iterations/neb0_image06_iter32_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:50:56
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.268 0.396 0.279- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.138 0.455 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.646 0.640 0.485- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.551 0.582 0.493- 57 1.10 56 1.10 55 1.10 12 1.85
6 0.594 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.358- 45 1.49 44 1.51 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.607 0.576 0.440- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.642 0.726 0.440- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.570 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.77
17 0.282 0.522 0.187- 33 0.98 7 1.65
18 0.310 0.510 0.356- 9 1.65 7 1.65
19 0.194 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.330- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.64
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.768 0.456- 62 0.97 13 1.66
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.572- 49 1.02 48 1.02 11 1.72
27 0.467 0.556 0.359- 51 1.02 50 1.03 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.77
29 0.601 0.386 0.645- 69 1.02 70 1.02 16 1.72
30 0.605 0.258 0.326- 72 1.02 71 1.02 15 1.73
31 0.204 0.498 0.386- 1 1.10
32 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 17 0.98
34 0.263 0.373 0.344- 2 1.10
35 0.300 0.377 0.252- 2 1.10
36 0.241 0.380 0.234- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.291- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.109- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.272- 9 1.49
43 0.360 0.598 0.423- 9 1.49
44 0.474 0.424 0.413- 10 1.51
45 0.452 0.454 0.263- 10 1.49
46 0.344 0.372 0.446- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.568 0.320- 27 1.03
51 0.471 0.578 0.420- 27 1.02
52 0.641 0.641 0.558- 4 1.10
53 0.680 0.621 0.473- 4 1.10
54 0.615 0.626 0.306- 21 0.98
55 0.551 0.574 0.566- 5 1.10
56 0.532 0.542 0.462- 5 1.10
57 0.535 0.630 0.478- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.558- 6 1.10
60 0.562 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.337- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.570- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.627 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.367- 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)
0.215848790 0.526735030 0.327103130
0.267842090 0.396491800 0.278581610
0.137600920 0.455492980 0.228402940
0.645881170 0.639747220 0.485448990
0.551009860 0.582276040 0.493110890
0.594412770 0.776149830 0.485171720
0.269685350 0.489665300 0.285255320
0.169155700 0.535184190 0.246215640
0.361025710 0.539126450 0.361343360
0.448811710 0.473816400 0.358403260
0.375359600 0.421607140 0.486416570
0.606588680 0.575917380 0.439595970
0.642240010 0.726058140 0.440311050
0.635310800 0.422409920 0.434115120
0.570366270 0.321175510 0.363733130
0.565096840 0.367158960 0.558734340
0.282283780 0.522373480 0.187203110
0.309529130 0.510454060 0.356345080
0.193648400 0.561365700 0.152086900
0.133721690 0.596091610 0.273477200
0.601678130 0.583987610 0.329910840
0.625364990 0.500447940 0.461653360
0.638054870 0.714796080 0.329931450
0.689654230 0.767598380 0.456062340
0.395312910 0.475530080 0.402747950
0.346327400 0.459563430 0.571759080
0.466719690 0.556085260 0.359253500
0.589822050 0.370384850 0.451967940
0.600528390 0.385873550 0.645150760
0.605221980 0.258376710 0.325926400
0.204240360 0.498165610 0.385613780
0.223730860 0.577580900 0.351182420
0.256863030 0.542955290 0.156726200
0.262642210 0.373444620 0.344360570
0.299539260 0.377433020 0.251784980
0.241046960 0.379536650 0.233827610
0.111059130 0.461765330 0.178401240
0.122039710 0.437864250 0.290642490
0.159931160 0.415571140 0.204848630
0.175090000 0.584213260 0.108831380
0.105380610 0.583698790 0.299457670
0.377481160 0.558960840 0.271529000
0.360164970 0.597884280 0.422757860
0.474424530 0.423860840 0.413489510
0.451858810 0.454129320 0.262759000
0.343964800 0.372333570 0.445887660
0.415113780 0.387593420 0.525157430
0.314745820 0.476186500 0.560387740
0.362330800 0.490194590 0.615434420
0.493758030 0.567579330 0.319947980
0.470515980 0.577617200 0.420283650
0.640557270 0.640637410 0.558202400
0.679998820 0.621299670 0.473301080
0.614512020 0.625519950 0.306310150
0.550808630 0.573821680 0.565627310
0.532067180 0.541512880 0.461805690
0.534771580 0.630119510 0.478290830
0.593660570 0.826609480 0.455807600
0.596507320 0.781740020 0.558108740
0.562278480 0.752133150 0.470127380
0.645748240 0.752330070 0.291910920
0.689938630 0.802434980 0.501022840
0.646699290 0.417582630 0.337057700
0.674513400 0.402241290 0.488827780
0.528543130 0.289257490 0.396517040
0.562141580 0.364187300 0.284007990
0.528008240 0.416427240 0.565610960
0.547966740 0.297577670 0.570363980
0.606835390 0.434509970 0.660592310
0.627478880 0.356705070 0.658771670
0.629853400 0.269546980 0.281802120
0.614763230 0.220598790 0.367011400
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)
0.21584879 0.52673503 0.32710313
0.26784209 0.39649180 0.27858161
0.13760092 0.45549298 0.22840294
0.64588117 0.63974722 0.48544899
0.55100986 0.58227604 0.49311089
0.59441277 0.77614983 0.48517172
0.26968535 0.48966530 0.28525532
0.16915570 0.53518419 0.24621564
0.36102571 0.53912645 0.36134336
0.44881171 0.47381640 0.35840326
0.37535960 0.42160714 0.48641657
0.60658868 0.57591738 0.43959597
0.64224001 0.72605814 0.44031105
0.63531080 0.42240992 0.43411512
0.57036627 0.32117551 0.36373313
0.56509684 0.36715896 0.55873434
0.28228378 0.52237348 0.18720311
0.30952913 0.51045406 0.35634508
0.19364840 0.56136570 0.15208690
0.13372169 0.59609161 0.27347720
0.60167813 0.58398761 0.32991084
0.62536499 0.50044794 0.46165336
0.63805487 0.71479608 0.32993145
0.68965423 0.76759838 0.45606234
0.39531291 0.47553008 0.40274795
0.34632740 0.45956343 0.57175908
0.46671969 0.55608526 0.35925350
