iterations/neb0_image06_iter63_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 11:12:01
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 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.270 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.642 0.482- 53 1.10 52 1.11 13 1.87 12 1.88
5 0.561 0.581 0.515- 55 1.08 57 1.09 56 1.11 12 1.85
6 0.593 0.776 0.480- 59 1.10 60 1.10 58 1.10 13 1.89
7 0.271 0.489 0.288- 17 1.65 18 1.65 2 1.86 1 1.87
8 0.171 0.535 0.250- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.360 0.538 0.364- 42 1.49 43 1.50 18 1.63 25 1.74
10 0.444 0.471 0.345- 44 1.49 45 1.51 25 1.72 27 1.73
11 0.376 0.420 0.489- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.611 0.577 0.445- 22 1.64 21 1.67 5 1.85 4 1.88
13 0.643 0.728 0.436- 24 1.67 23 1.68 4 1.87 6 1.89
14 0.635 0.422 0.431- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.568 0.322 0.361- 65 1.49 66 1.50 30 1.72 28 1.77
16 0.563 0.367 0.555- 67 1.48 68 1.49 29 1.75 28 1.76
17 0.284 0.519 0.189- 33 0.98 7 1.65
18 0.309 0.513 0.362- 9 1.63 7 1.65
19 0.196 0.562 0.156- 40 0.97 8 1.67
20 0.136 0.595 0.279- 41 0.97 8 1.66
21 0.595 0.587 0.339- 54 0.98 12 1.67
22 0.630 0.501 0.459- 14 1.64 12 1.64
23 0.638 0.716 0.326- 61 0.97 13 1.68
24 0.688 0.775 0.450- 62 0.96 13 1.67
25 0.394 0.472 0.400- 10 1.72 9 1.74 11 1.76
26 0.348 0.459 0.575- 48 1.01 49 1.02 11 1.72
27 0.452 0.555 0.329- 51 0.98 50 1.03 10 1.73
28 0.588 0.372 0.449- 14 1.74 16 1.76 15 1.77
29 0.599 0.386 0.643- 70 1.01 69 1.02 16 1.75
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.72
31 0.207 0.498 0.389- 1 1.10
32 0.226 0.577 0.353- 1 1.10
33 0.259 0.542 0.159- 17 0.98
34 0.265 0.372 0.349- 2 1.10
35 0.302 0.376 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.113 0.462 0.182- 3 1.10
38 0.124 0.438 0.294- 3 1.10
39 0.162 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.107 0.581 0.305- 20 0.97
42 0.376 0.558 0.274- 9 1.49
43 0.363 0.596 0.426- 9 1.50
44 0.477 0.438 0.404- 10 1.49
45 0.447 0.435 0.257- 10 1.51
46 0.345 0.369 0.454- 11 1.49
47 0.417 0.388 0.528- 11 1.49
48 0.317 0.476 0.565- 26 1.01
49 0.364 0.490 0.619- 26 1.02
50 0.485 0.567 0.315- 27 1.03
51 0.441 0.586 0.375- 27 0.98
52 0.646 0.644 0.555- 4 1.11
53 0.688 0.631 0.475- 4 1.10
54 0.609 0.624 0.307- 21 0.98
55 0.566 0.588 0.586- 5 1.08
56 0.545 0.532 0.502- 5 1.11
57 0.537 0.619 0.491- 5 1.09
58 0.592 0.826 0.451- 6 1.10
59 0.595 0.782 0.553- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.286- 23 0.97
62 0.688 0.806 0.498- 24 0.96
63 0.644 0.417 0.333- 14 1.50
64 0.673 0.399 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.50
67 0.526 0.416 0.565- 16 1.48
68 0.546 0.297 0.567- 16 1.49
69 0.604 0.435 0.658- 29 1.02
70 0.626 0.357 0.656- 29 1.01
71 0.627 0.270 0.277- 30 1.02
72 0.612 0.220 0.361- 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)
0.217762560 0.526263150 0.329882620
0.270231450 0.395658050 0.283279080
0.139919380 0.455031080 0.231523730
0.652426430 0.642356340 0.482301980
0.560601800 0.581172350 0.514965150
0.592917400 0.775563500 0.480300850
0.271069800 0.488818980 0.288165680
0.171114190 0.534960890 0.249669670
0.360488440 0.538037130 0.363508230
0.443982210 0.470713990 0.345411390
0.376447870 0.420121020 0.488880430
0.611269740 0.577312310 0.444900420
0.642775410 0.728053370 0.435836330
0.634610220 0.422274980 0.430918700
0.568038360 0.321923520 0.360545690
0.562956470 0.367179190 0.554804460
0.283926680 0.518864870 0.188784870
0.308783400 0.513214800 0.361633290
0.195700920 0.562348020 0.156386380
0.135533280 0.594927610 0.278712030
0.595009600 0.587097200 0.339226170
0.630251630 0.501205460 0.458750010
0.637803970 0.715547930 0.325703280
0.688066150 0.775146230 0.449651990
0.393565710 0.471713990 0.399857670
0.348425320 0.458984960 0.574732690
0.452387450 0.555257280 0.329442080
0.587872510 0.372402370 0.448946390
0.598903650 0.385967280 0.642838260
0.602507310 0.259300730 0.321829540
0.206680800 0.498039190 0.388961680
0.226386320 0.576899640 0.353450550
0.259302160 0.542199250 0.159341580
0.264878820 0.372433440 0.348904660
0.301887260 0.376408400 0.256451340
0.243510330 0.378715910 0.238190190
0.113348380 0.461554940 0.181686190
0.124297500 0.438064540 0.294043780
0.161844310 0.414504040 0.208290910
0.176897530 0.584481570 0.112491770
0.107271030 0.581008350 0.304803680
0.376309060 0.558497920 0.273681400
0.363119690 0.596303390 0.426412770
0.477163610 0.437646850 0.404385760
0.447028050 0.434806040 0.257277740
0.345075460 0.368812440 0.454080570
0.416781780 0.387934950 0.528214810
0.316891970 0.475519370 0.564731380
0.364003160 0.489742360 0.618917980
0.484737770 0.567408710 0.314542190
0.440643280 0.585945480 0.374728850
0.645535590 0.643951580 0.554674850
0.688201900 0.631131200 0.474893470
0.608850890 0.623998940 0.306684570
0.566230470 0.587666920 0.585782290
0.545191350 0.531674480 0.502349940
0.537464340 0.619120960 0.490651750
0.591669980 0.826196370 0.451189510
0.594710460 0.781992500 0.553100650
0.560429770 0.752211390 0.465744500
0.643465740 0.752789360 0.285987430
0.687944470 0.806144560 0.498480560
0.644458830 0.416548610 0.333270090
0.673324950 0.399377090 0.485009070
0.526221890 0.289653930 0.393148720
0.559760720 0.365077600 0.280300160
0.526053030 0.415892770 0.564791260
0.545981860 0.297474800 0.566710670
0.604399490 0.434719890 0.658152370
0.626051980 0.357492900 0.656114390
0.626797070 0.269810980 0.276850740
0.611525610 0.220030900 0.360941850
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)
0.21776256 0.52626315 0.32988262
0.27023145 0.39565805 0.28327908
0.13991938 0.45503108 0.23152373
0.65242643 0.64235634 0.48230198
0.56060180 0.58117235 0.51496515
0.59291740 0.77556350 0.48030085
0.27106980 0.48881898 0.28816568
0.17111419 0.53496089 0.24966967
0.36048844 0.53803713 0.36350823
0.44398221 0.47071399 0.34541139
0.37644787 0.42012102 0.48888043
0.61126974 0.57731231 0.44490042
0.64277541 0.72805337 0.43583633
0.63461022 0.42227498 0.43091870
0.56803836 0.32192352 0.36054569
0.56295647 0.36717919 0.55480446
0.28392668 0.51886487 0.18878487
0.30878340 0.51321480 0.36163329
0.19570092 0.56234802 0.15638638
0.13553328 0.59492761 0.27871203
0.59500960 0.58709720 0.33922617
0.63025163 0.50120546 0.45875001
0.63780397 0.71554793 0.32570328
0.68806615 0.77514623 0.44965199
0.39356571 0.47171399 0.39985767
0.34842532 0.45898496 0.57473269
0.45238745 0.55525728 0.32944208
0.58787251 0.37240237 0.44894639
0.59890365 0.38596728 0.64283826
0.60250731 0.25930073 0.32182954
0.20668080 0.49803919 0.38896168
0.22638632 0.57689964 0.35345055
0.25930216 0.54219925 0.15934158
0.26487882 0.37243344 0.34890466
0.30188726 0.37640840 0.25645134
0.24351033 0.37871591 0.23819019
