./iterations/neb0_image08_iter13_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:57:55
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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.640 0.477- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.546 0.584 0.483- 56 1.09 55 1.09 57 1.10 12 1.84
6 0.589 0.777 0.477- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.174 0.534 0.254- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.472 0.368- 45 1.48 44 1.50 25 1.73 27 1.74
11 0.381 0.421 0.494- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.601 0.577 0.430- 22 1.64 21 1.66 5 1.84 4 1.86
13 0.637 0.727 0.432- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.630 0.423 0.426- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.565 0.322 0.355- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.560 0.368 0.550- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.287 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.160- 40 0.97 8 1.68
20 0.139 0.595 0.281- 41 0.97 8 1.67
21 0.597 0.585 0.320- 54 0.98 12 1.66
22 0.620 0.501 0.454- 12 1.64 14 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.685 0.768 0.448- 62 0.97 13 1.67
25 0.401 0.475 0.412- 10 1.73 9 1.75 11 1.75
26 0.351 0.459 0.580- 48 1.02 49 1.02 11 1.72
27 0.473 0.554 0.370- 50 1.02 51 1.02 10 1.74
28 0.585 0.371 0.444- 14 1.73 15 1.76 16 1.76
29 0.595 0.387 0.637- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.318- 71 1.02 72 1.02 15 1.73
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.165- 17 0.98
34 0.268 0.373 0.352- 2 1.10
35 0.305 0.377 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.583 0.117- 19 0.97
41 0.110 0.583 0.307- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.365 0.597 0.431- 9 1.49
44 0.479 0.422 0.423- 10 1.50
45 0.458 0.456 0.273- 10 1.48
46 0.349 0.372 0.454- 11 1.49
47 0.420 0.387 0.533- 11 1.49
48 0.320 0.475 0.568- 26 1.02
49 0.367 0.489 0.623- 26 1.02
50 0.499 0.568 0.331- 27 1.02
51 0.478 0.576 0.430- 27 1.02
52 0.635 0.641 0.550- 4 1.10
53 0.674 0.621 0.465- 4 1.10
54 0.610 0.627 0.298- 21 0.98
55 0.544 0.573 0.554- 5 1.09
56 0.527 0.544 0.452- 5 1.09
57 0.529 0.632 0.468- 5 1.10
58 0.589 0.828 0.448- 6 1.10
59 0.591 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.685 0.803 0.493- 24 0.97
63 0.642 0.419 0.329- 14 1.50
64 0.669 0.403 0.481- 14 1.49
65 0.524 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.417 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.602 0.435 0.652- 29 1.02
70 0.622 0.358 0.651- 29 1.02
71 0.625 0.271 0.274- 30 1.02
72 0.610 0.222 0.359- 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)
0.220873280 0.525817340 0.335410560
0.272841950 0.395640590 0.286552280
0.142634260 0.454592740 0.236665650
0.639735700 0.640223000 0.477195130
0.545875130 0.583980410 0.483047480
0.589396880 0.777099890 0.477127600
0.274823570 0.488830320 0.293607970
0.174195600 0.534298060 0.254397350
0.366265440 0.538031550 0.369551070
0.454062240 0.472195040 0.368498780
0.380504070 0.420974590 0.494437620
0.601076740 0.576603500 0.430097100
0.637016390 0.726655980 0.432408160
0.630122750 0.423430100 0.425810620
0.565366880 0.321937820 0.355389200
0.560076250 0.368025390 0.550176060
0.287395160 0.521932740 0.195795050
0.314760750 0.509187070 0.364516060
0.198690340 0.560209450 0.160141100
0.138830120 0.595382480 0.281321770
0.597140950 0.584572000 0.320338190
0.619583240 0.501314580 0.453528020
0.632679940 0.715841940 0.321920070
0.684589460 0.768049940 0.448067690
0.400607550 0.474917930 0.411603340
0.351467160 0.458703360 0.579591560
0.472869580 0.554234050 0.369646590
0.584802390 0.371395680 0.443918130
0.595409470 0.386781970 0.637129600
0.600242030 0.259342740 0.317894960
0.209262280 0.497198260 0.393881940
0.228716650 0.576652380 0.359577490
0.261871270 0.542033050 0.165031310
0.267683040 0.372668020 0.352393810
0.304557110 0.376611180 0.259793380
0.246064790 0.378547040 0.241860340
0.116120520 0.460782670 0.186603470
0.127097670 0.436842460 0.298853060
0.165039670 0.414789260 0.213043020
0.180173640 0.583235570 0.116903530
0.110446450 0.583068090 0.307408850
0.382616630 0.558003260 0.279804440
0.365150970 0.596832450 0.430668940
0.479463230 0.421898110 0.422566830
0.457586460 0.455620900 0.272758960
0.349186690 0.371796550 0.453786570
0.420106460 0.386704460 0.533228500
0.319901220 0.475200540 0.568491530
0.367489040 0.489099370 0.623449730
0.499071900 0.567775010 0.330750520
0.478151160 0.576073320 0.429996880
0.635172770 0.641495310 0.550167780
0.673610700 0.621354470 0.464825910
0.609762740 0.626685650 0.298028870
0.543780370 0.572812810 0.554292440
0.526870690 0.543887110 0.451912360
0.529183470 0.631561090 0.468458900
0.588625720 0.827542690 0.447741430
0.591437020 0.782631490 0.550073310
0.557314380 0.752975400 0.461956270
0.640681410 0.753274130 0.283991730
0.684933520 0.803075710 0.492701650
0.641680860 0.418535950 0.329020980
0.669338470 0.403250910 0.480578390
0.523510630 0.290197700 0.388270060
0.557084750 0.365008580 0.275938060
0.523042490 0.417455440 0.557093600
0.542925490 0.298602430 0.562168370
0.601922180 0.435390870 0.652346740
0.622422790 0.357690480 0.650521080
0.624883410 0.270545710 0.273830330
0.609801910 0.221694790 0.359252030
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)
0.22087328 0.52581734 0.33541056
0.27284195 0.39564059 0.28655228
0.14263426 0.45459274 0.23666565
0.63973570 0.64022300 0.47719513
0.54587513 0.58398041 0.48304748
0.58939688 0.77709989 0.47712760
0.27482357 0.48883032 0.29360797
0.17419560 0.53429806 0.25439735
0.36626544 0.53803155 0.36955107
0.45406224 0.47219504 0.36849878
0.38050407 0.42097459 0.49443762
0.60107674 0.57660350 0.43009710
0.63701639 0.72665598 0.43240816
0.63012275 0.42343010 0.42581062
0.56536688 0.32193782 0.35538920
0.56007625 0.36802539 0.55017606