0.58982205 0.37038485 0.45196794
0.60052839 0.38587355 0.64515076
0.60522198 0.25837671 0.32592640
0.20424036 0.49816561 0.38561378
0.22373086 0.57758090 0.35118242
0.25686303 0.54295529 0.15672620
0.26264221 0.37344462 0.34436057
0.29953926 0.37743302 0.25178498
0.24104696 0.37953665 0.23382761
0.11105913 0.46176533 0.17840124
0.12203971 0.43786425 0.29064249
0.15993116 0.41557114 0.20484863
0.17509000 0.58421326 0.10883138
0.10538061 0.58369879 0.29945767
0.37748116 0.55896084 0.27152900
0.36016497 0.59788428 0.42275786
0.47442453 0.42386084 0.41348951
0.45185881 0.45412932 0.26275900
0.34396480 0.37233357 0.44588766
0.41511378 0.38759342 0.52515743
0.31474582 0.47618650 0.56038774
0.36233080 0.49019459 0.61543442
0.49375803 0.56757933 0.31994798
0.47051598 0.57761720 0.42028365
0.64055727 0.64063741 0.55820240
0.67999882 0.62129967 0.47330108
0.61451202 0.62551995 0.30631015
0.55080863 0.57382168 0.56562731
0.53206718 0.54151288 0.46180569
0.53477158 0.63011951 0.47829083
0.59366057 0.82660948 0.45580760
0.59650732 0.78174002 0.55810874
0.56227848 0.75213315 0.47012738
0.64574824 0.75233007 0.29191092
0.68993863 0.80243498 0.50102284
0.64669929 0.41758263 0.33705770
0.67451340 0.40224129 0.48882778
0.52854313 0.28925749 0.39651704
0.56214158 0.36418730 0.28400799
0.52800824 0.41642724 0.56561096
0.54796674 0.29757767 0.57036398
0.60683539 0.43450997 0.66059231
0.62747888 0.35670507 0.65877167
0.62985340 0.26954698 0.28180212
0.61476323 0.22059879 0.36701140
position of ions in cartesian coordinates (Angst):
6.47546370 10.53470060 4.90654695
8.03526270 7.92983600 4.17872415
4.12802760 9.10985960 3.42604410
19.37643510 12.79494440 7.28173485
16.53029580 11.64552080 7.39666335
17.83238310 15.52299660 7.27757580
8.09056050 9.79330600 4.27882980
5.07467100 10.70368380 3.69323460
10.83077130 10.78252900 5.42015040
13.46435130 9.47632800 5.37604890
11.26078800 8.43214280 7.29624855
18.19766040 11.51834760 6.59393955
19.26720030 14.52116280 6.60466575
19.05932400 8.44819840 6.51172680
17.11098810 6.42351020 5.45599695
16.95290520 7.34317920 8.38101510
8.46851340 10.44746960 2.80804665
9.28587390 10.20908120 5.34517620
5.80945200 11.22731400 2.28130350
4.01165070 11.92183220 4.10215800
18.05034390 11.67975220 4.94866260
18.76094970 10.00895880 6.92480040
19.14164610 14.29592160 4.94897175
20.68962690 15.35196760 6.84093510
11.85938730 9.51060160 6.04121925
10.38982200 9.19126860 8.57638620
14.00159070 11.12170520 5.38880250
17.69466150 7.40769700 6.77951910
18.01585170 7.71747100 9.67726140
18.15665940 5.16753420 4.88889600
6.12721080 9.96331220 5.78420670
6.71192580 11.55161800 5.26773630
7.70589090 10.85910580 2.35089300
7.87926630 7.46889240 5.16540855
8.98617780 7.54866040 3.77677470
7.23140880 7.59073300 3.50741415
3.33177390 9.23530660 2.67601860
3.66119130 8.75728500 4.35963735
4.79793480 8.31142280 3.07272945
5.25270000 11.68426520 1.63247070
3.16141830 11.67397580 4.49186505
11.32443480 11.17921680 4.07293500
10.80494910 11.95768560 6.34136790
14.23273590 8.47721680 6.20234265
13.55576430 9.08258640 3.94138500
10.31894400 7.44667140 6.68831490
12.45341340 7.75186840 7.87736145
9.44237460 9.52373000 8.40581610
10.86992400 9.80389180 9.23151630
14.81274090 11.35158660 4.79921970
14.11547940 11.55234400 6.30425475
19.21671810 12.81274820 8.37303600
20.39996460 12.42599340 7.09951620
18.43536060 12.51039900 4.59465225
16.52425890 11.47643360 8.48440965
15.96201540 10.83025760 6.92708535
16.04314740 12.60239020 7.17436245
17.80981710 16.53218960 6.83711400
17.89521960 15.63480040 8.37163110
16.86835440 15.04266300 7.05191070
19.37244720 15.04660140 4.37866380
20.69815890 16.04869960 7.51534260
19.40097870 8.35165260 5.05586550
20.23540200 8.04482580 7.33241670
15.85629390 5.78514980 5.94775560
16.86424740 7.28374600 4.26011985
15.84024720 8.32854480 8.48416440
16.43900220 5.95155340 8.55545970
18.20506170 8.69019940 9.90888465
18.82436640 7.13410140 9.88157505
18.89560200 5.39093960 4.22703180
18.44289690 4.41197580 5.50517100
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2394
Maximum index for augmentation-charges 1425 (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) : 0.1449941E+04 (-0.4422245E+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 = 14838.00050815
-Hartree energ DENC = -20354.79506355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14292908
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00893049
eigenvalues EBANDS = -1103.26604514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.94121123 eV
energy without entropy = 1449.93228073 energy(sigma->0) = 1449.93823440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218716E+04 (-0.1142587E+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 = 14838.00050815
-Hartree energ DENC = -20354.79506355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14292908
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05750885
eigenvalues EBANDS = -2322.03016138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.22567333 eV
energy without entropy = 231.16816449 energy(sigma->0) = 231.20650372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5964364E+03 (-0.5931486E+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 = 14838.00050815
-Hartree energ DENC = -20354.79506355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14292908
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02540941
eigenvalues EBANDS = -2918.43449233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.21075706 eV
energy without entropy = -365.23616646 energy(sigma->0) = -365.21922686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6800268E+02 (-0.6776388E+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 = 14838.00050815
-Hartree energ DENC = -20354.79506355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14292908
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03959174