0.11334838 0.46155494 0.18168619
0.12429750 0.43806454 0.29404378
0.16184431 0.41450404 0.20829091
0.17689753 0.58448157 0.11249177
0.10727103 0.58100835 0.30480368
0.37630906 0.55849792 0.27368140
0.36311969 0.59630339 0.42641277
0.47716361 0.43764685 0.40438576
0.44702805 0.43480604 0.25727774
0.34507546 0.36881244 0.45408057
0.41678178 0.38793495 0.52821481
0.31689197 0.47551937 0.56473138
0.36400316 0.48974236 0.61891798
0.48473777 0.56740871 0.31454219
0.44064328 0.58594548 0.37472885
0.64553559 0.64395158 0.55467485
0.68820190 0.63113120 0.47489347
0.60885089 0.62399894 0.30668457
0.56623047 0.58766692 0.58578229
0.54519135 0.53167448 0.50234994
0.53746434 0.61912096 0.49065175
0.59166998 0.82619637 0.45118951
0.59471046 0.78199250 0.55310065
0.56042977 0.75221139 0.46574450
0.64346574 0.75278936 0.28598743
0.68794447 0.80614456 0.49848056
0.64445883 0.41654861 0.33327009
0.67332495 0.39937709 0.48500907
0.52622189 0.28965393 0.39314872
0.55976072 0.36507760 0.28030016
0.52605303 0.41589277 0.56479126
0.54598186 0.29747480 0.56671067
0.60439949 0.43471989 0.65815237
0.62605198 0.35749290 0.65611439
0.62679707 0.26981098 0.27685074
0.61152561 0.22003090 0.36094185
position of ions in cartesian coordinates (Angst):
6.53287680 10.52526300 4.94823930
8.10694350 7.91316100 4.24918620
4.19758140 9.10062160 3.47285595
19.57279290 12.84712680 7.23452970
16.81805400 11.62344700 7.72447725
17.78752200 15.51127000 7.20451275
8.13209400 9.77637960 4.32248520
5.13342570 10.69921780 3.74504505
10.81465320 10.76074260 5.45262345
13.31946630 9.41427980 5.18117085
11.29343610 8.40242040 7.33320645
18.33809220 11.54624620 6.67350630
19.28326230 14.56106740 6.53754495
19.03830660 8.44549960 6.46378050
17.04115080 6.43847040 5.40818535
16.88869410 7.34358380 8.32206690
8.51780040 10.37729740 2.83177305
9.26350200 10.26429600 5.42449935
5.87102760 11.24696040 2.34579570
4.06599840 11.89855220 4.18068045
17.85028800 11.74194400 5.08839255
18.90754890 10.02410920 6.88125015
19.13411910 14.31095860 4.88554920
20.64198450 15.50292460 6.74477985
11.80697130 9.43427980 5.99786505
10.45275960 9.17969920 8.62099035
13.57162350 11.10514560 4.94163120
17.63617530 7.44804740 6.73419585
17.96710950 7.71934560 9.64257390
18.07521930 5.18601460 4.82744310
6.20042400 9.96078380 5.83442520
6.79158960 11.53799280 5.30175825
7.77906480 10.84398500 2.39012370
7.94636460 7.44866880 5.23356990
9.05661780 7.52816800 3.84677010
7.30530990 7.57431820 3.57285285
3.40045140 9.23109880 2.72529285
3.72892500 8.76129080 4.41065670
4.85532930 8.29008080 3.12436365
5.30692590 11.68963140 1.68737655
3.21813090 11.62016700 4.57205520
11.28927180 11.16995840 4.10522100
10.89359070 11.92606780 6.39619155
14.31490830 8.75293700 6.06578640
13.41084150 8.69612080 3.85916610
10.35226380 7.37624880 6.81120855
12.50345340 7.75869900 7.92322215
9.50675910 9.51038740 8.47097070
10.92009480 9.79484720 9.28376970
14.54213310 11.34817420 4.71813285
13.21929840 11.71890960 5.62093275
19.36606770 12.87903160 8.32012275
20.64605700 12.62262400 7.12340205
18.26552670 12.47997880 4.60026855
16.98691410 11.75333840 8.78673435
16.35574050 10.63348960 7.53524910
16.12393020 12.38241920 7.35977625
17.75009940 16.52392740 6.76784265
17.84131380 15.63985000 8.29650975
16.81289310 15.04422780 6.98616750
19.30397220 15.05578720 4.28981145
20.63833410 16.12289120 7.47720840
19.33376490 8.33097220 4.99905135
20.19974850 7.98754180 7.27513605
15.78665670 5.79307860 5.89723080
16.79282160 7.30155200 4.20450240
15.78159090 8.31785540 8.47186890
16.37945580 5.94949600 8.50066005
18.13198470 8.69439780 9.87228555
18.78155940 7.14985800 9.84171585
18.80391210 5.39621960 4.15276110
18.34576830 4.40061800 5.41412775
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449563E+04 (-0.4424407E+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 = 14785.80340479
-Hartree energ DENC = -20299.12735213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21673668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03350976
eigenvalues EBANDS = -1107.21309946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.56315182 eV
energy without entropy = 1449.52964207 energy(sigma->0) = 1449.55198190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218125E+04 (-0.1141196E+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 = 14785.80340479
-Hartree energ DENC = -20299.12735213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21673668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03890670
eigenvalues EBANDS = -2325.34322912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.43841910 eV
energy without entropy = 231.39951240 energy(sigma->0) = 231.42545020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5954980E+03 (-0.5919686E+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 = 14785.80340479
-Hartree energ DENC = -20299.12735213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21673668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02253265
eigenvalues EBANDS = -2920.82486157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.05958739 eV
energy without entropy = -364.08212004 energy(sigma->0) = -364.06709827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6899761E+02 (-0.6873505E+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 = 14785.80340479
-Hartree energ DENC = -20299.12735213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21673668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01577607
eigenvalues EBANDS = -2989.81571726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.05719966 eV
energy without entropy = -433.07297574 energy(sigma->0) = -433.06245836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1530252E+01 (-0.1527571E+01)
number of electron 183.9999875 magnetization
augmentation part 8.3052800 magnetization
Broyden mixing:
rms(total) = 0.42798E+01 rms(broyden)= 0.42774E+01
rms(prec ) = 0.44402E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -20299.12735213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21673668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01574424
eigenvalues EBANDS = -2991.34593694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.58745118 eV
energy without entropy = -434.60319542 energy(sigma->0) = -434.59269926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4621766E+02 (-0.1508190E+02)
number of electron 183.9999902 magnetization
augmentation part 6.3971441 magnetization
Broyden mixing:
rms(total) = 0.20949E+01 rms(broyden)= 0.20942E+01
rms(prec ) = 0.21333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -20729.23750146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.58128120
PAW double counting = 10148.62718105 -10003.15816481
entropy T*S EENTRO = 0.05663603