0.28739516 0.52193274 0.19579505
0.31476075 0.50918707 0.36451606
0.19869034 0.56020945 0.16014110
0.13883012 0.59538248 0.28132177
0.59714095 0.58457200 0.32033819
0.61958324 0.50131458 0.45352802
0.63267994 0.71584194 0.32192007
0.68458946 0.76804994 0.44806769
0.40060755 0.47491793 0.41160334
0.35146716 0.45870336 0.57959156
0.47286958 0.55423405 0.36964659
0.58480239 0.37139568 0.44391813
0.59540947 0.38678197 0.63712960
0.60024203 0.25934274 0.31789496
0.20926228 0.49719826 0.39388194
0.22871665 0.57665238 0.35957749
0.26187127 0.54203305 0.16503131
0.26768304 0.37266802 0.35239381
0.30455711 0.37661118 0.25979338
0.24606479 0.37854704 0.24186034
0.11612052 0.46078267 0.18660347
0.12709767 0.43684246 0.29885306
0.16503967 0.41478926 0.21304302
0.18017364 0.58323557 0.11690353
0.11044645 0.58306809 0.30740885
0.38261663 0.55800326 0.27980444
0.36515097 0.59683245 0.43066894
0.47946323 0.42189811 0.42256683
0.45758646 0.45562090 0.27275896
0.34918669 0.37179655 0.45378657
0.42010646 0.38670446 0.53322850
0.31990122 0.47520054 0.56849153
0.36748904 0.48909937 0.62344973
0.49907190 0.56777501 0.33075052
0.47815116 0.57607332 0.42999688
0.63517277 0.64149531 0.55016778
0.67361070 0.62135447 0.46482591
0.60976274 0.62668565 0.29802887
0.54378037 0.57281281 0.55429244
0.52687069 0.54388711 0.45191236
0.52918347 0.63156109 0.46845890
0.58862572 0.82754269 0.44774143
0.59143702 0.78263149 0.55007331
0.55731438 0.75297540 0.46195627
0.64068141 0.75327413 0.28399173
0.68493352 0.80307571 0.49270165
0.64168086 0.41853595 0.32902098
0.66933847 0.40325091 0.48057839
0.52351063 0.29019770 0.38827006
0.55708475 0.36500858 0.27593806
0.52304249 0.41745544 0.55709360
0.54292549 0.29860243 0.56216837
0.60192218 0.43539087 0.65234674
0.62242279 0.35769048 0.65052108
0.62488341 0.27054571 0.27383033
0.60980191 0.22169479 0.35925203
position of ions in cartesian coordinates (Angst):
6.62619840 10.51634680 5.03115840
8.18525850 7.91281180 4.29828420
4.27902780 9.09185480 3.54998475
19.19207100 12.80446000 7.15792695
16.37625390 11.67960820 7.24571220
17.68190640 15.54199780 7.15691400
8.24470710 9.77660640 4.40411955
5.22586800 10.68596120 3.81596025
10.98796320 10.76063100 5.54326605
13.62186720 9.44390080 5.52748170
11.41512210 8.41949180 7.41656430
18.03230220 11.53207000 6.45145650
19.11049170 14.53311960 6.48612240
18.90368250 8.46860200 6.38715930
16.96100640 6.43875640 5.33083800
16.80228750 7.36050780 8.25264090
8.62185480 10.43865480 2.93692575
9.44282250 10.18374140 5.46774090
5.96071020 11.20418900 2.40211650
4.16490360 11.90764960 4.21982655
17.91422850 11.69144000 4.80507285
18.58749720 10.02629160 6.80292030
18.98039820 14.31683880 4.82880105
20.53768380 15.36099880 6.72101535
12.01822650 9.49835860 6.17405010
10.54401480 9.17406720 8.69387340
14.18608740 11.08468100 5.54469885
17.54407170 7.42791360 6.65877195
17.86228410 7.73563940 9.55694400
18.00726090 5.18685480 4.76842440
6.27786840 9.94396520 5.90822910
6.86149950 11.53304760 5.39366235
7.85613810 10.84066100 2.47546965
8.03049120 7.45336040 5.28590715
9.13671330 7.53222360 3.89690070
7.38194370 7.57094080 3.62790510
3.48361560 9.21565340 2.79905205
3.81293010 8.73684920 4.48279590
4.95119010 8.29578520 3.19564530
5.40520920 11.66471140 1.75355295
3.31339350 11.66136180 4.61113275
11.47849890 11.16006520 4.19706660
10.95452910 11.93664900 6.46003410
14.38389690 8.43796220 6.33850245
13.72759380 9.11241800 4.09138440
10.47560070 7.43593100 6.80679855
12.60319380 7.73408920 7.99842750
9.59703660 9.50401080 8.52737295
11.02467120 9.78198740 9.35174595
14.97215700 11.35550020 4.96125780
14.34453480 11.52146640 6.44995320
19.05518310 12.82990620 8.25251670
20.20832100 12.42708940 6.97238865
18.29288220 12.53371300 4.47043305
16.31341110 11.45625620 8.31438660
15.80612070 10.87774220 6.77868540
15.87550410 12.63122180 7.02688350
17.65877160 16.55085380 6.71612145
17.74311060 15.65262980 8.25109965
16.71943140 15.05950800 6.92934405
19.22044230 15.06548260 4.25987595
20.54800560 16.06151420 7.39052475
19.25042580 8.37071900 4.93531470
20.08015410 8.06501820 7.20867585
15.70531890 5.80395400 5.82405090
16.71254250 7.30017160 4.13907090
15.69127470 8.34910880 8.35640400
16.28776470 5.97204860 8.43252555
18.05766540 8.70781740 9.78520110
18.67268370 7.15380960 9.75781620
18.74650230 5.41091420 4.10745495
18.29405730 4.43389580 5.38878045
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2387
Maximum index for augmentation-charges 1431 (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) : 0.1453508E+04 (-0.4426165E+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 = 15348.11544814
-Hartree energ DENC = -20860.27095787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73559045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04543175
eigenvalues EBANDS = -1104.87655552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.50804564 eV
energy without entropy = 1453.55347738 energy(sigma->0) = 1453.52318955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222810E+04 (-0.1147491E+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 = 15348.11544814
-Hartree energ DENC = -20860.27095787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73559045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06276565
eigenvalues EBANDS = -2327.79485640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.69794215 eV
energy without entropy = 230.63517651 energy(sigma->0) = 230.67702027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5909792E+03 (-0.5875578E+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 = 15348.11544814
-Hartree energ DENC = -20860.27095787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73559045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03389079