eigenvalues EBANDS = -2986.45135484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21343723 eV
energy without entropy = -433.25302897 energy(sigma->0) = -433.22663448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1510821E+01 (-0.1508000E+01)
number of electron 183.9999933 magnetization
augmentation part 8.2832016 magnetization
Broyden mixing:
rms(total) = 0.42636E+01 rms(broyden)= 0.42612E+01
rms(prec ) = 0.44234E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -20354.79506355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14292908
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04001121
eigenvalues EBANDS = -2987.96259557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.72425849 eV
energy without entropy = -434.76426970 energy(sigma->0) = -434.73759556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581424E+02 (-0.1483978E+02)
number of electron 183.9999942 magnetization
augmentation part 6.3843793 magnetization
Broyden mixing:
rms(total) = 0.20811E+01 rms(broyden)= 0.20803E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -20783.00441183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39845459
PAW double counting = 10131.63783871 -9986.14861278
entropy T*S EENTRO = 0.03922908
eigenvalues EBANDS = -2534.07473256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91002105 eV
energy without entropy = -388.94925013 energy(sigma->0) = -388.92309741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3434086E+01 (-0.1316205E+01)
number of electron 183.9999944 magnetization
augmentation part 6.0969904 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -20925.20585289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54397920
PAW double counting = 15031.82746497 -14887.05294304
entropy T*S EENTRO = 0.01700554
eigenvalues EBANDS = -2395.84780213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.47593460 eV
energy without entropy = -385.49294014 energy(sigma->0) = -385.48160311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477387E+01 (-0.1802871E+00)
number of electron 183.9999944 magnetization
augmentation part 6.1892665 magnetization
Broyden mixing:
rms(total) = 0.42813E+00 rms(broyden)= 0.42808E+00
rms(prec ) = 0.44760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.2724 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -20999.41752455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54376076
PAW double counting = 17274.81924657 -17130.26150570
entropy T*S EENTRO = 0.04903489
eigenvalues EBANDS = -2323.97377304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99854732 eV
energy without entropy = -384.04758222 energy(sigma->0) = -384.01489229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5331747E+00 (-0.1236297E+00)
number of electron 183.9999944 magnetization
augmentation part 6.1658655 magnetization
Broyden mixing:
rms(total) = 0.10392E+00 rms(broyden)= 0.10379E+00
rms(prec ) = 0.12405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.3233 1.0566 1.0566 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21083.07603244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.65559897
PAW double counting = 18949.80983239 -18805.55167503
entropy T*S EENTRO = 0.02924196
eigenvalues EBANDS = -2243.57455224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46537265 eV
energy without entropy = -383.49461460 energy(sigma->0) = -383.47511997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6552894E-01 (-0.1081968E-01)
number of electron 183.9999944 magnetization
augmentation part 6.1543245 magnetization
Broyden mixing:
rms(total) = 0.85632E-01 rms(broyden)= 0.85601E-01
rms(prec ) = 0.10237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
2.2755 1.2479 0.9147 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21102.77468505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21865902
PAW double counting = 19042.73245661 -18898.45427232
entropy T*S EENTRO = 0.03895806
eigenvalues EBANDS = -2224.40317379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39984371 eV
energy without entropy = -383.43880177 energy(sigma->0) = -383.41282973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3660550E-01 (-0.1021656E-01)
number of electron 183.9999944 magnetization
augmentation part 6.1507123 magnetization
Broyden mixing:
rms(total) = 0.67981E-01 rms(broyden)= 0.67881E-01
rms(prec ) = 0.82925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
2.1475 1.7589 1.0636 1.0636 0.7381 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21117.39689627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44024516
PAW double counting = 19027.21324497 -18882.87199980
entropy T*S EENTRO = 0.04623195
eigenvalues EBANDS = -2210.03627797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36323821 eV
energy without entropy = -383.40947016 energy(sigma->0) = -383.37864886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2222449E-01 (-0.2144765E-02)
number of electron 183.9999944 magnetization
augmentation part 6.1512382 magnetization
Broyden mixing:
rms(total) = 0.35985E-01 rms(broyden)= 0.35930E-01
rms(prec ) = 0.51086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
2.3141 2.3141 1.1017 1.1017 0.8317 0.7043 0.7043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21131.49809042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67754456
PAW double counting = 19015.41732717 -18871.03478223
entropy T*S EENTRO = 0.04847029
eigenvalues EBANDS = -2196.19369683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34101371 eV
energy without entropy = -383.38948401 energy(sigma->0) = -383.35717048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1150820E-01 (-0.3794229E-02)
number of electron 183.9999944 magnetization
augmentation part 6.1469893 magnetization
Broyden mixing:
rms(total) = 0.56999E-01 rms(broyden)= 0.56909E-01
rms(prec ) = 0.67027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
