iterations/neb0_image06_iter62_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 10:59:30
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 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.642 0.482- 53 1.10 52 1.11 13 1.87 12 1.89
5 0.560 0.581 0.514- 57 1.08 55 1.08 56 1.11 12 1.85
6 0.593 0.775 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 1.87 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 0.363- 42 1.49 43 1.50 18 1.63 25 1.74
10 0.444 0.471 0.346- 44 1.48 45 1.51 27 1.71 25 1.72
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 1.66 5 1.85 4 1.89
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 1.66
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 0.449- 62 0.96 13 1.67
25 0.394 0.472 0.399- 10 1.72 9 1.74 11 1.76
26 0.349 0.459 0.574- 48 1.01 49 1.02 11 1.72
27 0.453 0.554 0.331- 51 0.98 50 1.01 10 1.71
28 0.588 0.373 0.449- 14 1.74 16 1.76 15 1.77
29 0.599 0.386 0.643- 70 1.01 69 1.01 16 1.75
30 0.602 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 1.48
45 0.447 0.435 0.258- 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 0.475 0.565- 26 1.01
49 0.364 0.490 0.619- 26 1.02
50 0.484 0.568 0.315- 27 1.01
51 0.441 0.586 0.374- 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 0.585- 5 1.08
56 0.544 0.532 0.503- 5 1.11
57 0.537 0.619 0.491- 5 1.08
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 0.499- 24 0.96
63 0.644 0.416 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 1.01
70 0.626 0.358 0.656- 29 1.01
71 0.627 0.270 0.277- 30 1.02
72 0.611 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)
0.217732250 0.526253370 0.329872370
0.270233530 0.395650780 0.283294080
0.139934050 0.455038180 0.231529360
0.652502040 0.642207240 0.482345820
0.560235440 0.580789820 0.514297170
0.592968260 0.775495700 0.480249240
0.271045620 0.488827040 0.288179270
0.171083860 0.534988930 0.249685190
0.360366090 0.537903870 0.363442180
0.444073420 0.470843340 0.345586830
0.376456570 0.420160590 0.488584110
0.611087400 0.577095400 0.444730580
0.642906130 0.728008780 0.435881670
0.634680610 0.422377200 0.430914750
0.568006190 0.321983180 0.360528930
0.562978300 0.367141500 0.554704910
0.283921150 0.518862390 0.188785220
0.308670740 0.513312330 0.361809960
0.195679390 0.562340020 0.156375290
0.135507480 0.594991310 0.278723110
0.595025510 0.587128200 0.339467300
0.630484640 0.501269190 0.458865320
0.637798210 0.715654920 0.325743570
0.688115470 0.775488090 0.449467310
0.393544980 0.471680740 0.399454510
0.348507100 0.458976920 0.574486910
0.453205060 0.554288970 0.330646380
0.587899210 0.372505110 0.448899930
0.598968290 0.385966570 0.643152140
0.602495550 0.259419090 0.321929350
0.206695290 0.498046360 0.389003110
0.226393670 0.576867380 0.353458230
0.259312580 0.542165310 0.159352760
0.264884100 0.372456490 0.348945250
0.301893890 0.376417120 0.256461320
0.243521120 0.378650070 0.238189280
0.113368840 0.461537880 0.181689030
0.124316940 0.438069500 0.294039050
0.161851450 0.414509580 0.208292040
0.176902800 0.584497600 0.112484230
0.107281820 0.580968530 0.304828570
0.376112790 0.558472260 0.273597810
0.363145960 0.596178690 0.426332920
0.477185670 0.438090920 0.403903320
0.446743440 0.434519210 0.257694470
0.345038960 0.368695740 0.454353820
0.416704800 0.387994030 0.528215950
0.316919510 0.475495460 0.564798750
0.364010290 0.489679090 0.618871560
0.484499760 0.568081230 0.314806850
0.441213440 0.586162250 0.374050410
0.645971110 0.644175040 0.554798940
0.688418330 0.631486740 0.475213430
0.608728010 0.623982720 0.306897180
0.566472850 0.587766640 0.584850770
0.543827900 0.532051780 0.503016310
0.537308160 0.618600550 0.490891900
0.591682590 0.826149070 0.451154130
0.594731190 0.781965650 0.553036560
0.560477290 0.752144140 0.465670980
0.643451950 0.752817290 0.285881480
0.687972790 0.806314410 0.498548420
0.644464050 0.416416160 0.333272710
0.673335180 0.399126100 0.484921450
0.526195750 0.289620560 0.393113560
0.559743380 0.365074090 0.280258460
0.526063260 0.415863550 0.564649570
0.545993040 0.297485460 0.566655490
0.604425150 0.434614240 0.658152530
0.626024510 0.357618120 0.656077730
0.626782840 0.269819670 0.276797760
0.611498950 0.220007590 0.360946820
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)
0.21773225 0.52625337 0.32987237
0.27023353 0.39565078 0.28329408
0.13993405 0.45503818 0.23152936
0.65250204 0.64220724 0.48234582
0.56023544 0.58078982 0.51429717
0.59296826 0.77549570 0.48024924
0.27104562 0.48882704 0.28817927
0.17108386 0.53498893 0.24968519
0.36036609 0.53790387 0.36344218
0.44407342 0.47084334 0.34558683
0.37645657 0.42016059 0.48858411
0.61108740 0.57709540 0.44473058
0.64290613 0.72800878 0.43588167