eigenvalues EBANDS = -2918.74517022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.28124653 eV
energy without entropy = -360.31513732 energy(sigma->0) = -360.29254346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7242472E+02 (-0.7213192E+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 = 15348.11544814
-Hartree energ DENC = -20860.27095787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73559045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03801876
eigenvalues EBANDS = -2991.17402257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.70597090 eV
energy without entropy = -432.74398967 energy(sigma->0) = -432.71864382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1640382E+01 (-0.1637562E+01)
number of electron 183.9999986 magnetization
augmentation part 8.2829476 magnetization
Broyden mixing:
rms(total) = 0.42701E+01 rms(broyden)= 0.42677E+01
rms(prec ) = 0.44295E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -20860.27095787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.73559045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03841781
eigenvalues EBANDS = -2992.81480371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.34635300 eV
energy without entropy = -434.38477081 energy(sigma->0) = -434.35915894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584914E+02 (-0.1471197E+02)
number of electron 183.9999989 magnetization
augmentation part 6.3924209 magnetization
Broyden mixing:
rms(total) = 0.20857E+01 rms(broyden)= 0.20849E+01
rms(prec ) = 0.21240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21288.39026132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.93686229
PAW double counting = 10151.43097138 -10005.94708607
entropy T*S EENTRO = 0.04752120
eigenvalues EBANDS = -2538.93237340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.49721218 eV
energy without entropy = -388.54473338 energy(sigma->0) = -388.51305258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469388E+01 (-0.1333429E+01)
number of electron 183.9999990 magnetization
augmentation part 6.1024047 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10680E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21432.35721255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.12313738
PAW double counting = 15101.87617858 -14957.12981157
entropy T*S EENTRO = 0.03783023
eigenvalues EBANDS = -2398.93509967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.02782387 eV
energy without entropy = -385.06565410 energy(sigma->0) = -385.04043394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1423825E+01 (-0.2848798E+00)
number of electron 183.9999989 magnetization
augmentation part 6.1983929 magnetization
Broyden mixing:
rms(total) = 0.43754E+00 rms(broyden)= 0.43746E+00
rms(prec ) = 0.45647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.2429 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21506.84019718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.08025650
PAW double counting = 17353.53044745 -17209.00228689
entropy T*S EENTRO = 0.03303793
eigenvalues EBANDS = -2326.76241040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60399886 eV
energy without entropy = -383.63703679 energy(sigma->0) = -383.61501151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5437641E+00 (-0.1221262E+00)
number of electron 183.9999989 magnetization
augmentation part 6.1708848 magnetization
Broyden mixing:
rms(total) = 0.12522E+00 rms(broyden)= 0.12509E+00
rms(prec ) = 0.14420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.2853 1.1356 0.9539 0.9539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21588.00153855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12445228
PAW double counting = 19021.32294917 -18877.09927628
entropy T*S EENTRO = 0.01939036
eigenvalues EBANDS = -2248.78336548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06023477 eV
energy without entropy = -383.07962513 energy(sigma->0) = -383.06669822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9315113E-01 (-0.1610746E-01)
number of electron 183.9999989 magnetization
augmentation part 6.1614173 magnetization
Broyden mixing:
rms(total) = 0.85533E-01 rms(broyden)= 0.85482E-01
rms(prec ) = 0.10266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.2297 1.3325 1.0319 1.0319 0.8118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21608.31180507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67641091
PAW double counting = 19118.72763014 -18974.47952666
entropy T*S EENTRO = 0.04959825
eigenvalues EBANDS = -2228.98654494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96708363 eV
energy without entropy = -383.01668189 energy(sigma->0) = -382.98361638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1887640E-01 (-0.1630548E-01)
number of electron 183.9999989 magnetization
augmentation part 6.1597765 magnetization
Broyden mixing:
rms(total) = 0.75129E-01 rms(broyden)= 0.75007E-01
rms(prec ) = 0.89775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
2.2771 1.3292 0.9110 0.9110 0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21623.74428623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93862422
PAW double counting = 19111.13177902 -18966.82914371
entropy T*S EENTRO = 0.04945664
eigenvalues EBANDS = -2213.85179090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94820724 eV
energy without entropy = -382.99766387 energy(sigma->0) = -382.96469278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2313028E-01 (-0.2148800E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1562425 magnetization
Broyden mixing:
rms(total) = 0.44041E-01 rms(broyden)= 0.43989E-01
rms(prec ) = 0.59784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
2.0700 2.0700 1.1568 1.1568 0.8885 0.7031 0.7031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21630.55227307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09887871