2.3833 2.3833 1.0812 1.0812 0.9379 0.9379 0.6767 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21149.01892633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97481366
PAW double counting = 19010.53446087 -18866.11641745
entropy T*S EENTRO = 0.05209633
eigenvalues EBANDS = -2178.99774635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32950551 eV
energy without entropy = -383.38160184 energy(sigma->0) = -383.34687096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.4672586E-04 (-0.8782975E-02)
number of electron 183.9999944 magnetization
augmentation part 6.1472574 magnetization
Broyden mixing:
rms(total) = 0.47237E-01 rms(broyden)= 0.46978E-01
rms(prec ) = 0.57268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
2.6407 2.6407 1.1344 1.1344 0.9239 0.9239 0.9117 0.5516 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21155.70450049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05582303
PAW double counting = 18996.55309940 -18852.12611043
entropy T*S EENTRO = 0.05448203
eigenvalues EBANDS = -2172.40446608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32945878 eV
energy without entropy = -383.38394082 energy(sigma->0) = -383.34761946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1427124E-02 (-0.2879801E-02)
number of electron 183.9999944 magnetization
augmentation part 6.1459420 magnetization
Broyden mixing:
rms(total) = 0.28722E-01 rms(broyden)= 0.28581E-01
rms(prec ) = 0.34637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.8841 2.5855 1.1416 1.1416 0.9937 0.8737 0.8737 0.5901 0.5292 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21166.18741181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19432175
PAW double counting = 18986.81634538 -18842.37244753
entropy T*S EENTRO = 0.04992635
eigenvalues EBANDS = -2162.07097954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32803166 eV
energy without entropy = -383.37795801 energy(sigma->0) = -383.34467378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2032094E-02 (-0.6541226E-03)
number of electron 183.9999944 magnetization
augmentation part 6.1451355 magnetization
Broyden mixing:
rms(total) = 0.26695E-01 rms(broyden)= 0.26626E-01
rms(prec ) = 0.32489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
3.3015 2.5105 0.9274 0.9274 1.1859 1.1859 1.1274 0.8811 0.6416 0.3924
0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21170.47762943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24513689
PAW double counting = 18983.13703746 -18838.68724805
entropy T*S EENTRO = 0.05095725
eigenvalues EBANDS = -2157.84053162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33006376 eV
energy without entropy = -383.38102100 energy(sigma->0) = -383.34704950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9538376E-02 (-0.1015087E-02)
number of electron 183.9999944 magnetization
augmentation part 6.1448801 magnetization
Broyden mixing:
rms(total) = 0.12094E-01 rms(broyden)= 0.12016E-01
rms(prec ) = 0.16008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
3.8521 2.5171 1.5901 0.9092 0.9092 1.2296 1.0917 1.0917 0.6730 0.6730
0.3837 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21180.05672871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32395031
PAW double counting = 18968.92673264 -18824.46897399
entropy T*S EENTRO = 0.05083949
eigenvalues EBANDS = -2148.35763561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33960213 eV
energy without entropy = -383.39044162 energy(sigma->0) = -383.35654863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8339497E-02 (-0.2492193E-03)
number of electron 183.9999944 magnetization
augmentation part 6.1445360 magnetization
Broyden mixing:
rms(total) = 0.99381E-02 rms(broyden)= 0.99298E-02
rms(prec ) = 0.12249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
4.1248 2.4771 1.7082 1.3865 0.8384 0.8384 1.0318 1.0318 0.8580 0.8580
0.7076 0.3835 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21186.29362068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36168085
PAW double counting = 18959.43200264 -18814.97036487
entropy T*S EENTRO = 0.05088292
eigenvalues EBANDS = -2142.17073624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34794163 eV
energy without entropy = -383.39882455 energy(sigma->0) = -383.36490260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6818057E-02 (-0.1175070E-03)
number of electron 183.9999944 magnetization
augmentation part 6.1447950 magnetization
Broyden mixing:
rms(total) = 0.65046E-02 rms(broyden)= 0.64963E-02
rms(prec ) = 0.84019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
4.8046 2.5536 2.3395 1.2299 1.2299 1.0785 1.0785 1.0616 0.8517 0.8517
0.6694 0.6694 0.3830 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21189.08741578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37222636
PAW double counting = 18960.63383091 -18816.17241093
entropy T*S EENTRO = 0.05111476
eigenvalues EBANDS = -2139.39431876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35475968 eV
energy without entropy = -383.40587445 energy(sigma->0) = -383.37179794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8265860E-02 (-0.7937527E-04)
number of electron 183.9999944 magnetization
augmentation part 6.1443069 magnetization
Broyden mixing:
rms(total) = 0.85251E-02 rms(broyden)= 0.85110E-02
rms(prec ) = 0.97219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
5.6981 2.6512 2.3731 1.3399 1.3399 0.8524 0.8524 1.1773 1.0211 1.0211
0.8958 0.6239 0.6239 0.3853 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21192.55838530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38217776
PAW double counting = 18961.40195684 -18816.94135850
entropy T*S EENTRO = 0.05082934
eigenvalues EBANDS = -2135.94045944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36302554 eV
energy without entropy = -383.41385489 energy(sigma->0) = -383.37996866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4530041E-02 (-0.3653200E-04)
number of electron 183.9999944 magnetization