0.63468061 0.42237720 0.43091475
0.56800619 0.32198318 0.36052893
0.56297830 0.36714150 0.55470491
0.28392115 0.51886239 0.18878522
0.30867074 0.51331233 0.36180996
0.19567939 0.56234002 0.15637529
0.13550748 0.59499131 0.27872311
0.59502551 0.58712820 0.33946730
0.63048464 0.50126919 0.45886532
0.63779821 0.71565492 0.32574357
0.68811547 0.77548809 0.44946731
0.39354498 0.47168074 0.39945451
0.34850710 0.45897692 0.57448691
0.45320506 0.55428897 0.33064638
0.58789921 0.37250511 0.44889993
0.59896829 0.38596657 0.64315214
0.60249555 0.25941909 0.32192935
0.20669529 0.49804636 0.38900311
0.22639367 0.57686738 0.35345823
0.25931258 0.54216531 0.15935276
0.26488410 0.37245649 0.34894525
0.30189389 0.37641712 0.25646132
0.24352112 0.37865007 0.23818928
0.11336884 0.46153788 0.18168903
0.12431694 0.43806950 0.29403905
0.16185145 0.41450958 0.20829204
0.17690280 0.58449760 0.11248423
0.10728182 0.58096853 0.30482857
0.37611279 0.55847226 0.27359781
0.36314596 0.59617869 0.42633292
0.47718567 0.43809092 0.40390332
0.44674344 0.43451921 0.25769447
0.34503896 0.36869574 0.45435382
0.41670480 0.38799403 0.52821595
0.31691951 0.47549546 0.56479875
0.36401029 0.48967909 0.61887156
0.48449976 0.56808123 0.31480685
0.44121344 0.58616225 0.37405041
0.64597111 0.64417504 0.55479894
0.68841833 0.63148674 0.47521343
0.60872801 0.62398272 0.30689718
0.56647285 0.58776664 0.58485077
0.54382790 0.53205178 0.50301631
0.53730816 0.61860055 0.49089190
0.59168259 0.82614907 0.45115413
0.59473119 0.78196565 0.55303656
0.56047729 0.75214414 0.46567098
0.64345195 0.75281729 0.28588148
0.68797279 0.80631441 0.49854842
0.64446405 0.41641616 0.33327271
0.67333518 0.39912610 0.48492145
0.52619575 0.28962056 0.39311356
0.55974338 0.36507409 0.28025846
0.52606326 0.41586355 0.56464957
0.54599304 0.29748546 0.56665549
0.60442515 0.43461424 0.65815253
0.62602451 0.35761812 0.65607773
0.62678284 0.26981967 0.27679776
0.61149895 0.22000759 0.36094682
position of ions in cartesian coordinates (Angst):
6.53196750 10.52506740 4.94808555
8.10700590 7.91301560 4.24941120
4.19802150 9.10076360 3.47294040
19.57506120 12.84414480 7.23518730
16.80706320 11.61579640 7.71445755
17.78904780 15.50991400 7.20373860
8.13136860 9.77654080 4.32268905
5.13251580 10.69977860 3.74527785
10.81098270 10.75807740 5.45163270
13.32220260 9.41686680 5.18380245
11.29369710 8.40321180 7.32876165
18.33262200 11.54190800 6.67095870
19.28718390 14.56017560 6.53822505
19.04041830 8.44754400 6.46372125
17.04018570 6.43966360 5.40793395
16.88934900 7.34283000 8.32057365
8.51763450 10.37724780 2.83177830
9.26012220 10.26624660 5.42714940
5.87038170 11.24680040 2.34562935
4.06522440 11.89982620 4.18084665
17.85076530 11.74256400 5.09200950
18.91453920 10.02538380 6.88297980
19.13394630 14.31309840 4.88615355
20.64346410 15.50976180 6.74200965
11.80634940 9.43361480 5.99181765
10.45521300 9.17953840 8.61730365
13.59615180 11.08577940 4.95969570
17.63697630 7.45010220 6.73349895
17.96904870 7.71933140 9.64728210
18.07486650 5.18838180 4.82894025
6.20085870 9.96092720 5.83504665
6.79181010 11.53734760 5.30187345
7.77937740 10.84330620 2.39029140
7.94652300 7.44912980 5.23417875
9.05681670 7.52834240 3.84691980
7.30563360 7.57300140 3.57283920
3.40106520 9.23075760 2.72533545
3.72950820 8.76139000 4.41058575
4.85554350 8.29019160 3.12438060
5.30708400 11.68995200 1.68726345
3.21845460 11.61937060 4.57242855
11.28338370 11.16944520 4.10396715
10.89437880 11.92357380 6.39499380
14.31557010 8.76181840 6.05854980
13.40230320 8.69038420 3.86541705
10.35116880 7.37391480 6.81530730
12.50114400 7.75988060 7.92323925
9.50758530 9.50990920 8.47198125
10.92030870 9.79358180 9.28307340
14.53499280 11.36162460 4.72210275
13.23640320 11.72324500 5.61075615
19.37913330 12.88350080 8.32198410
20.65254990 12.62973480 7.12820145
18.26184030 12.47965440 4.60345770
16.99418550 11.75533280 8.77276155
16.31483700 10.64103560 7.54524465
16.11924480 12.37201100 7.36337850
17.75047770 16.52298140 6.76731195
17.84193570 15.63931300 8.29554840
16.81431870 15.04288280 6.98506470
19.30355850 15.05634580 4.28822220
20.63918370 16.12628820 7.47822630
19.33392150 8.32832320 4.99909065
20.20005540 7.98252200 7.27382175
15.78587250 5.79241120 5.89670340
16.79230140 7.30148180 4.20387690
15.78189780 8.31727100 8.46974355
16.37979120 5.94970920 8.49983235
18.13275450 8.69228480 9.87228795
18.78073530 7.15236240 9.84116595
18.80348520 5.39639340 4.15196640
18.34496850 4.40015180 5.41420230
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 1423 (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) : 0.1451043E+04 (-0.4425194E+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 = 14790.54353253