PAW double counting = 19132.10218598 -18987.79188424
entropy T*S EENTRO = 0.05033162
eigenvalues EBANDS = -2207.18946970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92507696 eV
energy without entropy = -382.97540858 energy(sigma->0) = -382.94185417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1673888E-01 (-0.2485425E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1561460 magnetization
Broyden mixing:
rms(total) = 0.37864E-01 rms(broyden)= 0.37805E-01
rms(prec ) = 0.48721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
2.5078 2.5078 1.0758 1.0758 0.8738 0.8738 0.6156 0.6156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21652.19365898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42785524
PAW double counting = 19108.57944251 -18964.20873264
entropy T*S EENTRO = 0.05122966
eigenvalues EBANDS = -2185.92162762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90833809 eV
energy without entropy = -382.95956775 energy(sigma->0) = -382.92541464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3949973E-02 (-0.1651823E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1530381 magnetization
Broyden mixing:
rms(total) = 0.43166E-01 rms(broyden)= 0.42997E-01
rms(prec ) = 0.51780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.6400 2.6400 1.0998 1.0998 0.9469 0.8471 0.8471 0.4452 0.4452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21665.11628006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61393216
PAW double counting = 19085.65218724 -18941.25351440
entropy T*S EENTRO = 0.05116402
eigenvalues EBANDS = -2173.20903080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90438811 eV
energy without entropy = -382.95555213 energy(sigma->0) = -382.92144278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2010549E-03 (-0.3310451E-02)
number of electron 183.9999989 magnetization
augmentation part 6.1530986 magnetization
Broyden mixing:
rms(total) = 0.26747E-01 rms(broyden)= 0.26582E-01
rms(prec ) = 0.33104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
3.0676 2.5743 1.0580 1.0580 1.0417 1.0417 0.7845 0.7845 0.5629 0.3435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21672.72107068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71232509
PAW double counting = 19078.02435040 -18933.61530751
entropy T*S EENTRO = 0.05200168
eigenvalues EBANDS = -2165.71404188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90458917 eV
energy without entropy = -382.95659085 energy(sigma->0) = -382.92192306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6256691E-02 (-0.6376775E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1507528 magnetization
Broyden mixing:
rms(total) = 0.27819E-01 rms(broyden)= 0.27722E-01
rms(prec ) = 0.33170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
3.2822 2.4976 1.2350 1.2350 0.9460 0.9460 1.0018 0.8012 0.5204 0.5204
0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21681.42086201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81003900
PAW double counting = 19067.37123819 -18922.95449744
entropy T*S EENTRO = 0.04962153
eigenvalues EBANDS = -2157.12353886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91084586 eV
energy without entropy = -382.96046739 energy(sigma->0) = -382.92738637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6552778E-02 (-0.8793767E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1509074 magnetization
Broyden mixing:
rms(total) = 0.16534E-01 rms(broyden)= 0.16424E-01
rms(prec ) = 0.20588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
3.7896 2.4835 1.5680 1.3406 0.8936 0.8936 1.0103 1.0103 0.7350 0.4735
0.4735 0.3367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21687.09042698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85529578
PAW double counting = 19062.92382870 -18918.50590965
entropy T*S EENTRO = 0.05177884
eigenvalues EBANDS = -2151.50911907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91739864 eV
energy without entropy = -382.96917748 energy(sigma->0) = -382.93465825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8138816E-02 (-0.2855075E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1501896 magnetization
Broyden mixing:
rms(total) = 0.85724E-02 rms(broyden)= 0.85334E-02
rms(prec ) = 0.11301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
4.3508 2.4808 2.2124 1.1051 1.1051 1.0001 1.0001 0.8761 0.8054 0.8054
0.4517 0.4517 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21693.82021856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89707485
PAW double counting = 19052.30802083 -18907.88618234
entropy T*S EENTRO = 0.05073868
eigenvalues EBANDS = -2144.83212465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92553745 eV
energy without entropy = -382.97627613 energy(sigma->0) = -382.94245034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8039520E-02 (-0.1649750E-03)
number of electron 183.9999989 magnetization
augmentation part 6.1505323 magnetization
Broyden mixing:
rms(total) = 0.46012E-02 rms(broyden)= 0.45887E-02
rms(prec ) = 0.63932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
5.2860 2.4260 2.4260 1.1173 1.0951 1.0951 1.0277 1.0277 0.8162 0.8162
0.7444 0.4509 0.4509 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21698.34205736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91441899
PAW double counting = 19049.53484691 -18905.11207658
entropy T*S EENTRO = 0.05090660
eigenvalues EBANDS = -2140.33676927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93357697 eV
energy without entropy = -382.98448358 energy(sigma->0) = -382.95054584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5963848E-02 (-0.5150003E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1506524 magnetization
Broyden mixing:
rms(total) = 0.33291E-02 rms(broyden)= 0.33276E-02