augmentation part 6.1441941 magnetization
Broyden mixing:
rms(total) = 0.43968E-02 rms(broyden)= 0.43908E-02
rms(prec ) = 0.52041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
6.3186 2.9511 2.4239 1.3365 1.3365 1.3199 0.8910 0.8910 0.9697 0.9697
0.9524 0.9524 0.6198 0.6198 0.3846 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21194.17388530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38357623
PAW double counting = 18961.75941017 -18817.29758043
entropy T*S EENTRO = 0.05099697
eigenvalues EBANDS = -2134.33228697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36755559 eV
energy without entropy = -383.41855255 energy(sigma->0) = -383.38455458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4209337E-02 (-0.2335844E-04)
number of electron 183.9999944 magnetization
augmentation part 6.1441584 magnetization
Broyden mixing:
rms(total) = 0.24288E-02 rms(broyden)= 0.24209E-02
rms(prec ) = 0.29660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
6.7992 3.1587 2.3913 1.6101 1.6101 1.2790 0.8789 0.8789 1.0432 1.0432
0.9961 0.9961 0.8070 0.6204 0.6204 0.3847 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.04148558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37937927
PAW double counting = 18963.73734410 -18819.27539352
entropy T*S EENTRO = 0.05104182
eigenvalues EBANDS = -2133.46486476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37176492 eV
energy without entropy = -383.42280674 energy(sigma->0) = -383.38877886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3429740E-02 (-0.1767133E-04)
number of electron 183.9999944 magnetization
augmentation part 6.1441710 magnetization
Broyden mixing:
rms(total) = 0.17041E-02 rms(broyden)= 0.16970E-02
rms(prec ) = 0.20086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
7.4668 3.5998 2.2812 2.2812 1.4134 1.4134 1.1652 1.1652 1.0072 1.0072
0.8790 0.8790 0.8683 0.8683 0.6217 0.6217 0.3847 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.45828042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37377918
PAW double counting = 18964.84411116 -18820.38155567
entropy T*S EENTRO = 0.05102193
eigenvalues EBANDS = -2133.04648460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37519466 eV
energy without entropy = -383.42621660 energy(sigma->0) = -383.39220197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2063848E-02 (-0.1014915E-04)
number of electron 183.9999944 magnetization
augmentation part 6.1440977 magnetization
Broyden mixing:
rms(total) = 0.11672E-02 rms(broyden)= 0.11662E-02
rms(prec ) = 0.13440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
7.6608 3.7933 2.4355 2.4355 1.3657 1.3657 1.2749 1.2749 1.0587 1.0587
0.8686 0.8686 0.9348 0.8323 0.8323 0.6219 0.6219 0.3847 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.72360451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37057412
PAW double counting = 18965.97283467 -18821.51011030
entropy T*S EENTRO = 0.05098815
eigenvalues EBANDS = -2132.78015440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37725851 eV
energy without entropy = -383.42824666 energy(sigma->0) = -383.39425456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6425219E-03 (-0.1930018E-05)
number of electron 183.9999944 magnetization
augmentation part 6.1440418 magnetization
Broyden mixing:
rms(total) = 0.11170E-02 rms(broyden)= 0.11160E-02
rms(prec ) = 0.12777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
8.1096 4.5310 2.5981 2.5981 1.6558 1.3787 1.3787 0.8718 0.8718 1.1000
1.1000 1.0766 1.0766 0.9721 0.9721 0.8576 0.6205 0.6205 0.3847 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.75461769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36936763
PAW double counting = 18966.13389676 -18821.67121342
entropy T*S EENTRO = 0.05093919
eigenvalues EBANDS = -2132.74848726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37790103 eV
energy without entropy = -383.42884022 energy(sigma->0) = -383.39488076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6430834E-03 (-0.3630270E-05)
number of electron 183.9999944 magnetization
augmentation part 6.1440573 magnetization
Broyden mixing:
rms(total) = 0.40366E-03 rms(broyden)= 0.39998E-03
rms(prec ) = 0.47995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6494
8.1845 4.9725 2.5951 2.5951 1.4731 1.4731 1.4434 1.3046 1.3046 1.0876
1.0876 0.8715 0.8715 0.9065 0.9065 0.8187 0.8187 0.6202 0.6202 0.3847
0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.79098672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36799467
PAW double counting = 18966.33338490 -18821.87073830
entropy T*S EENTRO = 0.05097123
eigenvalues EBANDS = -2132.71138365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37854412 eV
energy without entropy = -383.42951534 energy(sigma->0) = -383.39553453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1386602E-03 (-0.2870869E-06)
number of electron 183.9999944 magnetization
augmentation part 6.1440319 magnetization
Broyden mixing:
rms(total) = 0.33620E-03 rms(broyden)= 0.33570E-03
rms(prec ) = 0.39613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
8.3470 5.1271 2.7181 2.7181 1.8485 1.8485 1.2996 1.2996 0.8733 0.8733
1.1328 1.1328 0.9972 0.9972 1.0581 0.8936 0.8936 0.8506 0.6203 0.6203
0.3847 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.80799466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36793393
PAW double counting = 18966.22444222 -18821.76193879
entropy T*S EENTRO = 0.05097295
eigenvalues EBANDS = -2132.69431217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37868278 eV
energy without entropy = -383.42965572 energy(sigma->0) = -383.39567376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1409919E-03 (-0.3387180E-06)
number of electron 183.9999944 magnetization
augmentation part 6.1440222 magnetization
Broyden mixing:
rms(total) = 0.20225E-03 rms(broyden)= 0.20175E-03
rms(prec ) = 0.24509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7098