eigenvalues EBANDS = -2535.28433284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.36979044 eV
energy without entropy = -388.42642647 energy(sigma->0) = -388.38866912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3469809E+01 (-0.1323696E+01)
number of electron 183.9999906 magnetization
augmentation part 6.1136055 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -20872.09242731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.75152565
PAW double counting = 15076.10154608 -14931.34961063
entropy T*S EENTRO = 0.02928096
eigenvalues EBANDS = -2396.38540615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.89998101 eV
energy without entropy = -384.92926197 energy(sigma->0) = -384.90974133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1442277E+01 (-0.2201182E+00)
number of electron 183.9999904 magnetization
augmentation part 6.1965956 magnetization
Broyden mixing:
rms(total) = 0.44468E+00 rms(broyden)= 0.44460E+00
rms(prec ) = 0.46418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.2502 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -20946.02805499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.75831456
PAW double counting = 17293.17483995 -17148.65794321
entropy T*S EENTRO = 0.04085180
eigenvalues EBANDS = -2324.79082266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45770417 eV
energy without entropy = -383.49855596 energy(sigma->0) = -383.47132143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5558374E+00 (-0.1554040E+00)
number of electron 183.9999904 magnetization
augmentation part 6.1744885 magnetization
Broyden mixing:
rms(total) = 0.12891E+00 rms(broyden)= 0.12877E+00
rms(prec ) = 0.14713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
2.2992 1.0932 0.9330 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21028.08559077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85195646
PAW double counting = 18969.28368659 -18825.06071770
entropy T*S EENTRO = 0.03400186
eigenvalues EBANDS = -2245.97031360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90186678 eV
energy without entropy = -382.93586864 energy(sigma->0) = -382.91320073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6829717E-01 (-0.1797023E-01)
number of electron 183.9999904 magnetization
augmentation part 6.1682214 magnetization
Broyden mixing:
rms(total) = 0.96638E-01 rms(broyden)= 0.96523E-01
rms(prec ) = 0.11364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2153
2.3040 1.1352 0.9848 0.8263 0.8263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21046.86499382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38127019
PAW double counting = 19075.19843611 -18930.94993821
entropy T*S EENTRO = 0.04273702
eigenvalues EBANDS = -2227.68619128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83356961 eV
energy without entropy = -382.87630663 energy(sigma->0) = -382.84781528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2370186E-01 (-0.2480199E-01)
number of electron 183.9999904 magnetization
augmentation part 6.1585975 magnetization
Broyden mixing:
rms(total) = 0.97490E-01 rms(broyden)= 0.97284E-01
rms(prec ) = 0.11406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
2.2027 1.4785 1.0898 1.0898 0.8375 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21057.10400409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60040519
PAW double counting = 19092.15567228 -18947.87839338
entropy T*S EENTRO = 0.04415849
eigenvalues EBANDS = -2217.67281662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80986775 eV
energy without entropy = -382.85402624 energy(sigma->0) = -382.82458725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2884059E-01 (-0.8203485E-02)
number of electron 183.9999905 magnetization
augmentation part 6.1634467 magnetization
Broyden mixing:
rms(total) = 0.55998E-01 rms(broyden)= 0.55819E-01
rms(prec ) = 0.69857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
1.9897 1.9897 1.0722 1.0722 0.7892 0.7892 0.3277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21071.49217048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81060305
PAW double counting = 19066.68893690 -18922.35532214
entropy T*S EENTRO = 0.05479518
eigenvalues EBANDS = -2203.53298006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78102716 eV
energy without entropy = -382.83582235 energy(sigma->0) = -382.79929223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1251554E-01 (-0.1546852E-02)
number of electron 183.9999905 magnetization
augmentation part 6.1602390 magnetization
Broyden mixing:
rms(total) = 0.37184E-01 rms(broyden)= 0.37152E-01
rms(prec ) = 0.50027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
2.1990 2.1990 1.1676 1.1676 0.9028 0.7916 0.7916 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21082.92587821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01172380
PAW double counting = 19063.21445862 -18918.85641500
entropy T*S EENTRO = 0.05121619
eigenvalues EBANDS = -2192.30872741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76851163 eV
energy without entropy = -382.81972782 energy(sigma->0) = -382.78558369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.6609277E-02 (-0.1147680E-02)
number of electron 183.9999904 magnetization
augmentation part 6.1568839 magnetization
Broyden mixing:
rms(total) = 0.24163E-01 rms(broyden)= 0.24099E-01
rms(prec ) = 0.35008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.6031 2.6031 1.1104 1.1104 0.9419 0.9419 0.8016 0.7124 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21098.37905241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25080848
PAW double counting = 19055.06971072 -18910.68224395
entropy T*S EENTRO = 0.04964339
eigenvalues EBANDS = -2177.11587897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76190235 eV
energy without entropy = -382.81154575 energy(sigma->0) = -382.77845015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1045529E-02 (-0.9739891E-03)
number of electron 183.9999905 magnetization
augmentation part 6.1559305 magnetization
Broyden mixing:
rms(total) = 0.24016E-01 rms(broyden)= 0.23956E-01
rms(prec ) = 0.30766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.8784 2.6362 1.1558 1.1558 0.9879 0.9879 0.7555 0.7555 0.3484 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21111.72765070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42562623
PAW double counting = 19034.04200493 -18889.62944505
entropy T*S EENTRO = 0.05055200
eigenvalues EBANDS = -2163.96914567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76294788 eV
energy without entropy = -382.81349988 energy(sigma->0) = -382.77979855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2873443E-02 (-0.4155131E-03)