rms(prec ) = 0.44893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
6.0478 2.6078 2.4558 1.7227 1.1946 1.1946 1.0009 1.0009 0.8057 0.8057
0.8281 0.8281 0.4501 0.4501 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21700.96910004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92054184
PAW double counting = 19049.39205107 -18904.96729491
entropy T*S EENTRO = 0.05093572
eigenvalues EBANDS = -2137.72382824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93954082 eV
energy without entropy = -382.99047654 energy(sigma->0) = -382.95651940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7412386E-02 (-0.4393024E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1503429 magnetization
Broyden mixing:
rms(total) = 0.32747E-02 rms(broyden)= 0.32691E-02
rms(prec ) = 0.39958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
6.6461 3.0694 2.4137 1.5179 1.3508 1.3508 1.0241 1.0241 0.8435 0.8435
0.8466 0.8466 0.8012 0.4505 0.4505 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21702.50092670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91482675
PAW double counting = 19055.43233122 -18911.00766042
entropy T*S EENTRO = 0.05106990
eigenvalues EBANDS = -2136.19374769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94695321 eV
energy without entropy = -382.99802311 energy(sigma->0) = -382.96397651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3209552E-02 (-0.1878495E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1502278 magnetization
Broyden mixing:
rms(total) = 0.18333E-02 rms(broyden)= 0.18225E-02
rms(prec ) = 0.23089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
7.2688 3.6367 2.3184 1.9142 1.9142 1.2304 1.0135 1.0135 1.0000 1.0000
0.8391 0.8391 0.7957 0.7957 0.4505 0.4505 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.02072333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90930860
PAW double counting = 19057.54828346 -18913.12373565
entropy T*S EENTRO = 0.05082853
eigenvalues EBANDS = -2135.67127811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95016276 eV
energy without entropy = -383.00099129 energy(sigma->0) = -382.96710560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3597419E-02 (-0.2656091E-04)
number of electron 183.9999989 magnetization
augmentation part 6.1503597 magnetization
Broyden mixing:
rms(total) = 0.13500E-02 rms(broyden)= 0.13461E-02
rms(prec ) = 0.16130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5970
7.5238 4.0760 2.4318 2.4318 1.3392 1.3392 0.9992 0.9992 1.1794 0.8290
0.8290 0.9912 0.9912 0.7760 0.7760 0.4506 0.4506 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.30450894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90048295
PAW double counting = 19059.96407566 -18915.53929012
entropy T*S EENTRO = 0.05093730
eigenvalues EBANDS = -2135.38261076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95376018 eV
energy without entropy = -383.00469748 energy(sigma->0) = -382.97073928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8608604E-03 (-0.3475639E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1502713 magnetization
Broyden mixing:
rms(total) = 0.96331E-03 rms(broyden)= 0.96310E-03
rms(prec ) = 0.11394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6047
7.7938 4.1612 2.5098 2.5098 1.4172 1.4172 1.0381 1.0381 1.1510 1.1510
0.8427 0.8427 0.9645 0.8164 0.8164 0.7851 0.4506 0.4506 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.42817556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90027161
PAW double counting = 19060.36853800 -18915.94369463
entropy T*S EENTRO = 0.05090432
eigenvalues EBANDS = -2135.25961852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95462104 eV
energy without entropy = -383.00552536 energy(sigma->0) = -382.97158915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5285710E-03 (-0.2308470E-05)
number of electron 183.9999989 magnetization
augmentation part 6.1502159 magnetization
Broyden mixing:
rms(total) = 0.48316E-03 rms(broyden)= 0.47962E-03
rms(prec ) = 0.60628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
7.9624 4.6679 2.5962 2.5962 1.5248 1.5248 1.1199 1.1199 1.0154 1.0154
1.1964 0.8406 0.8406 0.8303 0.8303 0.8269 0.8269 0.4506 0.4506 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.48069436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89965843
PAW double counting = 19059.28408744 -18914.85920724
entropy T*S EENTRO = 0.05090243
eigenvalues EBANDS = -2135.20705006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95514961 eV
energy without entropy = -383.00605205 energy(sigma->0) = -382.97211709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3730864E-03 (-0.9561016E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1501853 magnetization
Broyden mixing:
rms(total) = 0.47304E-03 rms(broyden)= 0.47208E-03
rms(prec ) = 0.55680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6857
8.4257 5.2541 2.7177 2.7177 1.8185 1.8185 1.0475 1.0475 1.1073 1.1073
0.9785 0.9785 0.8440 0.8440 0.9344 0.9344 0.7952 0.7952 0.4506 0.4506
0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.51643588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89965346
PAW double counting = 19059.04226454 -18914.61757771
entropy T*S EENTRO = 0.05088368
eigenvalues EBANDS = -2135.17146451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95552270 eV
energy without entropy = -383.00640638 energy(sigma->0) = -382.97248392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2186797E-03 (-0.8950187E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1501951 magnetization
Broyden mixing:
rms(total) = 0.27453E-03 rms(broyden)= 0.27428E-03
rms(prec ) = 0.32808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6899
8.4102 5.5417 2.9729 2.4713 1.9343 1.9343 1.1161 1.1161 1.1726 1.1726
0.9976 0.9976 1.0941 0.8454 0.8454 0.8548 0.8548 0.8061 0.8061 0.4506