8.4730 5.5978 2.8479 2.5883 2.1525 2.1525 1.4368 1.4368 1.1894 1.1894
0.8720 0.8720 1.0571 1.0571 1.0306 0.8971 0.8971 0.8270 0.8270 0.6203
0.6203 0.3847 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.82450976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36782540
PAW double counting = 18965.75508746 -18821.29256108
entropy T*S EENTRO = 0.05096916
eigenvalues EBANDS = -2132.67784871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37882377 eV
energy without entropy = -383.42979293 energy(sigma->0) = -383.39581349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8829604E-04 (-0.2848124E-06)
number of electron 183.9999944 magnetization
augmentation part 6.1440264 magnetization
Broyden mixing:
rms(total) = 0.21881E-03 rms(broyden)= 0.21855E-03
rms(prec ) = 0.24366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.5495 5.7006 3.0761 2.6655 2.1928 2.1928 1.3713 1.3713 1.1461 1.1461
0.8727 0.8727 0.9847 0.9847 1.0775 1.0775 0.9793 0.9793 0.8844 0.8844
0.6203 0.6203 0.3847 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.83876960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36783362
PAW double counting = 18965.59974123 -18821.13728577
entropy T*S EENTRO = 0.05097885
eigenvalues EBANDS = -2132.66362415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37891206 eV
energy without entropy = -383.42989091 energy(sigma->0) = -383.39590501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3191924E-04 (-0.1048945E-06)
number of electron 183.9999944 magnetization
augmentation part 6.1440339 magnetization
Broyden mixing:
rms(total) = 0.13646E-03 rms(broyden)= 0.13619E-03
rms(prec ) = 0.15407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
8.6874 6.1463 3.6817 2.4888 2.4888 1.7852 1.4317 1.4317 1.3990 1.3990
1.2720 1.2720 0.8722 0.8722 1.0417 1.0417 0.9015 0.9015 0.8771 0.8125
0.8125 0.6203 0.6203 0.2974 0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.84939825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36792589
PAW double counting = 18965.51976545 -18821.05730073
entropy T*S EENTRO = 0.05096619
eigenvalues EBANDS = -2132.65311628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37894398 eV
energy without entropy = -383.42991018 energy(sigma->0) = -383.39593271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1973167E-04 (-0.1391766E-06)
number of electron 183.9999944 magnetization
augmentation part 6.1440377 magnetization
Broyden mixing:
rms(total) = 0.16572E-03 rms(broyden)= 0.16552E-03
rms(prec ) = 0.17543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
8.7105 6.2432 3.8282 2.5499 2.5499 1.7218 1.7218 1.3220 1.3220 1.3626
1.0410 1.0410 1.0984 1.0984 0.8726 0.8726 0.9186 0.9186 0.9310 0.9310
0.8457 0.8457 0.6204 0.6204 0.3847 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.85448170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36796320
PAW double counting = 18965.60048220 -18821.13799990
entropy T*S EENTRO = 0.05096710
eigenvalues EBANDS = -2132.64810836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37896372 eV
energy without entropy = -383.42993081 energy(sigma->0) = -383.39595275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3736593E-05 (-0.2943258E-07)
number of electron 183.9999944 magnetization
augmentation part 6.1440377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14838.00050815
-Hartree energ DENC = -21195.85470452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36795250
PAW double counting = 18965.62847241 -18821.16598224
entropy T*S EENTRO = 0.05097180
eigenvalues EBANDS = -2132.64789115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37896745 eV
energy without entropy = -383.42993926 energy(sigma->0) = -383.39595805
--------------------------------------------------------------------------------------------------------
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 -57.5647 2 -57.4079 3 -57.9565 4 -57.6499 5 -57.5441
6 -58.0505 7 -93.0419 8 -93.5044 9 -93.0015 10 -92.7437
11 -92.7684 12 -93.1621 13 -93.5952 14 -93.1434 15 -92.8092
16 -92.7960 17 -79.3482 18 -79.6644 19 -80.4174 20 -80.2286
21 -79.5593 22 -79.8396 23 -80.5177 24 -80.3066 25 -71.9502
26 -72.2296 27 -72.1813 28 -71.9473 29 -72.1701 30 -72.3201
31 -41.6861 32 -41.5906 33 -43.3998 34 -41.2053 35 -41.1624
36 -41.2646 37 -41.7523 38 -41.7880 39 -41.7223 40 -44.7497
41 -44.6917 42 -39.6877 43 -39.7105 44 -39.6619 45 -39.7591
46 -39.6955 47 -39.7922 48 -42.9109 49 -42.9429 50 -42.7326
51 -42.9011 52 -41.8103 53 -41.7109 54 -43.5757 55 -41.4153
56 -41.3862 57 -41.5483 58 -41.8378 59 -41.8664 60 -41.8099
61 -44.8342 62 -44.7424 63 -39.8949 64 -39.8501 65 -39.8253
66 -39.7867 67 -39.7600 68 -39.7853 69 -42.9203 70 -42.9250
71 -43.0318 72 -43.0575
E-fermi : -5.1891 XC(G=0): -1.0269 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0809 2.00000
2 -24.9963 2.00000
3 -24.5316 2.00000
4 -24.4415 2.00000
5 -24.1930 2.00000
6 -24.0313 2.00000
7 -23.6805 2.00000
8 -23.5013 2.00000
9 -20.5251 2.00000
10 -20.5176 2.00000
11 -20.3367 2.00000
12 -20.3199 2.00000
13 -19.5542 2.00000
14 -19.5005 2.00000
15 -17.3340 2.00000
16 -17.2156 2.00000
17 -16.8651 2.00000
18 -16.6866 2.00000
19 -16.4412 2.00000
20 -16.2619 2.00000
21 -13.7376 2.00000
22 -13.5769 2.00000
23 -13.3970 2.00000
24 -13.1928 2.00000
25 -12.7860 2.00000
26 -12.7613 2.00000
27 -12.5743 2.00000
28 -12.4992 2.00000
29 -12.2748 2.00000
30 -12.0823 2.00000
31 -11.7260 2.00000
32 -11.5734 2.00000
33 -11.4409 2.00000
34 -11.3349 2.00000
35 -11.3334 2.00000
36 -11.2057 2.00000
37 -10.5680 2.00000
38 -10.5076 2.00000
39 -10.2888 2.00000
40 -10.1633 2.00000
41 -10.0459 2.00000
42 -9.9127 2.00000
43 -9.8792 2.00000
44 -9.7698 2.00000
45 -9.6771 2.00000
46 -9.6552 2.00000
47 -9.5469 2.00000
48 -9.5248 2.00000
49 -9.4121 2.00000
50 -9.4044 2.00000
51 -9.3095 2.00000
52 -9.2410 2.00000
53 -9.1408 2.00000
54 -9.0738 2.00000
55 -9.0646 2.00000
56 -8.9045 2.00000
57 -8.8398 2.00000