-Hartree energ DENC = -20301.71766600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29248576
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03150776
eigenvalues EBANDS = -1107.95650945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.04330278 eV
energy without entropy = 1451.01179502 energy(sigma->0) = 1451.03280020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1219376E+04 (-0.1142307E+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 = 14790.54353253
-Hartree energ DENC = -20301.71766600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29248576
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03578570
eigenvalues EBANDS = -2327.33685821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.66723196 eV
energy without entropy = 231.63144627 energy(sigma->0) = 231.65530340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5959851E+03 (-0.5924385E+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 = 14790.54353253
-Hartree energ DENC = -20301.71766600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29248576
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02147821
eigenvalues EBANDS = -2923.30762628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.31784359 eV
energy without entropy = -364.33932180 energy(sigma->0) = -364.32500299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6894299E+02 (-0.6867846E+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 = 14790.54353253
-Hartree energ DENC = -20301.71766600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29248576
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01701740
eigenvalues EBANDS = -2992.24615417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26083229 eV
energy without entropy = -433.27784969 energy(sigma->0) = -433.26650476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1525306E+01 (-0.1522665E+01)
number of electron 183.9999892 magnetization
augmentation part 8.3152250 magnetization
Broyden mixing:
rms(total) = 0.42881E+01 rms(broyden)= 0.42856E+01
rms(prec ) = 0.44485E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -20301.71766600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29248576
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01701322
eigenvalues EBANDS = -2993.77145623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78613853 eV
energy without entropy = -434.80315175 energy(sigma->0) = -434.79180961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4636985E+02 (-0.1511082E+02)
number of electron 183.9999917 magnetization
augmentation part 6.4075695 magnetization
Broyden mixing:
rms(total) = 0.21007E+01 rms(broyden)= 0.20999E+01
rms(prec ) = 0.21390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -20732.43006809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.70269842
PAW double counting = 10161.73192843 -10016.27731273
entropy T*S EENTRO = 0.05441469
eigenvalues EBANDS = -2536.98318559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41628676 eV
energy without entropy = -388.47070144 energy(sigma->0) = -388.43442499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3496299E+01 (-0.1309839E+01)
number of electron 183.9999920 magnetization
augmentation part 6.1215564 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.2784 1.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -20875.76798158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.91375131
PAW double counting = 15117.97933431 -14973.25055791
entropy T*S EENTRO = 0.03194703
eigenvalues EBANDS = -2397.61171926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.91998798 eV
energy without entropy = -384.95193501 energy(sigma->0) = -384.93063699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1445909E+01 (-0.2094694E+00)
number of electron 183.9999918 magnetization
augmentation part 6.2040133 magnetization
Broyden mixing:
rms(total) = 0.44779E+00 rms(broyden)= 0.44769E+00
rms(prec ) = 0.46761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.2528 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -20949.49757201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.91288225
PAW double counting = 17334.81413181 -17190.32244438
entropy T*S EENTRO = 0.05184887
eigenvalues EBANDS = -2326.21816365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47407898 eV
energy without entropy = -383.52592785 energy(sigma->0) = -383.49136194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5394770E+00 (-0.1956839E+00)
number of electron 183.9999917 magnetization
augmentation part 6.1819011 magnetization
Broyden mixing:
rms(total) = 0.14567E+00 rms(broyden)= 0.14550E+00
rms(prec ) = 0.16426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2986