0.4506 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.54751299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89945905
PAW double counting = 19058.66627626 -18914.24164001
entropy T*S EENTRO = 0.05089226
eigenvalues EBANDS = -2135.14036968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95574138 eV
energy without entropy = -383.00663364 energy(sigma->0) = -382.97270546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9355588E-04 (-0.2849524E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1502151 magnetization
Broyden mixing:
rms(total) = 0.12481E-03 rms(broyden)= 0.12397E-03
rms(prec ) = 0.16548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
8.6060 5.8765 3.4705 2.5217 2.3951 1.7008 1.7008 1.0831 1.0831 1.0069
1.0069 1.1349 1.1349 0.8425 0.8425 1.0264 0.8417 0.8417 0.8242 0.8242
0.4506 0.4506 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.55839530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89950487
PAW double counting = 19058.65473043 -18914.23010604
entropy T*S EENTRO = 0.05089566
eigenvalues EBANDS = -2135.12961828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95583493 eV
energy without entropy = -383.00673059 energy(sigma->0) = -382.97280015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7028334E-04 (-0.2719434E-06)
number of electron 183.9999989 magnetization
augmentation part 6.1502215 magnetization
Broyden mixing:
rms(total) = 0.16909E-03 rms(broyden)= 0.16882E-03
rms(prec ) = 0.18916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
8.6676 6.2555 3.7688 2.5358 2.5358 1.8283 1.8283 1.1474 1.1474 1.0118
1.0118 1.1266 1.1266 1.1559 0.8447 0.8447 0.8747 0.8747 0.8750 0.7974
0.7974 0.4506 0.4506 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.57433640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89950941
PAW double counting = 19058.49742447 -18914.07278407
entropy T*S EENTRO = 0.05089346
eigenvalues EBANDS = -2135.11376581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95590522 eV
energy without entropy = -383.00679868 energy(sigma->0) = -382.97286970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2097962E-04 (-0.9949058E-07)
number of electron 183.9999989 magnetization
augmentation part 6.1502138 magnetization
Broyden mixing:
rms(total) = 0.10788E-03 rms(broyden)= 0.10775E-03
rms(prec ) = 0.12012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
8.6846 6.5190 4.1318 2.6261 2.6261 1.9873 1.4019 1.4019 1.2864 1.2864
1.0798 1.0798 1.0321 1.0321 0.8435 0.8435 0.9548 0.9548 0.8223 0.8223
0.8090 0.8090 0.4506 0.4506 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.58054072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89959357
PAW double counting = 19058.64678139 -18914.22213912
entropy T*S EENTRO = 0.05089106
eigenvalues EBANDS = -2135.10766612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95592620 eV
energy without entropy = -383.00681726 energy(sigma->0) = -382.97288988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1106912E-04 (-0.5871952E-07)
number of electron 183.9999989 magnetization
augmentation part 6.1502071 magnetization
Broyden mixing:
rms(total) = 0.50409E-04 rms(broyden)= 0.50269E-04
rms(prec ) = 0.58838E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7933
8.7413 6.7808 4.3470 2.5870 2.5870 1.6729 1.6729 1.7117 1.7117 1.0854
1.0854 1.2268 1.2268 1.0229 1.0229 0.8435 0.8435 0.9591 0.9591 0.8447
0.8447 0.8073 0.8073 0.4506 0.4506 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.58373984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89961025
PAW double counting = 19058.66434097 -18914.23969324
entropy T*S EENTRO = 0.05089090
eigenvalues EBANDS = -2135.10450003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95593726 eV
energy without entropy = -383.00682816 energy(sigma->0) = -382.97290090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7482557E-05 (-0.2750986E-07)
number of electron 183.9999989 magnetization
augmentation part 6.1502071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15348.11544814
-Hartree energ DENC = -21703.58517763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89953374
PAW double counting = 19058.62978452 -18914.20512474
entropy T*S EENTRO = 0.05089229
eigenvalues EBANDS = -2135.10300666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95594475 eV
energy without entropy = -383.00683704 energy(sigma->0) = -382.97290884
--------------------------------------------------------------------------------------------------------
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 -57.5576 2 -57.3968 3 -57.9470 4 -57.6458 5 -57.5096
6 -58.0467 7 -93.0345 8 -93.4993 9 -93.0131 10 -92.7734
11 -92.7208 12 -93.1956 13 -93.6075 14 -93.1398 15 -92.7914
16 -92.7585 17 -79.3373 18 -79.6693 19 -80.4099 20 -80.2241
21 -79.6593 22 -79.8728 23 -80.5353 24 -80.3124 25 -71.9630
26 -72.1511 27 -72.2433 28 -71.9133 29 -72.1303 30 -72.2747
31 -41.6738 32 -41.5800 33 -43.3835 34 -41.1932 35 -41.1501
36 -41.2546 37 -41.7446 38 -41.7795 39 -41.7134 40 -44.7339
41 -44.6714 42 -39.7080 43 -39.7060 44 -39.8339 45 -39.7935
46 -39.6662 47 -39.7687 48 -42.8750 49 -42.8945 50 -42.9552
51 -43.0347 52 -41.8116 53 -41.7477 54 -43.6470 55 -41.5176
56 -41.6423 57 -41.6824 58 -41.8356 59 -41.8650 60 -41.8149
61 -44.8520 62 -44.7533 63 -39.9181 64 -39.8427 65 -39.8172
66 -39.7939 67 -39.7199 68 -39.7719 69 -42.8823 70 -42.8836
71 -43.0030 72 -43.0194
E-fermi : -5.1525 XC(G=0): -1.0184 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0927 2.00000
2 -24.9859 2.00000
3 -24.5418 2.00000
4 -24.4293 2.00000
5 -24.2628 2.00000
6 -24.0294 2.00000
7 -23.7473 2.00000
8 -23.4964 2.00000
9 -20.6877 2.00000
10 -20.4881 2.00000
11 -20.3371 2.00000
12 -20.2984 2.00000
13 -19.5852 2.00000
14 -19.5340 2.00000
15 -17.3704 2.00000
16 -17.2046 2.00000