number of electron 183.9999905 magnetization
augmentation part 6.1555670 magnetization
Broyden mixing:
rms(total) = 0.16273E-01 rms(broyden)= 0.16210E-01
rms(prec ) = 0.21998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
3.3174 2.5171 1.2086 1.2086 0.9993 0.9993 0.8606 0.8606 0.6696 0.3394
0.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21118.22842744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50151163
PAW double counting = 19025.54581485 -18881.12542709
entropy T*S EENTRO = 0.05130946
eigenvalues EBANDS = -2157.55571312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76582132 eV
energy without entropy = -382.81713078 energy(sigma->0) = -382.78292448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7876339E-02 (-0.2302769E-03)
number of electron 183.9999905 magnetization
augmentation part 6.1547287 magnetization
Broyden mixing:
rms(total) = 0.11890E-01 rms(broyden)= 0.11859E-01
rms(prec ) = 0.16183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
3.9156 2.4313 1.8297 1.1541 1.1541 1.0835 1.0835 0.8039 0.8039 0.6069
0.3391 0.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21125.76253339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56382418
PAW double counting = 19015.48784355 -18871.05913857
entropy T*S EENTRO = 0.04890362
eigenvalues EBANDS = -2150.09770745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77369766 eV
energy without entropy = -382.82260128 energy(sigma->0) = -382.78999887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1220056E-01 (-0.2621205E-03)
number of electron 183.9999905 magnetization
augmentation part 6.1543065 magnetization
Broyden mixing:
rms(total) = 0.69089E-02 rms(broyden)= 0.69023E-02
rms(prec ) = 0.91117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
4.5643 2.4873 2.1723 1.2981 1.0979 1.0979 0.9105 0.9105 0.8189 0.8189
0.6358 0.3390 0.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21134.47104454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62163767
PAW double counting = 19008.22866520 -18863.79772750
entropy T*S EENTRO = 0.04888606
eigenvalues EBANDS = -2141.46142549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78589822 eV
energy without entropy = -382.83478427 energy(sigma->0) = -382.80219357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6311897E-02 (-0.1226885E-03)
number of electron 183.9999905 magnetization
augmentation part 6.1546314 magnetization
Broyden mixing:
rms(total) = 0.50353E-02 rms(broyden)= 0.50317E-02
rms(prec ) = 0.65471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
5.2475 2.4294 2.4294 1.2274 1.1926 1.1926 1.0075 1.0075 0.8253 0.8253
0.7350 0.6261 0.3389 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21137.75419867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63006488
PAW double counting = 19003.75802784 -18859.32569003
entropy T*S EENTRO = 0.04874390
eigenvalues EBANDS = -2138.19426843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79221012 eV
energy without entropy = -382.84095402 energy(sigma->0) = -382.80845808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6068056E-02 (-0.4650609E-04)
number of electron 183.9999905 magnetization
augmentation part 6.1545012 magnetization
Broyden mixing:
rms(total) = 0.36649E-02 rms(broyden)= 0.36563E-02
rms(prec ) = 0.46356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
5.7278 2.6256 2.5198 1.3266 1.3266 1.1531 1.0015 1.0015 0.8467 0.8467
0.8494 0.8494 0.5961 0.3389 0.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21139.73098792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63232909
PAW double counting = 19006.19643525 -18861.76460821
entropy T*S EENTRO = 0.04914673
eigenvalues EBANDS = -2136.22570351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79827817 eV
energy without entropy = -382.84742490 energy(sigma->0) = -382.81466041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4370366E-02 (-0.1474228E-04)
number of electron 183.9999905 magnetization
augmentation part 6.1544854 magnetization
Broyden mixing:
rms(total) = 0.27313E-02 rms(broyden)= 0.27301E-02
rms(prec ) = 0.34828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
6.7061 3.0357 2.3865 1.5799 1.5799 1.3401 1.0636 1.0636 0.9280 0.9280
0.8430 0.8430 0.7403 0.6162 0.3389 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21140.84029354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63066412
PAW double counting = 19009.72532066 -18865.29378746
entropy T*S EENTRO = 0.04910309
eigenvalues EBANDS = -2135.11876581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80264854 eV
energy without entropy = -382.85175163 energy(sigma->0) = -382.81901624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5441897E-02 (-0.3197999E-04)
number of electron 183.9999905 magnetization
augmentation part 6.1544413 magnetization
Broyden mixing:
rms(total) = 0.15239E-02 rms(broyden)= 0.15215E-02
rms(prec ) = 0.19157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
7.3132 3.4105 2.3267 2.3267 0.9985 0.9985 1.2036 1.2036 1.1573 1.1573
0.8140 0.8140 0.8019 0.8019 0.6126 0.3389 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21141.81166672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62305641
PAW double counting = 19013.68495331 -18869.25303036
entropy T*S EENTRO = 0.04891999
eigenvalues EBANDS = -2134.14543345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80809044 eV
energy without entropy = -382.85701042 energy(sigma->0) = -382.82439710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1922811E-02 (-0.8112560E-05)
number of electron 183.9999905 magnetization
augmentation part 6.1543032 magnetization
Broyden mixing:
rms(total) = 0.94278E-03 rms(broyden)= 0.94214E-03
rms(prec ) = 0.12302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5896
7.5906 3.7224 2.3355 2.3355 1.1887 1.1887 1.2955 1.2955 1.0725 1.0725
0.8322 0.8322 0.8684 0.8684 0.7622 0.6130 0.3389 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.06113695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62041363
PAW double counting = 19014.76363424 -18870.33178269
entropy T*S EENTRO = 0.04891096
eigenvalues EBANDS = -2133.89516282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81001325 eV
energy without entropy = -382.85892420 energy(sigma->0) = -382.82631690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1223500E-02 (-0.6315836E-05)
number of electron 183.9999905 magnetization
augmentation part 6.1542333 magnetization
Broyden mixing:
rms(total) = 0.91373E-03 rms(broyden)= 0.91315E-03
rms(prec ) = 0.10710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
7.7734 4.0672 2.4302 2.4302 1.6278 1.6278 1.0256 1.0256 1.0834 1.0834