2.2948 1.0769 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21031.79439120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02364304
PAW double counting = 19021.06471096 -18876.86831386
entropy T*S EENTRO = 0.03739250
eigenvalues EBANDS = -2247.18288159
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93460202 eV
energy without entropy = -382.97199452 energy(sigma->0) = -382.94706618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6938766E-01 (-0.3664475E-01)
number of electron 183.9999918 magnetization
augmentation part 6.1770015 magnetization
Broyden mixing:
rms(total) = 0.10017E+00 rms(broyden)= 0.10003E+00
rms(prec ) = 0.11670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2026
2.3095 1.1074 1.0127 0.7917 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21049.31672456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50876574
PAW double counting = 19119.65128329 -18975.43134073
entropy T*S EENTRO = 0.03462704
eigenvalues EBANDS = -2230.09706325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86521435 eV
energy without entropy = -382.89984139 energy(sigma->0) = -382.87675670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3550021E-01 (-0.1557425E-01)
number of electron 183.9999918 magnetization
augmentation part 6.1686069 magnetization
Broyden mixing:
rms(total) = 0.87418E-01 rms(broyden)= 0.87239E-01
rms(prec ) = 0.10382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
2.2652 1.2807 0.9639 0.9639 0.8361 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21060.07451399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75454563
PAW double counting = 19147.51806138 -19003.27233562
entropy T*S EENTRO = 0.04109410
eigenvalues EBANDS = -2219.58180376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82971414 eV
energy without entropy = -382.87080824 energy(sigma->0) = -382.84341217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1667577E-01 (-0.1449850E-01)
number of electron 183.9999918 magnetization
augmentation part 6.1717107 magnetization
Broyden mixing:
rms(total) = 0.57535E-01 rms(broyden)= 0.57351E-01
rms(prec ) = 0.72334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
2.0582 1.8589 1.0894 1.0894 0.7685 0.7685 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21069.92716108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90129147
PAW double counting = 19131.86288203 -18987.58054047
entropy T*S EENTRO = 0.04728015
eigenvalues EBANDS = -2209.90202860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81303837 eV
energy without entropy = -382.86031852 energy(sigma->0) = -382.82879842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1967388E-01 (-0.1441001E-02)
number of electron 183.9999918 magnetization
augmentation part 6.1687909 magnetization
Broyden mixing:
rms(total) = 0.43344E-01 rms(broyden)= 0.43328E-01
rms(prec ) = 0.55700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.3577 2.3577 1.0943 1.0943 0.9102 0.9102 0.8069 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21085.98783478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16510925
PAW double counting = 19117.05638700 -18972.72852816
entropy T*S EENTRO = 0.05069863
eigenvalues EBANDS = -2194.13443455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79336449 eV
energy without entropy = -382.84406312 energy(sigma->0) = -382.81026403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7509629E-02 (-0.3063236E-02)
number of electron 183.9999918 magnetization
augmentation part 6.1656747 magnetization
Broyden mixing:
rms(total) = 0.41191E-01 rms(broyden)= 0.41083E-01
rms(prec ) = 0.49076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
2.5010 2.5010 1.1096 1.1096 0.9494 0.9494 0.7598 0.4887 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21105.35983684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46615405
PAW double counting = 19100.41912228 -18956.05240416
entropy T*S EENTRO = 0.05153265
eigenvalues EBANDS = -2175.09566097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78585486 eV
energy without entropy = -382.83738751 energy(sigma->0) = -382.80303241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1109767E-02 (-0.1103112E-02)
number of electron 183.9999918 magnetization
augmentation part 6.1634369 magnetization
Broyden mixing:
rms(total) = 0.31345E-01 rms(broyden)= 0.31335E-01
rms(prec ) = 0.37689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
2.7109 2.7109 1.0863 1.0863 0.9819 0.9819 0.8613 0.6087 0.6087 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21113.77323654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58941362
PAW double counting = 19097.54407571 -18953.16679528
entropy T*S EENTRO = 0.04916076
eigenvalues EBANDS = -2166.81260148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78474509 eV