58 -8.6847 2.00000
59 -8.6503 2.00000
60 -8.6135 2.00000
61 -8.4905 2.00000
62 -8.4228 2.00000
63 -8.2047 2.00000
64 -8.1615 2.00000
65 -8.1361 2.00000
66 -8.0474 2.00000
67 -7.9146 2.00000
68 -7.8976 2.00000
69 -7.8712 2.00000
70 -7.7730 2.00000
71 -7.5331 2.00000
72 -7.4557 2.00000
73 -7.4473 2.00000
74 -7.3393 2.00000
75 -7.2016 2.00000
76 -7.1124 2.00000
77 -7.0587 2.00000
78 -7.0134 2.00000
79 -6.8910 2.00000
80 -6.8184 2.00000
81 -6.7996 2.00000
82 -6.6986 2.00000
83 -6.6958 2.00000
84 -6.5291 2.00000
85 -6.1095 2.00000
86 -6.0572 2.00000
87 -5.9149 2.00000
88 -5.8515 2.00003
89 -5.4136 2.06721
90 -5.3965 2.05710
91 -5.3511 1.98522
92 -5.3211 1.89044
93 -0.8372 -0.00000
94 -0.7510 -0.00000
95 -0.3875 -0.00000
96 -0.2930 -0.00000
97 -0.1937 -0.00000
98 -0.1105 -0.00000
99 -0.0336 -0.00000
100 0.0035 -0.00000
101 0.1598 0.00000
102 0.2541 0.00000
103 0.2711 0.00000
104 0.3442 0.00000
105 0.3892 0.00000
106 0.4088 0.00000
107 0.5218 0.00000
108 0.5500 0.00000
109 0.5694 0.00000
110 0.6196 0.00000
111 0.6557 0.00000
112 0.6741 0.00000
113 0.6907 0.00000
114 0.7114 0.00000
115 0.7606 0.00000
116 0.7907 0.00000
117 0.8116 0.00000
118 0.8264 0.00000
119 0.8470 0.00000
120 0.8704 0.00000
121 0.9123 0.00000
122 0.9227 0.00000
123 0.9580 0.00000
124 1.0603 0.00000
125 1.0780 0.00000
126 1.0828 0.00000
127 1.1019 0.00000
128 1.1365 0.00000
129 1.1666 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.005 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.071 1.329 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4891.38090 4309.14808 5637.45874 671.02187 -463.84595 1281.39996
Hartree 6860.17308 6438.67865 7897.00753 580.30602 -396.32535 1239.93017
E(xc) -723.90451 -724.26824 -724.06092 0.22658 -0.30622 -0.07336
Local -13741.34446-12737.12338-15503.86700 -1245.83100 839.60824 -2524.57487
n-local -65.28108 -62.18376 -64.18873 -0.37621 0.30955 -1.72069
augment 10.87739 10.15821 10.04296 -0.31719 1.40051 -0.01169
Kinetic 2746.71259 2742.19440 2723.34293 -4.14161 19.44575 6.33665
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6233482 -10.6332970 -11.5017333 0.8884488 0.2865262 1.2861690
in kB -1.5351259 -1.8929364 -2.0475351 0.1581614 0.0510073 0.2289634
external PRESSURE = -1.8251991 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.100E+03 0.297E+02 0.103E+03 -.118E+01 0.136E+01 0.327E+01 0.628E-04 -.602E-04 0.997E-04
0.601E+02 0.183E+03 0.276E+02 -.598E+02 -.180E+03 -.273E+02 -.341E+00 -.302E+01 -.296E+00 0.135E-03 -.365E-04 -.350E-05
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0.638E+02 -.678E+02 -.107E+03 -.609E+02 0.676E+02 0.107E+03 -.288E+01 0.328E-02 0.836E+00 -.822E-04 -.749E-05 0.116E-03
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0.834E+02 -.575E+02 -.105E+03 -.904E+02 0.548E+02 0.122E+03 0.697E+01 0.266E+01 -.177E+02 0.455E-03 -.132E-03 0.981E-04
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0.446E+02 0.278E+02 -.719E+02 -.463E+02 -.304E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 0.117E-04 -.623E-06 0.392E-04
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0.358E+01 0.678E+02 0.277E+02 -.338E+00 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 0.171E-04 0.854E-05 -.624E-05
0.651E+02 -.599E+02 0.935E+02 -.697E+02 0.639E+02 -.992E+02 0.461E+01 -.398E+01 0.568E+01 0.265E-04 -.293E-04 -.303E-04
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0.984E+01 -.629E+02 -.278E+02 -.988E+01 0.653E+02 0.297E+02 0.459E-01 -.243E+01 -.189E+01 0.323E-04 -.647E-04 0.292E-04
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0.273E+02 0.602E+02 -.201E+01 -.292E+02 -.623E+02 0.793E+00 0.193E+01 0.204E+01 0.126E+01 0.397E-04 0.672E-04 0.393E-04
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0.868E+02 -.193E+02 -.262E+02 -.935E+02 0.215E+02 0.251E+02 0.671E+01 -.225E+01 0.116E+01 0.200E-03 -.640E-04 0.397E-04
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0.644E+01 -.557E+02 -.605E+02 -.573E+01 0.589E+02 0.670E+02 -.713E+00 -.311E+01 -.644E+01 -.553E-04 -.110E-05 0.659E-04
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-.381E+02 -.621E+02 0.772E+02 0.411E+02 0.687E+02 -.802E+02 -.308E+01 -.671E+01 0.308E+01 -.802E-05 -.810E-05 -.473E-04
0.116E+02 -.693E+01 -.840E+02 -.116E+02 0.612E+01 0.892E+02 0.906E-01 0.855E+00 -.530E+01 -.249E-04 -.425E-05 0.698E-04
0.342E+02 0.273E+02 0.139E+01 -.372E+02 -.314E+02 -.357E+01 0.279E+01 0.406E+01 0.231E+01 -.374E-04 -.712E-05 0.213E-04
0.401E+02 -.669E+02 -.971E+01 -.426E+02 0.717E+02 0.863E+01 0.240E+01 -.471E+01 0.108E+01 -.366E-04 0.122E-04 0.249E-04
0.107E+02 -.824E+02 0.141E+02 -.108E+02 0.873E+02 -.162E+02 0.169E+00 -.493E+01 0.213E+01 -.147E-04 -.673E-04 0.370E-04
0.360E+01 -.362E+02 -.735E+02 -.336E+01 0.367E+02 0.789E+02 -.233E+00 -.565E+00 -.532E+01 -.132E-04 -.316E-04 0.418E-04
0.615E+02 -.160E+02 -.251E+00 -.663E+02 0.137E+02 -.850E+00 0.475E+01 0.231E+01 0.109E+01 0.212E-05 -.201E-04 0.300E-04
-.353E+02 -.894E+02 0.872E+02 0.373E+02 0.956E+02 -.922E+02 -.196E+01 -.629E+01 0.505E+01 -.115E-04 -.225E-04 -.626E-04
-.377E+02 -.903E+02 -.714E+02 0.380E+02 0.963E+02 0.771E+02 -.321E+00 -.600E+01 -.571E+01 -.371E-04 0.108E-03 0.179E-03
-.478E+02 0.152E+02 0.518E+02 0.485E+02 -.154E+02 -.547E+02 -.708E+00 0.143E+00 0.297E+01 0.403E-04 0.791E-04 -.711E-05
-.726E+02 0.260E+02 -.192E+02 0.751E+02 -.269E+02 0.209E+02 -.245E+01 0.828E+00 -.171E+01 -.349E-05 0.285E-04 0.470E-04
0.361E+02 0.458E+02 0.581E+00 -.387E+02 -.471E+02 0.397E+00 0.263E+01 0.133E+01 -.980E+00 -.145E-03 0.312E-04 0.517E-04
0.546E+01 0.244E+01 0.536E+02 -.599E+01 -.698E+00 -.560E+02 0.539E+00 -.177E+01 0.247E+01 -.900E-04 0.111E-03 -.409E-04
0.339E+02 -.147E+01 -.300E+02 -.363E+02 0.352E+01 0.302E+02 0.233E+01 -.202E+01 -.217E+00 0.416E-05 -.223E-05 0.629E-04
0.170E+02 0.585E+02 -.255E+02 -.181E+02 -.613E+02 0.259E+02 0.109E+01 0.285E+01 -.387E+00 -.297E-07 0.664E-04 0.437E-04