17 -16.9397 2.00000
18 -16.6746 2.00000
19 -16.5284 2.00000
20 -16.2491 2.00000
21 -13.7672 2.00000
22 -13.5724 2.00000
23 -13.4148 2.00000
24 -13.2105 2.00000
25 -12.8378 2.00000
26 -12.7411 2.00000
27 -12.5970 2.00000
28 -12.4925 2.00000
29 -12.3051 2.00000
30 -12.1277 2.00000
31 -11.7475 2.00000
32 -11.6051 2.00000
33 -11.4158 2.00000
34 -11.3038 2.00000
35 -11.2810 2.00000
36 -11.2412 2.00000
37 -10.5965 2.00000
38 -10.5313 2.00000
39 -10.2925 2.00000
40 -10.1637 2.00000
41 -10.1109 2.00000
42 -9.9055 2.00000
43 -9.8897 2.00000
44 -9.7633 2.00000
45 -9.7224 2.00000
46 -9.6923 2.00000
47 -9.6284 2.00000
48 -9.5333 2.00000
49 -9.4592 2.00000
50 -9.4292 2.00000
51 -9.3681 2.00000
52 -9.2726 2.00000
53 -9.1654 2.00000
54 -9.0713 2.00000
55 -9.0534 2.00000
56 -8.9051 2.00000
57 -8.8653 2.00000
58 -8.6882 2.00000
59 -8.6579 2.00000
60 -8.6144 2.00000
61 -8.5097 2.00000
62 -8.4637 2.00000
63 -8.1975 2.00000
64 -8.1654 2.00000
65 -8.1467 2.00000
66 -8.0392 2.00000
67 -7.9083 2.00000
68 -7.8976 2.00000
69 -7.8511 2.00000
70 -7.7662 2.00000
71 -7.5530 2.00000
72 -7.4883 2.00000
73 -7.4502 2.00000
74 -7.3353 2.00000
75 -7.2350 2.00000
76 -7.1297 2.00000
77 -7.0342 2.00000
78 -6.9994 2.00000
79 -6.9185 2.00000
80 -6.8537 2.00000
81 -6.8219 2.00000
82 -6.7327 2.00000
83 -6.6946 2.00000
84 -6.5258 2.00000
85 -6.1682 2.00000
86 -6.0503 2.00000
87 -5.9074 2.00000
88 -5.8527 2.00001
89 -5.3675 2.06256
90 -5.3556 2.05331
91 -5.3223 2.00313
92 -5.2821 1.88099
93 -0.8408 -0.00000
94 -0.7456 -0.00000
95 -0.3981 -0.00000
96 -0.2693 -0.00000
97 -0.1809 -0.00000
98 -0.1121 -0.00000
99 -0.0289 -0.00000
100 0.0223 -0.00000
101 0.1677 -0.00000
102 0.2518 0.00000
103 0.2741 0.00000
104 0.3459 0.00000
105 0.3867 0.00000
106 0.4213 0.00000
107 0.5243 0.00000
108 0.5668 0.00000
109 0.5925 0.00000
110 0.6264 0.00000
111 0.6792 0.00000
112 0.6811 0.00000
113 0.7048 0.00000
114 0.7217 0.00000
115 0.7612 0.00000
116 0.8034 0.00000
117 0.8137 0.00000
118 0.8364 0.00000
119 0.8566 0.00000
120 0.8824 0.00000
121 0.9125 0.00000
122 0.9337 0.00000
123 0.9744 0.00000
124 1.0657 0.00000
125 1.0791 0.00000
126 1.0910 0.00000
127 1.1161 0.00000
128 1.1424 0.00000
129 1.1494 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 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 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.240 -3.066 0.100 0.202 -0.039 0.015 0.031 -0.006
-3.066 1.326 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.038 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -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 4845.54241 4650.57272 5851.98753 724.90886 -473.09778 1226.11617
Hartree 6789.09055 6786.13191 8128.36540 628.01470 -401.55879 1178.46212
E(xc) -724.29867 -724.80165 -724.58489 0.27125 -0.30576 0.05839
Local -13623.37818-13426.12257-15950.81817 -1346.70156 852.80934 -2407.22739
n-local -65.38060 -62.52845 -64.11210 -0.91767 -0.20622 -2.24048
augment 10.84281 10.15595 10.05302 -0.30115 1.44029 0.00798
Kinetic 2749.41557 2743.91690 2727.45149 -4.07719 21.61948 6.74635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4033633 -9.9124512 -8.8949772 1.1972367 0.7005606 1.9231292
in kB -0.9619051 -1.7646116 -1.5834812 0.2131317 0.1247136 0.3423549
external PRESSURE = -1.4366660 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.635E+02 0.184E+03 0.284E+02 -.632E+02 -.181E+03 -.281E+02 -.309E+00 -.304E+01 -.269E+00 0.173E-05 -.487E-04 -.137E-04
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0.880E+02 -.191E+02 -.268E+02 -.948E+02 0.214E+02 0.257E+02 0.676E+01 -.225E+01 0.114E+01 -.125E-03 0.537E-04 -.179E-04
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-.391E+02 -.634E+02 0.766E+02 0.421E+02 0.702E+02 -.795E+02 -.303E+01 -.679E+01 0.292E+01 0.130E-04 0.250E-06 -.198E-04
0.117E+02 -.593E+01 -.859E+02 -.118E+02 0.495E+01 0.915E+02 0.403E+00 0.119E+01 -.531E+01 0.135E-04 0.155E-05 0.161E-04
0.257E+02 0.268E+02 -.227E+01 -.285E+02 -.312E+02 -.428E-01 0.290E+01 0.419E+01 0.237E+01 0.232E-04 -.603E-05 0.692E-05
0.377E+02 -.714E+02 -.109E+02 -.401E+02 0.762E+02 0.989E+01 0.243E+01 -.469E+01 0.105E+01 0.126E-04 0.679E-06 0.118E-04
0.103E+02 -.829E+02 0.141E+02 -.104E+02 0.879E+02 -.162E+02 0.172E+00 -.493E+01 0.213E+01 0.191E-05 -.341E-04 0.152E-04
0.313E+01 -.367E+02 -.737E+02 -.290E+01 0.373E+02 0.791E+02 -.227E+00 -.559E+00 -.532E+01 0.227E-05 -.196E-04 0.261E-04
0.610E+02 -.171E+02 -.197E+00 -.658E+02 0.148E+02 -.906E+00 0.474E+01 0.232E+01 0.110E+01 0.860E-05 -.183E-04 0.116E-04
-.367E+02 -.897E+02 0.872E+02 0.387E+02 0.960E+02 -.922E+02 -.204E+01 -.627E+01 0.504E+01 0.186E-05 -.209E-04 -.255E-04
-.385E+02 -.908E+02 -.711E+02 0.388E+02 0.968E+02 0.768E+02 -.337E+00 -.605E+01 -.569E+01 -.932E-05 -.216E-04 0.204E-04
-.492E+02 0.156E+02 0.521E+02 0.500E+02 -.158E+02 -.551E+02 -.725E+00 0.154E+00 0.298E+01 0.354E-05 -.113E-04 0.117E-04
-.738E+02 0.261E+02 -.192E+02 0.763E+02 -.269E+02 0.209E+02 -.244E+01 0.836E+00 -.171E+01 -.148E-04 -.162E-04 -.544E-05
0.354E+02 0.475E+02 0.141E+01 -.381E+02 -.489E+02 -.422E+00 0.263E+01 0.133E+01 -.984E+00 0.213E-04 0.254E-05 0.748E-05
0.467E+01 0.343E+01 0.549E+02 -.521E+01 -.166E+01 -.574E+02 0.545E+00 -.178E+01 0.248E+01 0.199E-04 -.609E-05 0.218E-04
0.309E+02 -.525E-01 -.323E+02 -.332E+02 0.208E+01 0.326E+02 0.232E+01 -.202E+01 -.214E+00 0.486E-04 -.166E-04 -.699E-05
0.159E+02 0.599E+02 -.261E+02 -.170E+02 -.628E+02 0.265E+02 0.110E+01 0.286E+01 -.403E+00 0.363E-04 0.180E-04 -.281E-04
-.310E+02 -.572E+02 -.568E+02 0.323E+02 0.641E+02 0.585E+02 -.131E+01 -.684E+01 -.169E+01 -.101E-04 -.729E-04 -.384E-04
-.779E+02 0.580E+02 -.458E+02 0.835E+02 -.621E+02 0.473E+02 -.565E+01 0.413E+01 -.150E+01 -.551E-04 0.431E-04 -.499E-04
-.719E+02 0.123E+02 0.653E+02 0.770E+02 -.108E+02 -.701E+02 -.517E+01 -.156E+01 0.477E+01 -.140E-04 0.237E-04 0.404E-04