energy without entropy = -382.83390585 energy(sigma->0) = -382.80113201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2615818E-02 (-0.3961564E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1629755 magnetization
Broyden mixing:
rms(total) = 0.13718E-01 rms(broyden)= 0.13668E-01
rms(prec ) = 0.20238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
3.2153 2.5397 1.2627 1.2627 0.9896 0.9896 0.8724 0.8724 0.7014 0.7014
0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21120.73260968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65893442
PAW double counting = 19082.37142984 -18937.98086872
entropy T*S EENTRO = 0.04924638
eigenvalues EBANDS = -2159.93873128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78736091 eV
energy without entropy = -382.83660729 energy(sigma->0) = -382.80377637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1060515E-01 (-0.3448268E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1632647 magnetization
Broyden mixing:
rms(total) = 0.90283E-02 rms(broyden)= 0.90113E-02
rms(prec ) = 0.13513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
4.0770 2.5366 1.5423 1.3277 1.1912 0.8990 0.8990 0.9930 0.8786 0.6714
0.6714 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21129.92038857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73023372
PAW double counting = 19068.67690382 -18924.27768593
entropy T*S EENTRO = 0.04923149
eigenvalues EBANDS = -2150.84149871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79796606 eV
energy without entropy = -382.84719754 energy(sigma->0) = -382.81437655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1069906E-01 (-0.3881702E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1621661 magnetization
Broyden mixing:
rms(total) = 0.16942E-01 rms(broyden)= 0.16914E-01
rms(prec ) = 0.18983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
4.6547 2.4729 2.1446 1.1375 1.1375 1.0732 1.0732 0.8570 0.8570 0.7376
0.6767 0.6767 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21138.63359745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78838122
PAW double counting = 19054.96036088 -18910.55620282
entropy T*S EENTRO = 0.04775969
eigenvalues EBANDS = -2142.20060477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80866511 eV
energy without entropy = -382.85642481 energy(sigma->0) = -382.82458501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6206848E-02 (-0.2254988E-03)
number of electron 183.9999918 magnetization
augmentation part 6.1631167 magnetization
Broyden mixing:
rms(total) = 0.75828E-02 rms(broyden)= 0.75393E-02
rms(prec ) = 0.88601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
4.9277 2.3201 2.3201 1.2528 1.2528 1.0720 0.8667 0.8667 0.9455 0.9013
0.6725 0.6725 0.3674 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21141.64045619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80164302
PAW double counting = 19056.48020746 -18912.07670953
entropy T*S EENTRO = 0.04852939
eigenvalues EBANDS = -2139.21332424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81487196 eV
energy without entropy = -382.86340136 energy(sigma->0) = -382.83104843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4397052E-02 (-0.5256078E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1624208 magnetization
Broyden mixing:
rms(total) = 0.42490E-02 rms(broyden)= 0.42372E-02
rms(prec ) = 0.53136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
5.4162 2.5621 2.5621 1.5000 1.5000 1.1515 0.9262 0.9262 0.9055 0.9055
0.6748 0.6748 0.3674 0.7839 0.6506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21142.94170259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80542996
PAW double counting = 19059.86070104 -18915.45789832
entropy T*S EENTRO = 0.04783050
eigenvalues EBANDS = -2137.91886773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81926901 eV
energy without entropy = -382.86709952 energy(sigma->0) = -382.83521252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6935298E-02 (-0.3920780E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1624192 magnetization
Broyden mixing:
rms(total) = 0.26285E-02 rms(broyden)= 0.26266E-02
rms(prec ) = 0.33548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
6.5606 2.9822 2.4300 1.5281 1.3188 1.3188 1.0218 1.0218 0.9196 0.9196
0.6751 0.6751 0.8001 0.8001 0.3674 0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21144.58073281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80031274
PAW double counting = 19066.65728819 -18922.25485568
entropy T*S EENTRO = 0.04779303
eigenvalues EBANDS = -2136.28124792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82620431 eV