1.1253 0.8273 0.8273 0.8998 0.8998 0.7638 0.6128 0.3389 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.11879354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61708210
PAW double counting = 19014.48470984 -18870.05286052
entropy T*S EENTRO = 0.04884809
eigenvalues EBANDS = -2133.83533310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81123675 eV
energy without entropy = -382.86008484 energy(sigma->0) = -382.82751944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.8001465E-03 (-0.2513284E-05)
number of electron 183.9999905 magnetization
augmentation part 6.1542241 magnetization
Broyden mixing:
rms(total) = 0.59895E-03 rms(broyden)= 0.59867E-03
rms(prec ) = 0.69933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
8.2671 4.8636 2.6164 2.6164 1.6480 1.6480 1.0966 1.0966 1.2180 1.0553
1.0553 0.9623 0.9623 0.8298 0.8298 0.8777 0.7801 0.6125 0.3389 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.17586618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61604282
PAW double counting = 19014.09014103 -18869.65816205
entropy T*S EENTRO = 0.04879310
eigenvalues EBANDS = -2133.77809599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81203689 eV
energy without entropy = -382.86082999 energy(sigma->0) = -382.82830126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4034677E-03 (-0.2377174E-05)
number of electron 183.9999905 magnetization
augmentation part 6.1543086 magnetization
Broyden mixing:
rms(total) = 0.34216E-03 rms(broyden)= 0.34171E-03
rms(prec ) = 0.40687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6809
8.2417 5.1503 2.5703 2.5703 1.6253 1.6253 1.5836 1.0709 1.0709 1.1256
1.1256 1.0253 1.0253 0.8256 0.8256 0.8573 0.8573 0.7696 0.6125 0.3389
0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.21898303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61529852
PAW double counting = 19013.86291612 -18869.43086388
entropy T*S EENTRO = 0.04878948
eigenvalues EBANDS = -2133.73470797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81244036 eV
energy without entropy = -382.86122984 energy(sigma->0) = -382.82870352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1071733E-03 (-0.2879432E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1542702 magnetization
Broyden mixing:
rms(total) = 0.21659E-03 rms(broyden)= 0.21645E-03
rms(prec ) = 0.27336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7122
8.5046 5.4248 2.8160 2.6449 1.7620 1.6822 1.6822 1.1208 1.1208 1.2862
1.0729 1.0729 0.9502 0.9502 0.8320 0.8320 0.8919 0.8919 0.7770 0.6125
0.3389 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.23405540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61574670
PAW double counting = 19014.16959778 -18869.73780593
entropy T*S EENTRO = 0.04880603
eigenvalues EBANDS = -2133.71994711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81254753 eV
energy without entropy = -382.86135357 energy(sigma->0) = -382.82881621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1197041E-03 (-0.4696773E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1542402 magnetization
Broyden mixing:
rms(total) = 0.21808E-03 rms(broyden)= 0.21794E-03
rms(prec ) = 0.24555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
8.5085 5.7496 3.0437 2.4253 2.0916 1.4539 1.4539 1.0972 1.0972 1.2744
1.2744 1.1177 1.1177 1.0091 1.0091 0.8280 0.8280 0.9054 0.9054 0.7759
0.6125 0.3389 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.24872834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61569134
PAW double counting = 19013.85813441 -18869.42633370
entropy T*S EENTRO = 0.04882166
eigenvalues EBANDS = -2133.70536299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81266724 eV
energy without entropy = -382.86148890 energy(sigma->0) = -382.82894113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3669920E-04 (-0.1205305E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1542496 magnetization
Broyden mixing:
rms(total) = 0.12459E-03 rms(broyden)= 0.12450E-03
rms(prec ) = 0.15019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
8.6410 5.9676 3.3444 2.4489 2.4489 1.5195 1.5195 1.3682 1.3682 1.1602
1.1602 1.1588 1.1588 1.0676 0.9708 0.9708 0.8287 0.8287 0.8553 0.8553
0.7692 0.6125 0.3389 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.25405474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61566573
PAW double counting = 19013.82160273 -18869.38974099
entropy T*S EENTRO = 0.04882974
eigenvalues EBANDS = -2133.70011680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81270394 eV
energy without entropy = -382.86153367 energy(sigma->0) = -382.82898052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4191949E-04 (-0.2664423E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1542886 magnetization
Broyden mixing:
rms(total) = 0.21382E-03 rms(broyden)= 0.21369E-03
rms(prec ) = 0.22519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7492
8.6848 6.2262 3.7211 2.4916 2.4916 1.7687 1.7687 1.1639 1.1639 1.1828
1.1828 1.3342 1.0462 1.0462 1.0206 1.0206 0.8290 0.8290 0.8861 0.8861
0.8545 0.7795 0.6125 0.3389 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.26452582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61556748
PAW double counting = 19013.71741240 -18869.28549671
entropy T*S EENTRO = 0.04882624
eigenvalues EBANDS = -2133.68963983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81274586 eV
energy without entropy = -382.86157209 energy(sigma->0) = -382.82902127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1127069E-04 (-0.8427605E-07)
number of electron 183.9999905 magnetization
augmentation part 6.1542803 magnetization
Broyden mixing:
rms(total) = 0.66588E-04 rms(broyden)= 0.66540E-04
rms(prec ) = 0.77314E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7506
8.6968 6.4244 4.0186 2.5203 2.5203 1.8020 1.8020 1.1845 1.1845 1.4634
1.1519 1.1519 0.3389 0.4008 1.0550 1.0550 1.0815 1.0815 0.8296 0.8296
0.6125 0.9108 0.9108 0.8582 0.8582 0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.26769152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61561973
PAW double counting = 19013.74317078 -18869.31134007
entropy T*S EENTRO = 0.04883089
eigenvalues EBANDS = -2133.68645731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81275713 eV
energy without entropy = -382.86158801 energy(sigma->0) = -382.82903409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9710922E-05 (-0.1007620E-06)
number of electron 183.9999905 magnetization
augmentation part 6.1542803 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14785.80340479
-Hartree energ DENC = -21142.27180879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61566935
PAW double counting = 19013.76415214 -18869.33233152
entropy T*S EENTRO = 0.04883021
eigenvalues EBANDS = -2133.68238861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81276684 eV
