 -0.002151 0.004978 0.004155
15.05995 11.35378 5.02418 -1.724595 -0.787549 0.312874
14.39845 11.52706 6.51547 -1.377732 -1.050172 -2.047368
18.97390 12.83963 8.18795 0.021294 -0.016547 -0.092804
20.12531 12.43651 6.90722 0.239069 0.047322 -0.007475
18.21500 12.54738 4.40368 -0.154045 -0.216475 0.128236
16.22957 11.46535 8.23489 0.310609 -0.084337 2.039258
15.77469 10.87128 6.72818 1.006199 0.640336 0.639745
15.79067 12.65099 6.95810 0.909140 -0.907995 0.468422
17.57842 16.56074 6.65121 0.006410 0.011105 -0.010606
17.66284 15.66219 8.18623 -0.002130 0.005494 -0.005719
16.63888 15.06878 6.86434 0.010392 0.015851 0.003359
19.14032 15.07590 4.19467 -0.005849 -0.017909 0.010917
20.46742 16.07112 7.32557 0.000911 0.010375 0.002140
19.17020 8.37961 4.86987 -0.006283 0.000351 -0.013223
19.99953 8.07341 7.14360 -0.003758 0.016720 -0.013450
15.62485 5.81259 5.75833 -0.001622 -0.014113 0.006215
16.63230 7.31073 4.07205 0.008618 -0.023311 0.041573
15.61435 8.35707 8.29148 -0.043661 0.062714 0.078172
16.20789 5.98228 8.36737 -0.022920 -0.019358 -0.011400
17.97734 8.71928 9.72035 0.014355 -0.034618 -0.000319
18.59360 7.16248 9.69335 0.029133 0.005152 0.011911
18.66662 5.42018 4.04240 -0.007151 0.001384 -0.004703
18.21422 4.44374 5.32391 -0.001984 -0.019039 0.000391
-----------------------------------------------------------------------------------
total drift: -0.007104 -0.008487 -0.022373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.2186064746 eV
energy without entropy= -382.2688294009 energy(sigma->0) = -382.23534745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.674 1.503 0.013 2.190
5 0.682 1.535 0.017 2.235
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.959 0.265 1.902
10 0.687 1.025 0.264 1.976
11 0.679 0.984 0.237 1.901
12 0.670 0.989 0.353 2.012
13 0.672 0.958 0.317 1.948
14 0.674 0.966 0.275 1.914
15 0.679 0.979 0.235 1.893
16 0.680 0.980 0.236 1.897
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 4.200
21 1.244 2.934 0.010 4.188
22 1.234 2.979 0.004 4.218
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.975 2.210 0.006 3.191
26 0.963 2.235 0.014 3.212
27 0.982 2.176 0.013 3.171
28 0.975 2.196 0.006 3.176
29 0.961 2.236 0.014 3.211
30 0.964 2.236 0.014 3.213
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 0.150 0.001 0.000 0.150
45 0.156 0.001 0.000 0.156
46 0.152 0.001 0.000 0.153
47 0.151 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 0.147 0.003 0.000 0.151
51 0.145 0.003 0.000 0.149
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.146 0.006 0.000 0.152
55 0.172 0.003 0.000 0.175
56 0.154 0.002 0.000 0.156
57 0.153 0.002 0.000 0.155
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 0.153 0.001 0.000 0.154
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 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.07 92.01
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 719.413
User time (sec): 639.583
System time (sec): 79.830
Elapsed time (sec): 719.582
Maximum memory used (kb): 1305164.
Average memory used (kb): N/A
Minor page faults: 392885
Major page faults: 0
Voluntary context switches: 13196