energy without entropy = -382.87399735 energy(sigma->0) = -382.84213532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3114108E-02 (-0.1225251E-04)
number of electron 183.9999918 magnetization
augmentation part 6.1623483 magnetization
Broyden mixing:
rms(total) = 0.17168E-02 rms(broyden)= 0.17124E-02
rms(prec ) = 0.22017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
6.9031 3.1183 2.3282 1.8959 1.2250 1.2250 1.1597 1.1597 0.9421 0.9421
0.6741 0.6741 0.8447 0.8447 0.7838 0.3674 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21145.45951945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79727114
PAW double counting = 19067.07270012 -18922.66964015
entropy T*S EENTRO = 0.04756721
eigenvalues EBANDS = -2135.40293541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82931842 eV
energy without entropy = -382.87688563 energy(sigma->0) = -382.84517416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2204358E-02 (-0.9398395E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1623049 magnetization
Broyden mixing:
rms(total) = 0.15838E-02 rms(broyden)= 0.15820E-02
rms(prec ) = 0.19456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
7.2024 3.5390 2.1643 2.1643 1.3853 1.3853 1.2253 1.2253 0.9543 0.9543
0.6748 0.6748 0.8739 0.8739 0.8028 0.8028 0.3674 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21145.70488012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79359134
PAW double counting = 19067.40329013 -18923.00014424
entropy T*S EENTRO = 0.04766904
eigenvalues EBANDS = -2135.15628706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83152278 eV
energy without entropy = -382.87919182 energy(sigma->0) = -382.84741246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1924074E-02 (-0.8444650E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1622118 magnetization
Broyden mixing:
rms(total) = 0.17308E-02 rms(broyden)= 0.17288E-02
rms(prec ) = 0.19444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
7.6838 3.9873 2.3772 2.3772 1.4128 1.4128 1.1738 1.1738 0.9912 0.9912
1.0751 0.6735 0.6735 0.8582 0.8582 0.3674 0.7877 0.7877 0.5996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21145.89136229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78990936
PAW double counting = 19068.23850459 -18923.83541761
entropy T*S EENTRO = 0.04742490
eigenvalues EBANDS = -2134.96774393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83344685 eV
energy without entropy = -382.88087175 energy(sigma->0) = -382.84925515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9428501E-03 (-0.3946540E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1622275 magnetization
Broyden mixing:
rms(total) = 0.59564E-03 rms(broyden)= 0.59269E-03
rms(prec ) = 0.72969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6463
8.1508 4.6026 2.5396 2.5396 1.5349 1.5349 1.2637 1.1051 1.1051 1.0571
1.0571 0.3674 0.6740 0.6740 0.8705 0.8705 0.8238 0.7774 0.7774 0.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21145.98995939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78762504
PAW double counting = 19068.26535695 -18923.86203366
entropy T*S EENTRO = 0.04735298
eigenvalues EBANDS = -2134.86796975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83438970 eV
energy without entropy = -382.88174268 energy(sigma->0) = -382.85017403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5275762E-03 (-0.2691115E-05)
number of electron 183.9999918 magnetization
augmentation part 6.1622581 magnetization
Broyden mixing:
rms(total) = 0.49725E-03 rms(broyden)= 0.49501E-03
rms(prec ) = 0.57411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
8.2922 4.9375 2.5740 2.5740 1.6737 1.6737 1.2800 0.9955 0.9955 1.1209
1.1209 0.3674 0.6740 0.6740 0.8597 0.8597 0.9302 0.9302 0.7682 0.7682
0.5968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21146.04070009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78697080
PAW double counting = 19068.10295830 -18923.69964130
entropy T*S EENTRO = 0.04735489
eigenvalues EBANDS = -2134.81709801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83491728 eV
energy without entropy = -382.88227217 energy(sigma->0) = -382.85070224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1879961E-03 (-0.3170560E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1622380 magnetization
Broyden mixing:
rms(total) = 0.38899E-03 rms(broyden)= 0.38889E-03
rms(prec ) = 0.44672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6874
8.4607 5.1629 2.7013 2.7013 1.8270 1.8270 1.3884 1.3884 1.0960 1.0960
1.0240 1.0240 0.3674 0.6741 0.6741 0.8584 0.8584 0.9158 0.9158 0.7808
0.7808 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21146.05883556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78710721