energy without entropy = -382.86159705 energy(sigma->0) = -382.82904357
--------------------------------------------------------------------------------------------------------
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 -57.5245 2 -57.4487 3 -57.9614 4 -57.7247 5 -57.4204
6 -58.0088 7 -93.0576 8 -93.4717 9 -93.0187 10 -92.8216
11 -92.8042 12 -93.1641 13 -93.6255 14 -93.1024 15 -92.8289
16 -92.8063 17 -79.4143 18 -79.7497 19 -80.4315 20 -80.2366
21 -79.5678 22 -79.8290 23 -80.4205 24 -80.2787 25 -71.9305
26 -72.2281 27 -72.2974 28 -71.9262 29 -72.1408 30 -72.2488
31 -41.7024 32 -41.5977 33 -43.4764 34 -41.2310 35 -41.1967
36 -41.2925 37 -41.7622 38 -41.8020 39 -41.7295 40 -44.7155
41 -44.6213 42 -39.7009 43 -39.8801 44 -39.7544 45 -39.8062
46 -39.6976 47 -39.8143 48 -42.9584 49 -42.9318 50 -42.8610
51 -43.5713 52 -41.8284 53 -41.7179 54 -43.6550 55 -41.5110
56 -41.2072 57 -41.3651 58 -41.7552 59 -41.7931 60 -41.7000
61 -44.7743 62 -44.8443 63 -39.8320 64 -39.7390 65 -39.8632
66 -39.7148 67 -39.7848 68 -39.8029 69 -42.8933 70 -42.9134
71 -42.9906 72 -42.9896
E-fermi : -5.1395 XC(G=0): -1.0285 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0175 2.00000
2 -24.9915 2.00000
3 -24.5167 2.00000
4 -24.4368 2.00000
5 -24.1803 2.00000
6 -24.1466 2.00000
7 -23.6804 2.00000
8 -23.6235 2.00000
9 -20.8653 2.00000
10 -20.4452 2.00000
11 -20.3821 2.00000
12 -20.2617 2.00000
13 -19.5420 2.00000
14 -19.4941 2.00000
15 -17.2707 2.00000
16 -17.2317 2.00000
17 -16.8161 2.00000
18 -16.7149 2.00000
19 -16.3704 2.00000
20 -16.2947 2.00000
21 -13.7090 2.00000
22 -13.5939 2.00000
23 -13.4134 2.00000
24 -13.2306 2.00000
25 -12.9148 2.00000
26 -12.7090 2.00000
27 -12.5203 2.00000
28 -12.4874 2.00000
29 -12.3030 2.00000
30 -12.2663 2.00000
31 -11.7528 2.00000
32 -11.7128 2.00000
33 -11.4686 2.00000
34 -11.3902 2.00000
35 -11.3035 2.00000
36 -11.2819 2.00000
37 -10.5063 2.00000
38 -10.5012 2.00000
39 -10.2802 2.00000
40 -10.1985 2.00000
41 -10.0026 2.00000
42 -9.9392 2.00000
43 -9.7841 2.00000
44 -9.7795 2.00000
45 -9.6394 2.00000
46 -9.5806 2.00000
47 -9.5518 2.00000
48 -9.4549 2.00000
49 -9.4189 2.00000
50 -9.3365 2.00000
51 -9.2898 2.00000
52 -9.1442 2.00000
53 -9.1250 2.00000
54 -9.0796 2.00000
55 -8.9998 2.00000
56 -8.9690 2.00000
57 -8.8035 2.00000
58 -8.7239 2.00000
59 -8.6660 2.00000
60 -8.6093 2.00000
61 -8.5469 2.00000
62 -8.3880 2.00000
63 -8.2484 2.00000
64 -8.1625 2.00000
65 -8.1046 2.00000
66 -8.0794 2.00000
67 -7.9521 2.00000
68 -7.9050 2.00000
69 -7.8490 2.00000
70 -7.7974 2.00000
71 -7.6543 2.00000
72 -7.5288 2.00000
73 -7.4418 2.00000
74 -7.3943 2.00000
75 -7.2328 2.00000
76 -7.1696 2.00000
77 -7.0871 2.00000
78 -7.0354 2.00000
79 -6.8778 2.00000
80 -6.8733 2.00000
81 -6.7498 2.00000
82 -6.7311 2.00000
83 -6.5915 2.00000
84 -6.5809 2.00000
85 -6.0888 2.00000
86 -5.9789 2.00000
87 -5.9710 2.00000
88 -5.7225 2.00030
89 -5.4471 2.05186
90 -5.3350 2.04517
91 -5.3152 2.01486
92 -5.2709 1.88781
93 -0.8085 -0.00000
94 -0.7733 -0.00000
95 -0.3855 -0.00000
96 -0.2930 -0.00000
97 -0.2115 -0.00000
98 -0.1021 -0.00000
99 -0.0548 -0.00000
100 -0.0531 -0.00000
101 0.1424 -0.00000
102 0.1878 0.00000
103 0.2718 0.00000
104 0.3136 0.00000
105 0.3818 0.00000
106 0.4083 0.00000
107 0.4990 0.00000
108 0.5228 0.00000
109 0.5702 0.00000
110 0.5783 0.00000
111 0.6123 0.00000
112 0.6752 0.00000
113 0.6955 0.00000
114 0.7120 0.00000
115 0.7536 0.00000
116 0.7954 0.00000
117 0.8091 0.00000
118 0.8209 0.00000
119 0.8469 0.00000
120 0.8733 0.00000
121 0.9094 0.00000
122 0.9243 0.00000
123 0.9691 0.00000
124 1.0194 0.00000
125 1.0478 0.00000
126 1.0803 0.00000
127 1.0936 0.00000
128 1.1256 0.00000
129 1.1311 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.994 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.313 0.002 -0.003 8.439 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.427
-0.004 -0.005 8.439 -0.003 0.005 -18.647 0.005 -0.010
-0.010 -0.014 -0.003 8.434 -0.002 0.005 -18.639 0.003
0.003 0.004 0.005 -0.002 8.427 -0.010 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.332 -3.119 0.096 0.197 -0.019 0.014 0.031 -0.003
-3.119 1.354 -0.073 -0.156 0.024 -0.008 -0.017 0.002
0.096 -0.073 1.594 -0.002 -0.007 0.138 -0.003 0.005
0.197 -0.156 -0.002 1.593 0.006 -0.003 0.132 -0.001
-0.019 0.024 -0.007 0.006 1.619 0.005 -0.001 0.126
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.003 0.002 0.005 -0.001 0.126 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 4747.45818 4333.88020 5704.45244 585.14133 -497.71932 1190.65113
Hartree 6718.27558 6445.78829 7978.21075 532.23646 -429.64872 1177.64956
E(xc) -724.07344 -724.54706 -724.45644 0.12720 -0.30550 -0.17611
Local -13447.00587-12767.63914-15660.41780 -1119.14848 908.17293 -2375.41967
n-local -65.45351 -62.02686 -65.86209 -1.48894 0.80314 -1.86944
augment 10.79297 10.27461 10.02030 -0.12144 1.37747 0.02658
Kinetic 2742.42154 2741.68805 2733.56494 2.96419 17.35811 8.09900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8218007 -9.8191690 -11.7251560 -0.2896751 0.0381070 -1.0389457
in kB -0.8583755 -1.7480055 -2.0873088 -0.0515679 0.0067838 -0.1849528
external PRESSURE = -1.5645633 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.106E+03 -.311E+02 -.106E+03 -.105E+03 0.298E+02 0.102E+03 -.101E+01 0.130E+01 0.324E+01 0.308E-04 -.184E-04 0.116E-03
0.614E+02 0.186E+03 0.252E+02 -.611E+02 -.183E+03 -.248E+02 -.408E+00 -.300E+01 -.398E+00 0.705E-04 -.378E-04 0.170E-04
0.157E+03 0.113E+03 0.271E+02 -.155E+03 -.110E+03 -.270E+02 -.185E+01 -.255E+01 -.173E+00 -.312E-04 0.170E-04 0.149E-04
-.156E+03 -.249E+02 -.861E+02 0.154E+03 0.245E+02 0.830E+02 0.145E+01 0.558E+00 0.318E+01 -.161E-04 -.139E-04 0.704E-05
0.664E+02 -.605E+02 -.123E+03 -.639E+02 0.606E+02 0.121E+03 -.283E+01 -.602E+00 0.977E+00 -.572E-04 0.443E-04 0.820E-04
0.552E+02 -.145E+03 -.584E+02 -.531E+02 0.143E+03 0.570E+02 -.212E+01 0.191E+01 0.137E+01 -.283E-04 -.794E-04 0.874E-04
0.878E+02 0.593E+02 0.292E+01 -.903E+02 -.609E+02 -.391E+01 0.246E+01 0.156E+01 0.104E+01 0.402E-03 0.121E-03 0.396E-03
0.122E+03 0.232E+02 -.175E+02 -.122E+03 -.260E+02 0.195E+02 -.467E-01 0.276E+01 -.196E+01 0.790E-04 -.936E-04 0.613E-04
-.123E+02 -.159E+03 0.123E+02 0.133E+02 0.161E+03 -.147E+02 -.103E+01 -.142E+01 0.229E+01 -.400E-03 -.170E-03 0.682E-04
-.679E+02 0.108E+03 0.838E+02 0.690E+02 -.108E+03 -.821E+02 -.803E+00 -.653E+00 -.151E+01 -.341E-04 -.309E-04 -.217E-04
0.135E+02 0.161E+03 -.839E+02 -.140E+02 -.163E+03 0.855E+02 0.560E+00 0.261E+01 -.176E+01 -.658E-04 0.112E-03 0.309E-04
-.692E+02 -.536E+02 -.444E+02 0.665E+02 0.559E+02 0.466E+02 0.257E+01 -.212E+01 -.255E+01 0.935E-04 -.280E-03 0.311E-05