-.292E+02 -.575E+02 -.563E+02 0.305E+02 0.643E+02 0.580E+02 -.126E+01 -.685E+01 -.171E+01 -.416E-04 -.100E-03 -.218E-04
-.767E+02 0.577E+02 -.456E+02 0.824E+02 -.618E+02 0.471E+02 -.564E+01 0.414E+01 -.152E+01 -.111E-03 0.948E-04 -.290E-04
-.711E+02 0.119E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.155E+01 0.477E+01 0.221E-03 0.106E-03 -.178E-03
-.358E+02 0.839E+02 -.328E+02 0.378E+02 -.893E+02 0.371E+02 -.196E+01 0.542E+01 -.432E+01 0.738E-04 -.185E-03 0.212E-03
-----------------------------------------------------------------------------------------------
0.357E+02 -.553E+02 -.320E+02 0.156E-12 0.284E-13 0.213E-12 -.357E+02 0.552E+02 0.319E+02 -.684E-03 -.436E-03 0.388E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47546 10.53470 4.90655 -0.021467 0.001819 -0.008883
8.03526 7.92984 4.17872 -0.011081 -0.004117 -0.003761
4.12803 9.10986 3.42604 -0.005130 -0.003298 -0.004015
19.37644 12.79494 7.28173 0.046379 -0.052455 -0.008047
16.53030 11.64552 7.39666 0.017176 -0.247104 0.028545
17.83238 15.52300 7.27758 0.022664 -0.008487 -0.013536
8.09056 9.79331 4.27883 0.049174 0.027319 0.033043
5.07467 10.70368 3.69323 -0.007764 0.009074 -0.007401
10.83077 10.78253 5.42015 0.008011 0.011611 -0.021899
13.46435 9.47633 5.37605 0.059029 -0.051897 0.103384
11.26079 8.43214 7.29625 0.027581 -0.010154 -0.112881
18.19766 11.51835 6.59394 0.028876 0.034897 -0.076116
19.26720 14.52116 6.60467 0.000251 -0.031711 0.008172
19.05932 8.44820 6.51173 0.029417 -0.036474 -0.097566
17.11099 6.42351 5.45600 -0.070275 -0.000970 -0.135492
16.95291 7.34318 8.38102 0.043435 -0.093169 -0.056981
8.46851 10.44747 2.80805 0.004020 -0.023518 0.006615
9.28587 10.20908 5.34518 -0.092841 -0.006100 -0.019875
5.80945 11.22731 2.28130 0.011251 -0.018020 0.032420
4.01165 11.92183 4.10216 0.056268 0.016959 -0.026129
18.05034 11.67975 4.94866 -0.001085 0.024563 0.072770
18.76095 10.00896 6.92480 0.055505 0.023741 0.048497
19.14165 14.29592 4.94897 0.016855 0.030941 -0.011942
20.68963 15.35197 6.84094 0.042473 0.119795 0.023312
11.85939 9.51060 6.04122 -0.106647 -0.045962 0.008065
10.38982 9.19127 8.57639 -0.041425 0.010929 -0.025081
14.00159 11.12171 5.38880 0.327101 -0.049027 -0.225721
17.69466 7.40770 6.77952 0.029166 0.089408 0.147116
18.01585 7.71747 9.67726 0.046247 0.034685 0.053073
18.15666 5.16753 4.88890 -0.033223 0.056278 -0.000650
6.12721 9.96331 5.78421 0.001484 0.001348 0.001362
6.71193 11.55162 5.26774 0.002808 -0.004705 -0.004459
7.70589 10.85911 2.35089 -0.014765 0.005315 -0.014793
7.87927 7.46889 5.16541 -0.001819 0.000516 0.005890
8.98618 7.54866 3.77677 0.003503 -0.002032 -0.000477
7.23141 7.59073 3.50741 0.001455 -0.010520 0.000648
3.33177 9.23531 2.67602 0.005245 -0.000801 0.000717
3.66119 8.75728 4.35964 0.002526 0.003957 -0.005450
4.79793 8.31142 3.07273 -0.003592 -0.000636 -0.002462
5.25270 11.68427 1.63247 -0.025528 0.022395 -0.028965
3.16142 11.67398 4.49187 -0.061321 -0.027832 0.030672
11.32443 11.17922 4.07294 -0.045064 -0.004590 -0.000764
10.80495 11.95769 6.34137 0.003241 -0.021372 -0.010063
14.23274 8.47722 6.20234 -0.020802 0.111339 -0.102683
13.55576 9.08259 3.94139 -0.076380 -0.093497 -0.050450
10.31894 7.44667 6.68831 0.004612 0.002176 0.044284
12.45341 7.75187 7.87736 -0.023663 0.011856 0.000593
9.44237 9.52373 8.40582 0.028428 -0.011872 0.009940
10.86992 9.80389 9.23152 0.006692 0.007777 0.010549
14.81274 11.35159 4.79922 -0.277165 0.010148 0.161358
14.11548 11.55234 6.30425 -0.006713 0.103745 -0.014103
19.21672 12.81275 8.37304 0.111822 0.039022 0.026955
20.39996 12.42599 7.09952 0.061899 0.074039 0.049064
18.43536 12.51040 4.59465 -0.043590 -0.034877 0.048907
16.52426 11.47643 8.48441 0.098566 0.047234 -0.059994
15.96202 10.83026 6.92709 -0.222747 0.046581 0.132807
16.04315 12.60239 7.17436 -0.090318 0.064967 0.005370
17.80982 16.53219 6.83711 0.002130 -0.009318 -0.000244
17.89522 15.63480 8.37163 0.007751 -0.002861 -0.002345
16.86835 15.04266 7.05191 0.011270 -0.007397 -0.005897
19.37245 15.04660 4.37866 -0.003324 -0.010517 -0.004260
20.69816 16.04870 7.51534 0.009157 -0.010281 -0.026289
19.40098 8.35165 5.05587 -0.003502 -0.015415 0.051382
20.23540 8.04483 7.33242 0.013854 -0.041257 0.008824
15.85629 5.78515 5.94776 0.010798 -0.002847 -0.000675
16.86425 7.28375 4.26012 0.009997 -0.035905 0.044515
15.84025 8.32854 8.48416 -0.024614 0.027393 -0.005750
16.43900 5.95155 8.55546 0.011643 0.028993 -0.005901
18.20506 8.69020 9.90888 0.003924 -0.053481 -0.002338
18.82437 7.13410 9.88158 -0.026150 0.034501 -0.007693
18.89560 5.39094 4.22703 0.013455 0.005694 -0.021046
18.44290 4.41198 5.50517 0.014854 -0.056540 0.034230
-----------------------------------------------------------------------------------
total drift: -0.015275 -0.020740 -0.029156
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3789674523 eV
energy without entropy= -383.4299392557 energy(sigma->0) = -383.39595805
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.185
5 0.673 1.514 0.017 2.205
6 0.671 1.503 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.961 0.267 1.905
10 0.681 0.986 0.238 1.905
11 0.679 0.980 0.234 1.893
12 0.667 0.968 0.340 1.976
13 0.672 0.961 0.319 1.952
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.237 1.896
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.243 2.947 0.010 4.200
22 1.234 2.980 0.004 4.219
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.964 2.234 0.014 3.211
27 0.971 2.220 0.015 3.206
28 0.975 2.194 0.006 3.175
29 0.961 2.242 0.014 3.216
30 0.965 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
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 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.158 0.004 0.000 0.162
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 704.795
User time (sec): 629.284
System time (sec): 75.511
Elapsed time (sec): 705.478
Maximum memory used (kb): 1309192.
Average memory used (kb): N/A
Minor page faults: 357184
Major page faults: 0
Voluntary context switches: 12176