PAW double counting = 19068.10995323 -18923.70674823
entropy T*S EENTRO = 0.04735408
eigenvalues EBANDS = -2134.79917412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83510527 eV
energy without entropy = -382.88245935 energy(sigma->0) = -382.85088997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1637537E-03 (-0.6939224E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1621994 magnetization
Broyden mixing:
rms(total) = 0.30043E-03 rms(broyden)= 0.30028E-03
rms(prec ) = 0.33754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6766
8.4439 5.4767 2.9152 2.6572 1.8511 1.5791 1.5791 1.0623 1.0623 1.2018
1.2018 1.0975 0.9912 0.9912 0.3674 0.6740 0.6740 0.8685 0.8685 0.8703
0.7659 0.7659 0.5981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21146.07678311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78707855
PAW double counting = 19067.74737392 -18923.34417671
entropy T*S EENTRO = 0.04734922
eigenvalues EBANDS = -2134.78134902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83526903 eV
energy without entropy = -382.88261825 energy(sigma->0) = -382.85105210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4699491E-04 (-0.1761344E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1622123 magnetization
Broyden mixing:
rms(total) = 0.18788E-03 rms(broyden)= 0.18759E-03
rms(prec ) = 0.21184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
8.5331 5.7517 3.3415 2.5785 2.2560 1.5904 1.5904 1.2046 1.2046 1.2602
1.2185 1.2185 1.0205 1.0205 0.3674 0.6740 0.6740 0.8591 0.8591 0.8695
0.8695 0.7623 0.7623 0.5982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21146.07990564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78706248
PAW double counting = 19067.66745265 -18923.26423988
entropy T*S EENTRO = 0.04737402
eigenvalues EBANDS = -2134.77829779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83531602 eV
energy without entropy = -382.88269005 energy(sigma->0) = -382.85110736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4435408E-04 (-0.2174299E-06)
number of electron 183.9999918 magnetization
augmentation part 6.1622373 magnetization
Broyden mixing:
rms(total) = 0.17195E-03 rms(broyden)= 0.17155E-03
rms(prec ) = 0.19227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7254
8.5673 6.2298 3.6334 2.5638 2.4915 1.6507 1.6507 1.1705 1.1705 1.3631
1.0572 1.0572 1.0901 1.0901 0.3674 0.6740 0.6740 0.8618 0.8618 0.9413
0.9413 0.8826 0.7737 0.7737 0.5984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21146.09092888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78706643
PAW double counting = 19067.60335202 -18923.20010808
entropy T*S EENTRO = 0.04738638
eigenvalues EBANDS = -2134.76736637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83536038 eV
energy without entropy = -382.88274676 energy(sigma->0) = -382.85115584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1800356E-04 (-0.8170952E-07)
number of electron 183.9999918 magnetization
augmentation part 6.1622377 magnetization
Broyden mixing:
rms(total) = 0.80965E-04 rms(broyden)= 0.80863E-04
rms(prec ) = 0.92419E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
8.6491 6.3690 3.9232 2.5584 2.5584 1.6452 1.6452 1.2889 1.2889 1.1274
1.1274 1.0566 1.0566 1.1326 1.1326 0.3674 0.6740 0.6740 0.8625 0.8625
1.0071 0.8298 0.8298 0.7793 0.7793 0.5984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21146.09490645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78701791
PAW double counting = 19067.70678458 -18923.30355669
entropy T*S EENTRO = 0.04737392
eigenvalues EBANDS = -2134.76332977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83537838 eV
energy without entropy = -382.88275230 energy(sigma->0) = -382.85116969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1045900E-04 (-0.6118280E-07)
number of electron 183.9999918 magnetization
augmentation part 6.1622336 magnetization
Broyden mixing:
rms(total) = 0.92162E-04 rms(broyden)= 0.92117E-04
rms(prec ) = 0.99544E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7311
8.7563 6.5686 4.1318 2.4848 2.4848 1.6235 1.6235 1.7047 1.1369 1.1369
1.3952 1.1287 1.1287 0.3674 1.0093 1.0093 0.6740 0.6740 0.8606 0.8606
0.9831 0.9831 0.9968 0.8770 0.7715 0.7715 0.5984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21146.10016851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78711420
PAW double counting = 19067.75757523 -18923.35436655
entropy T*S EENTRO = 0.04737532
eigenvalues EBANDS = -2134.75815666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83538884 eV
energy without entropy = -382.88276416 energy(sigma->0) = -382.85118061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8343291E-05 (-0.2799905E-07)