-.412E+02 -.860E+02 -.517E+02 0.400E+02 0.857E+02 0.540E+02 0.105E+01 0.316E+00 -.241E+01 -.474E-04 -.130E-03 0.572E-04
-.200E+03 0.108E+03 0.551E+02 0.203E+03 -.110E+03 -.566E+02 -.255E+01 0.205E+01 0.143E+01 0.269E-03 0.458E-03 0.219E-04
0.482E+02 0.998E+02 0.862E+02 -.500E+02 -.100E+03 -.884E+02 0.189E+01 0.964E+00 0.207E+01 -.235E-03 -.171E-04 -.152E-03
0.680E+02 0.114E+03 -.101E+03 -.696E+02 -.114E+03 0.103E+03 0.216E+01 0.280E-01 -.130E+01 -.119E-03 -.202E-04 0.238E-03
-.753E+02 -.489E+02 0.271E+03 0.110E+03 0.424E+02 -.283E+03 -.352E+02 0.654E+01 0.118E+02 0.148E-03 -.182E-04 -.118E-03
0.965E+02 -.737E+02 -.122E+03 -.106E+03 0.733E+02 0.141E+03 0.941E+01 0.275E+00 -.190E+02 0.179E-03 -.474E-04 0.416E-03
0.702E+02 -.120E+03 0.242E+03 -.360E+02 0.113E+03 -.240E+03 -.342E+02 0.726E+01 -.225E+01 0.214E-04 -.960E-04 -.109E-03
0.242E+03 -.228E+03 -.556E+02 -.228E+03 0.262E+03 0.481E+02 -.151E+02 -.340E+02 0.763E+01 -.652E-04 -.201E-03 0.181E-03
0.186E+02 0.139E+01 0.263E+03 -.436E+02 -.262E+02 -.273E+03 0.251E+02 0.247E+02 0.101E+02 -.131E-04 -.353E-04 -.236E-03
-.241E+03 0.517E+02 -.586E+02 0.250E+03 -.505E+02 0.708E+02 -.864E+01 -.122E+01 -.121E+02 0.140E-03 0.400E-04 0.608E-04
-.881E+02 -.105E+03 0.255E+03 0.798E+02 0.712E+02 -.259E+03 0.841E+01 0.339E+02 0.470E+01 0.786E-05 -.714E-04 -.149E-03
-.300E+03 -.192E+03 -.137E+02 0.326E+03 0.182E+03 -.135E+02 -.257E+02 0.896E+01 0.269E+02 -.133E-03 -.162E-03 0.939E-04
-.105E+01 0.753E+02 -.225E+02 -.873E-01 -.775E+02 0.242E+02 0.688E+00 0.200E+01 -.147E+01 -.926E-04 0.841E-05 0.158E-03
0.928E+02 0.398E+02 -.207E+03 -.911E+02 -.550E+02 0.210E+03 -.156E+01 0.153E+02 -.313E+01 -.867E-05 -.378E-05 -.629E-04
-.260E+02 -.132E+03 0.119E+03 0.163E+02 0.128E+03 -.135E+03 0.116E+02 0.250E+01 0.144E+02 -.954E-04 0.500E-05 -.375E-04
-.420E+02 0.123E+03 0.525E+01 0.409E+02 -.123E+03 -.542E+01 0.966E+00 0.104E+00 0.832E-01 -.151E-04 0.464E-04 0.648E-04
-.717E+02 0.846E+02 -.209E+03 0.583E+02 -.903E+02 0.214E+03 0.128E+02 0.564E+01 -.542E+01 0.354E-04 0.111E-04 0.184E-04
-.750E+02 0.182E+03 0.101E+03 0.615E+02 -.182E+03 -.106E+03 0.135E+02 0.356E+00 0.537E+01 0.530E-04 0.990E-04 0.807E-04
0.451E+02 0.276E+02 -.727E+02 -.467E+02 -.302E+02 0.770E+02 0.156E+01 0.267E+01 -.428E+01 0.206E-06 0.551E-05 0.381E-04
0.101E+02 -.747E+02 -.422E+02 -.885E+01 0.796E+02 0.439E+02 -.125E+01 -.485E+01 -.175E+01 0.143E-04 -.129E-04 0.361E-04
0.452E+02 -.514E+02 0.770E+02 -.512E+02 0.553E+02 -.809E+02 0.597E+01 -.387E+01 0.382E+01 0.148E-04 0.219E-06 -.309E-04
0.279E+02 0.638E+02 -.497E+02 -.286E+02 -.661E+02 0.545E+02 0.746E+00 0.232E+01 -.481E+01 0.188E-04 -.930E-05 0.163E-04
-.347E+02 0.609E+02 0.336E+02 0.393E+02 -.628E+02 -.356E+02 -.464E+01 0.192E+01 0.197E+01 0.242E-04 -.156E-04 0.199E-05
0.505E+02 0.589E+02 0.413E+02 -.543E+02 -.606E+02 -.445E+02 0.383E+01 0.169E+01 0.328E+01 0.168E-04 -.187E-04 -.862E-05
0.727E+02 0.141E+02 0.471E+02 -.766E+02 -.135E+02 -.508E+02 0.389E+01 -.587E+00 0.366E+01 -.310E-04 0.393E-05 -.334E-04
0.577E+02 0.402E+02 -.476E+02 -.600E+02 -.420E+02 0.521E+02 0.228E+01 0.171E+01 -.452E+01 -.259E-04 -.532E-05 0.585E-04
0.439E+01 0.683E+02 0.276E+02 -.118E+01 -.722E+02 -.294E+02 -.318E+01 0.400E+01 0.172E+01 0.263E-04 -.336E-04 -.228E-04
0.657E+02 -.587E+02 0.936E+02 -.702E+02 0.624E+02 -.992E+02 0.458E+01 -.379E+01 0.566E+01 -.136E-04 0.244E-05 -.570E-04
0.113E+03 0.309E+01 -.451E+02 -.120E+03 -.507E+01 0.483E+02 0.715E+01 0.208E+01 -.329E+01 -.102E-03 -.485E-04 0.807E-04
-.508E+01 -.359E+02 0.506E+02 0.588E+01 0.368E+02 -.535E+02 -.109E+01 -.908E+00 0.291E+01 0.138E-04 -.875E-05 0.127E-04
0.840E+01 -.628E+02 -.308E+02 -.827E+01 0.651E+02 0.327E+02 -.113E+00 -.234E+01 -.190E+01 -.932E-06 -.255E-04 0.131E-04
-.167E+02 0.289E+02 -.105E+02 0.190E+02 -.304E+02 0.125E+02 -.206E+01 0.135E+01 -.185E+01 -.327E-04 -.120E-05 -.112E-04
-.625E+01 0.332E+02 0.522E+02 0.630E+01 -.345E+02 -.547E+02 -.210E+00 0.146E+01 0.264E+01 -.619E-05 0.435E-05 0.209E-05
0.275E+02 0.609E+02 -.468E+01 -.295E+02 -.631E+02 0.358E+01 0.195E+01 0.215E+01 0.108E+01 0.179E-04 0.258E-04 0.609E-05
-.170E+02 0.419E+02 -.328E+02 0.196E+02 -.432E+02 0.339E+02 -.249E+01 0.136E+01 -.126E+01 -.255E-04 0.265E-04 -.231E-04
0.867E+02 -.195E+02 -.280E+02 -.937E+02 0.218E+02 0.269E+02 0.683E+01 -.231E+01 0.103E+01 0.435E-04 -.655E-05 0.250E-05
-.182E+02 -.439E+02 -.792E+02 0.216E+02 0.481E+02 0.839E+02 -.327E+01 -.426E+01 -.475E+01 -.242E-04 -.151E-04 -.380E-04
-.600E+02 -.354E+02 0.381E+02 0.665E+02 0.374E+02 -.398E+02 -.663E+01 -.166E+01 0.161E+01 0.178E-04 0.121E-04 -.263E-04
0.209E+02 -.795E+02 -.432E+02 -.243E+02 0.858E+02 0.500E+02 0.295E+01 -.514E+01 -.550E+01 -.201E-04 0.164E-04 0.198E-04
-.225E+02 -.122E+02 -.840E+02 0.217E+02 0.124E+02 0.892E+02 0.949E+00 -.107E+00 -.514E+01 -.844E-05 0.226E-05 0.182E-04
-.968E+02 0.107E+02 -.884E+01 0.102E+03 -.119E+02 0.819E+01 -.522E+01 0.109E+01 0.480E+00 -.108E-04 -.109E-04 -.437E-05
-.361E+02 -.569E+02 0.858E+02 0.395E+02 0.631E+02 -.900E+02 -.333E+01 -.611E+01 0.422E+01 -.147E-04 -.342E-04 -.315E-04
0.101E+01 -.196E+02 -.858E+02 -.126E+00 0.203E+02 0.917E+02 -.822E+00 -.676E+00 -.552E+01 -.200E-04 0.120E-04 0.194E-04
0.373E+02 0.329E+02 -.159E+02 -.397E+02 -.374E+02 0.153E+02 0.221E+01 0.471E+01 0.904E+00 -.963E-05 0.156E-04 0.149E-04
0.514E+02 -.544E+02 -.523E+01 -.551E+02 0.584E+02 0.341E+01 0.353E+01 -.378E+01 0.186E+01 -.157E-04 -.115E-06 0.207E-04
0.126E+02 -.816E+02 0.142E+02 -.127E+02 0.865E+02 -.163E+02 0.254E+00 -.490E+01 0.208E+01 -.117E-04 -.801E-05 0.851E-05
0.486E+01 -.364E+02 -.727E+02 -.464E+01 0.370E+02 0.781E+02 -.183E+00 -.649E+00 -.532E+01 -.514E-05 -.120E-04 0.730E-04
0.624E+02 -.147E+02 0.500E+00 -.670E+02 0.123E+02 -.158E+01 0.478E+01 0.222E+01 0.105E+01 -.408E-04 -.325E-04 0.790E-05
-.289E+02 -.876E+02 0.897E+02 0.304E+02 0.940E+02 -.951E+02 -.146E+01 -.627E+01 0.531E+01 0.719E-05 0.198E-04 -.777E-04
-.356E+02 -.860E+02 -.779E+02 0.358E+02 0.919E+02 0.848E+02 -.208E+00 -.563E+01 -.649E+01 -.129E-04 0.152E-04 0.822E-04
-.456E+02 0.149E+02 0.527E+02 0.462E+02 -.151E+02 -.557E+02 -.611E+00 0.186E+00 0.298E+01 0.349E-04 0.298E-04 -.283E-04
-.717E+02 0.285E+02 -.185E+02 0.741E+02 -.296E+02 0.202E+02 -.242E+01 0.919E+00 -.170E+01 0.264E-04 0.114E-04 0.349E-05
0.356E+02 0.452E+02 0.396E+00 -.382E+02 -.464E+02 0.605E+00 0.262E+01 0.135E+01 -.951E+00 -.567E-04 -.442E-05 0.453E-05
0.516E+01 0.131E+01 0.528E+02 -.567E+01 0.333E+00 -.551E+02 0.523E+00 -.174E+01 0.244E+01 -.272E-04 0.321E-04 -.242E-04
0.343E+02 -.210E+01 -.293E+02 -.368E+02 0.424E+01 0.296E+02 0.237E+01 -.203E+01 -.339E+00 -.183E-04 0.980E-05 0.123E-04
0.166E+02 0.582E+02 -.251E+02 -.177E+02 -.610E+02 0.254E+02 0.108E+01 0.285E+01 -.406E+00 -.106E-04 -.750E-05 -.992E-06