-.365E+02 0.842E+02 -.328E+02 0.385E+02 -.896E+02 0.371E+02 -.195E+01 0.538E+01 -.434E+01 -.903E-05 0.548E-04 0.375E-05
-----------------------------------------------------------------------------------------------
0.361E+02 -.569E+02 -.318E+02 0.242E-12 0.327E-12 -.178E-12 -.360E+02 0.569E+02 0.319E+02 0.925E-03 -.118E-02 -.168E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.62620 10.51635 5.03116 0.002427 -0.001730 -0.000082
8.18526 7.91281 4.29828 -0.001966 -0.002348 0.002453
4.27903 9.09185 3.54998 -0.000596 0.000772 -0.001707
19.19207 12.80446 7.15793 0.235983 0.088005 0.009881
16.37625 11.67961 7.24571 0.092586 -0.194229 0.281508
17.68191 15.54200 7.15691 0.006575 -0.007526 -0.003095
8.24471 9.77661 4.40412 -0.002744 0.003615 0.002044
5.22587 10.68596 3.81596 0.007080 -0.000963 0.004727
10.98796 10.76063 5.54327 -0.060722 0.042104 -0.023253
13.62187 9.44390 5.52748 0.053048 0.262326 -0.085740
11.41512 8.41949 7.41656 -0.044490 -0.096493 0.011154
18.03230 11.53207 6.45146 0.179043 0.061075 0.129642
19.11049 14.53312 6.48612 0.022926 0.054784 -0.019696
18.90368 8.46860 6.38716 0.036700 -0.068008 -0.012222
16.96101 6.43876 5.33084 -0.055832 0.067175 0.002004
16.80229 7.36051 8.25264 0.075349 -0.012746 0.114611
8.62185 10.43865 2.93693 -0.002993 -0.013848 -0.009412
9.44282 10.18374 5.46774 -0.025986 0.014189 0.003473
5.96071 11.20419 2.40212 0.002311 0.010261 0.001256
4.16490 11.90765 4.21983 -0.001411 -0.000772 0.006357
17.91423 11.69144 4.80507 -0.040534 0.029438 0.099407
18.58750 10.02629 6.80292 0.068037 0.018762 -0.006152
18.98040 14.31684 4.82880 0.014661 -0.007765 -0.001549
20.53768 15.36100 6.72102 0.012299 0.024375 -0.006831
12.01823 9.49836 6.17405 -0.092423 -0.059179 -0.040529
10.54401 9.17407 8.69387 -0.013433 -0.006501 0.025852
14.18609 11.08468 5.54470 -0.466177 -0.082887 -0.053240
17.54407 7.42791 6.65877 -0.006181 -0.016380 -0.035421
17.86228 7.73564 9.55694 0.015427 0.004738 -0.005080
18.00726 5.18685 4.76842 -0.011562 -0.011161 -0.003890
6.27787 9.94397 5.90823 -0.001255 0.002001 -0.001921
6.86150 11.53305 5.39366 0.002270 -0.000862 -0.004286
7.85614 10.84066 2.47547 -0.001464 0.000617 -0.004708
8.03049 7.45336 5.28591 -0.003569 -0.006608 0.003679
9.13671 7.53222 3.89690 0.000842 -0.004941 0.000127
7.38194 7.57094 3.62791 -0.001367 0.002199 -0.000174
3.48362 9.21565 2.79905 -0.000866 0.003151 -0.000486
3.81293 8.73685 4.48280 -0.000872 0.005098 -0.002383
4.95119 8.29579 3.19565 -0.003677 -0.004119 -0.000197
5.40521 11.66471 1.75355 -0.005527 0.002595 -0.000644
3.31339 11.66136 4.61113 -0.003467 -0.009888 0.004189
11.47850 11.16007 4.19707 -0.017008 -0.010513 -0.021526
10.95453 11.93665 6.46003 0.007544 0.003302 0.009478
14.38390 8.43796 6.33850 -0.012643 0.083726 -0.066511
13.72759 9.11242 4.09138 -0.085269 -0.265270 -0.253256
10.47560 7.43593 6.80680 -0.015084 -0.021089 0.015903
12.60319 7.73409 7.99843 0.003208 0.003779 0.000964
9.59704 9.50401 8.52737 -0.035845 0.011577 -0.001355
11.02467 9.78199 9.35175 0.005754 0.026447 0.033281
14.97216 11.35550 4.96126 0.045520 -0.043413 -0.401007
14.34453 11.52147 6.44995 -0.540525 0.056941 -0.105312
19.05518 12.82991 8.25252 0.017460 -0.011737 -0.015276
20.20832 12.42709 6.97239 0.216161 0.061345 0.017136
18.29288 12.53371 4.47043 -0.047467 -0.022928 0.006151
16.31341 11.45626 8.31439 0.316489 0.215762 0.269602
15.80612 10.87774 6.77869 0.105494 -0.197081 0.057171
15.87550 12.63122 7.02688 0.038911 0.100394 0.078285
17.65877 16.55085 6.71612 0.005510 -0.008931 -0.000476
17.74311 15.65263 8.25110 0.001649 0.001666 -0.002035
16.71943 15.05951 6.92934 -0.000619 0.002567 -0.000124
19.22044 15.06548 4.25988 -0.003469 -0.006235 -0.002772
20.54801 16.06151 7.39052 0.001247 0.009580 -0.000415
19.25043 8.37072 4.93531 -0.003156 -0.000617 0.007604
20.08015 8.06502 7.20868 0.010650 -0.004966 0.005826
15.70532 5.80395 5.82405 0.007416 -0.008961 -0.000223
16.71254 7.30017 4.13907 0.003963 -0.012024 0.009699
15.69127 8.34911 8.35640 0.002808 0.006540 0.028647
16.28776 5.97205 8.43253 -0.003897 -0.002557 -0.013022
18.05767 8.70782 9.78520 -0.012731 -0.034561 -0.013301
18.67268 7.15381 9.75782 -0.019912 0.013240 -0.005839
18.74650 5.41091 4.10745 0.018786 -0.000838 -0.022397
18.29406 4.43390 5.38878 0.010605 -0.033472 0.005433
-----------------------------------------------------------------------------------
total drift: 0.056956 -0.031979 0.022267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9559447472 eV
energy without entropy= -383.0068370378 energy(sigma->0) = -382.97290884
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.193
4 0.673 1.503 0.013 2.190
5 0.677 1.530 0.018 2.226
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 0.962 0.267 1.906
10 0.682 0.994 0.240 1.916
11 0.680 0.985 0.238 1.903
12 0.667 0.975 0.346 1.988
13 0.672 0.960 0.318 1.951
14 0.674 0.967 0.276 1.917
15 0.679 0.981 0.237 1.897
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.946 0.010 4.200
22 1.234 2.980 0.005 4.219
23 1.241 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.203 0.006 3.183
26 0.963 2.238 0.014 3.215
27 0.975 2.228 0.015 3.218
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.235 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 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.161 0.004 0.000 0.166
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.165
56 0.164 0.003 0.000 0.167
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 0.152 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.85 3.05 92.04
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 721.667
User time (sec): 642.188
System time (sec): 79.479
Elapsed time (sec): 723.739
Maximum memory used (kb): 1304752.
Average memory used (kb): N/A
Minor page faults: 386850
Major page faults: 0
Voluntary context switches: 13649