-.271E+02 -.570E+02 -.561E+02 0.282E+02 0.640E+02 0.578E+02 -.109E+01 -.694E+01 -.171E+01 0.269E-05 0.185E-04 0.254E-06
-.773E+02 0.574E+02 -.451E+02 0.832E+02 -.615E+02 0.466E+02 -.578E+01 0.413E+01 -.151E+01 0.132E-04 0.804E-06 -.123E-04
-.702E+02 0.124E+02 0.661E+02 0.754E+02 -.108E+02 -.710E+02 -.513E+01 -.147E+01 0.489E+01 0.534E-04 0.428E-04 -.307E-04
-.343E+02 0.852E+02 -.306E+02 0.361E+02 -.908E+02 0.347E+02 -.185E+01 0.560E+01 -.410E+01 0.127E-04 -.189E-04 0.498E-04
-----------------------------------------------------------------------------------------------
0.313E+02 -.519E+02 -.295E+02 0.327E-12 0.227E-12 -.149E-12 -.313E+02 0.519E+02 0.295E+02 -.111E-03 -.586E-03 0.153E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53288 10.52526 4.94824 -0.135425 -0.005793 -0.050772
8.10694 7.91316 4.24919 -0.038928 -0.066849 -0.025764
4.19758 9.10062 3.47286 -0.046682 0.010598 -0.008464
19.57279 12.84713 7.23453 -0.315438 0.173457 0.114475
16.81805 11.62345 7.72448 -0.293371 -0.457978 -0.620587
17.78752 15.51127 7.20451 0.051814 -0.054989 -0.014091
8.13209 9.77638 4.32249 -0.064663 -0.015460 0.059773
5.13343 10.69922 3.74505 0.056331 -0.081646 0.030640
10.81465 10.76074 5.45262 -0.007120 -0.006235 -0.050310
13.31947 9.41428 5.18117 0.243504 -0.177984 0.186973
11.29344 8.40242 7.33321 0.046282 0.056124 -0.091263
18.33809 11.54625 6.67351 -0.093512 0.163396 -0.429246
19.28326 14.56107 6.53754 -0.158165 0.059015 -0.101944
19.03831 8.44550 6.46378 0.145896 -0.257837 -0.093302
17.04115 6.43847 5.40819 0.067129 0.291774 -0.143527
16.88869 7.34358 8.32207 0.530765 -0.006285 0.486822
8.51780 10.37730 2.83177 0.022285 0.020075 0.038001
9.26350 10.26430 5.42450 -0.419257 -0.114222 0.014499
5.87103 11.24696 2.34580 -0.114582 0.086422 -0.156181
4.06600 11.89855 4.18068 -0.338439 -0.012864 0.103250
17.85029 11.74194 5.08839 0.181511 -0.061290 0.208633
18.90755 10.02411 6.88125 0.135869 -0.027169 0.014933
19.13412 14.31096 4.88555 0.072604 -0.084088 0.133390
20.64198 15.50292 6.74478 -0.009405 -0.268458 -0.396780
11.80697 9.43428 5.99787 -0.445424 -0.226244 0.250117
10.45276 9.17970 8.62099 0.086220 0.101660 0.029629
13.57162 11.10515 4.94163 1.926538 -1.004464 -1.473581
17.63618 7.44805 6.73420 -0.110875 -0.035686 -0.085226
17.96711 7.71935 9.64257 -0.504818 -0.102204 -0.438221
18.07522 5.18601 4.82744 -0.037494 -0.050705 0.079672
6.20042 9.96078 5.83443 -0.039958 -0.016723 0.024103
6.79159 11.53799 5.30176 -0.002187 0.025466 0.002669
7.77906 10.84399 2.39012 -0.031343 0.006606 -0.020412
7.94636 7.44867 5.23357 -0.000088 0.029066 0.002470
9.05662 7.52817 3.84677 0.002552 0.028244 0.008610
7.30531 7.57432 3.57285 0.023077 -0.020314 0.021667
3.40045 9.23110 2.72529 -0.019928 -0.025012 -0.012461
3.72892 8.76129 4.41066 -0.011706 -0.011698 -0.010175
4.85533 8.29008 3.12436 0.017470 0.037618 -0.001743
5.30693 11.68963 1.68738 0.092077 -0.065966 0.099336
3.21813 11.62017 4.57206 0.208861 0.095392 -0.103401
11.28927 11.16996 4.10522 -0.290909 0.003230 -0.025955
10.89359 11.92607 6.39619 0.018381 -0.071473 -0.035521
14.31491 8.75294 6.06579 0.189375 -0.141358 0.106091
13.41084 8.69612 3.85917 -0.164835 0.174934 0.110160
10.35226 7.37625 6.81121 -0.054596 -0.062934 -0.017517
12.50345 7.75870 7.92322 0.036562 0.052655 -0.104558
9.50676 9.51039 8.47097 -0.226211 0.001999 -0.075635
10.92009 9.79485 9.28377 0.122590 -0.063870 -0.048610
14.54213 11.34817 4.71813 -0.152288 0.287483 -0.149880
13.21930 11.71891 5.62093 -0.458393 1.163960 1.353465
19.36607 12.87903 8.32012 0.184804 0.128467 0.051523
20.64606 12.62262 7.12340 -0.110822 -0.145566 -0.171167
18.26553 12.47998 4.60027 0.019156 0.047288 0.105682
16.98691 11.75334 8.78673 0.059240 -0.013020 0.461174
16.35574 10.63349 7.53525 -0.184423 0.232148 0.287649
16.12393 12.38242 7.35978 -0.195673 0.226253 0.040120
17.75010 16.52393 6.76784 0.085650 -0.054473 -0.033651
17.84131 15.63985 8.29651 0.036258 -0.030268 0.050409
16.81289 15.04423 6.98617 0.157863 -0.117378 -0.033801
19.30397 15.05579 4.28981 0.007889 0.082023 0.000560
20.63833 16.12289 7.47721 0.025469 0.363345 0.366375
19.33376 8.33097 4.99905 0.027333 -0.007670 0.053364
20.19975 7.98754 7.27514 0.029324 -0.136239 -0.028759
15.78666 5.79308 5.89723 0.047597 0.058045 0.049336
16.79282 7.30155 4.20450 0.010768 -0.094115 0.169903
15.78159 8.31786 8.47187 -0.134734 0.105801 -0.037359
16.37946 5.94950 8.50066 0.039712 0.041958 -0.044620
18.13198 8.69440 9.87229 0.051348 0.045135 0.047304
18.78156 7.14986 9.84172 0.125002 -0.048166 0.004817
18.80391 5.39622 4.15276 0.046731 0.050415 -0.052515
18.34577 4.40062 5.41413 -0.020142 -0.005361 0.019403
-----------------------------------------------------------------------------------
total drift: 0.007914 -0.013964 0.014236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8127668383 eV
energy without entropy= -382.8615970467 energy(sigma->0) = -382.82904357
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.500 0.013 2.185
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.671 1.489 0.013 2.173
5 0.674 1.521 0.018 2.212
6 0.671 1.496 0.017 2.184
7 0.669 0.966 0.336 1.971
8 0.673 0.964 0.322 1.959
9 0.681 0.978 0.280 1.939
10 0.684 0.995 0.245 1.924
11 0.678 0.978 0.234 1.889
12 0.667 0.964 0.337 1.969
13 0.670 0.948 0.312 1.931
14 0.672 0.963 0.276 1.912
15 0.677 0.972 0.232 1.881
16 0.679 0.973 0.231 1.882
17 1.244 2.950 0.010 4.204
18 1.239 2.977 0.005 4.221
19 1.242 2.951 0.010 4.203
20 1.245 2.942 0.010 4.198
21 1.243 2.945 0.010 4.198
22 1.234 2.984 0.005 4.223
23 1.242 2.951 0.010 4.203
24 1.245 2.950 0.011 4.206
25 0.972 2.208 0.006 3.186
26 0.964 2.237 0.014 3.215
27 0.973 2.247 0.016 3.236
28 0.974 2.188 0.006 3.168
29 0.961 2.233 0.014 3.208
30 0.963 2.237 0.014 3.214
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 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 0.162 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 0.153 0.006 0.000 0.159
41 0.153 0.006 0.000 0.159
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.153 0.001 0.000 0.153
45 0.150 0.001 0.000 0.150
46 0.153 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.171 0.005 0.000 0.177
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.165 0.002 0.000 0.167
56 0.159 0.002 0.000 0.162
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.158 0.006 0.000 0.164
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.154
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.83 3.05 92.01
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 687.834
User time (sec): 612.699
System time (sec): 75.135
Elapsed time (sec): 688.827
Maximum memory used (kb): 1306740.
Average memory used (kb): N/A
Minor page faults: 370248
Major page faults: 0
Voluntary context switches: 13468