number of electron 183.9999918 magnetization
augmentation part 6.1622336 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14790.54353253
-Hartree energ DENC = -21146.10405384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78713744
PAW double counting = 19067.72415088 -18923.32093017
entropy T*S EENTRO = 0.04737777
eigenvalues EBANDS = -2134.75431738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83539718 eV
energy without entropy = -382.88277495 energy(sigma->0) = -382.85118977
--------------------------------------------------------------------------------------------------------
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 -57.5303 2 -57.4571 3 -57.9651 4 -57.7301 5 -57.4019
6 -57.9976 7 -93.0699 8 -93.4771 9 -93.0232 10 -92.7779
11 -92.8063 12 -93.1679 13 -93.6229 14 -93.0970 15 -92.8221
16 -92.8042 17 -79.4251 18 -79.7711 19 -80.4347 20 -80.2418
21 -79.5950 22 -79.8326 23 -80.4136 24 -80.2722 25 -71.9386
26 -72.2295 27 -72.3020 28 -71.9166 29 -72.1227 30 -72.2408
31 -41.7083 32 -41.6040 33 -43.4945 34 -41.2375 35 -41.2028
36 -41.2972 37 -41.7671 38 -41.8077 39 -41.7352 40 -44.7222
41 -44.6289 42 -39.7037 43 -39.8722 44 -39.7511 45 -39.7620
46 -39.7025 47 -39.8113 48 -42.9512 49 -42.9297 50 -43.0631
51 -43.5985 52 -41.8213 53 -41.7039 54 -43.7057 55 -41.4977
56 -41.2178 57 -41.4426 58 -41.7401 59 -41.7820 60 -41.6898
61 -44.7680 62 -44.8285 63 -39.8274 64 -39.7305 65 -39.8566
66 -39.7111 67 -39.7745 68 -39.8053 69 -42.9092 70 -42.9442
71 -42.9727 72 -42.9696
E-fermi : -5.1273 XC(G=0): -1.0276 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0058 2.00000
2 -24.9960 2.00000
3 -24.5067 2.00000
4 -24.4433 2.00000
5 -24.2079 2.00000
6 -24.1664 2.00000
7 -23.7100 2.00000
8 -23.6427 2.00000
9 -20.9442 2.00000
10 -20.4332 2.00000
11 -20.3893 2.00000
12 -20.2576 2.00000
13 -19.5715 2.00000
14 -19.4848 2.00000
15 -17.2561 2.00000
16 -17.2385 2.00000
17 -16.8108 2.00000
18 -16.7216 2.00000
19 -16.3828 2.00000
20 -16.3009 2.00000
21 -13.7087 2.00000
22 -13.6003 2.00000
23 -13.4109 2.00000
24 -13.2353 2.00000
25 -12.9562 2.00000
26 -12.6986 2.00000
27 -12.5177 2.00000
28 -12.4917 2.00000
29 -12.3202 2.00000
30 -12.2809 2.00000
31 -11.7710 2.00000
32 -11.7296 2.00000
33 -11.5270 2.00000
34 -11.3767 2.00000
35 -11.3114 2.00000
36 -11.2726 2.00000
37 -10.5214 2.00000
38 -10.5012 2.00000
39 -10.2608 2.00000
40 -10.2069 2.00000
41 -9.9965 2.00000
42 -9.9445 2.00000
43 -9.7894 2.00000
44 -9.7639 2.00000
45 -9.6272 2.00000
46 -9.5868 2.00000
47 -9.5453 2.00000
48 -9.4494 2.00000
49 -9.4315 2.00000
50 -9.3610 2.00000
51 -9.2893 2.00000
52 -9.1652 2.00000
53 -9.1248 2.00000
54 -9.0938 2.00000
55 -8.9963 2.00000
56 -8.9783 2.00000
57 -8.8337 2.00000
58 -8.7144 2.00000
59 -8.6737 2.00000
60 -8.6039 2.00000
61 -8.5480 2.00000
62 -8.3939 2.00000
63 -8.2704 2.00000
64 -8.1732 2.00000
65 -8.1053 2.00000
66 -8.0687 2.00000
67 -7.9622 2.00000
68 -7.9180 2.00000
69 -7.8424 2.00000
70 -7.8039 2.00000
71 -7.6590 2.00000
72 -7.5402 2.00000
73 -7.4432 2.00000
74 -7.4003 2.00000
75 -7.2343 2.00000
76 -7.1739 2.00000
77 -7.0856 2.00000
78 -7.0424 2.00000
79 -6.8867 2.00000
80 -6.8778 2.00000
81 -6.7460 2.00000
82 -6.7371 2.00000
83 -6.6029 2.00000
84 -6.5921 2.00000
85 -6.0933 2.00000
86 -5.9878 2.00000
87 -5.9649 2.00000
88 -5.7408 2.00013
89 -5.4515 2.04422
90 -5.3234 2.04588
91 -5.3028 2.01449
92 -5.2606 1.89528
93 -0.8057 -0.00000
94 -0.7761 -0.00000
95 -0.3782 -0.00000
96 -0.2895 -0.00000
97 -0.2046 -0.00000
98 -0.1002 -0.00000
99 -0.0559 -0.00000
100 -0.0475 -0.00000
101 0.1423 -0.00000
102 0.1984 0.00000
103 0.2756 0.00000
104 0.3146 0.00000
105 0.3850 0.00000
106 0.4122 0.00000
107 0.5034 0.00000
108 0.5251 0.00000
109 0.5762 0.00000
110 0.5823 0.00000
111 0.6149 0.00000
112 0.6764 0.00000
113 0.6957 0.00000
114 0.7157 0.00000
115 0.7544 0.00000
116 0.7966 0.00000
117 0.8122 0.00000
118 0.8219 0.00000
119 0.8499 0.00000
120 0.8733 0.00000
121 0.9109 0.00000
122 0.9265 0.00000
123 0.9686 0.00000
124 1.0220 0.00000
125 1.0485 0.00000
126 1.0820 0.00000
127 1.0953 0.00000
128 1.1290 0.00000
129 1.1369 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 17.995 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 -4.311 0.001 -0.003 8.435 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.427
-0.004 -0.005 8.439 -0.003 0.005 -18.648 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003
0.003 0.004 0.005 -0.002 8.427 -0.010 0.003 -18.625
total augmentation occupancy for first ion, spin component: 1
7.333 -3.119 0.097 0.197 -0.019 0.014 0.031 -0.003
-3.119 1.354 -0.073 -0.156 0.023 -0.008 -0.017 0.002
0.097 -0.073 1.594 -0.002 -0.007 0.138 -0.003 0.005
0.197 -0.156 -0.002 1.594 0.006 -0.003 0.132 -0.001
-0.019 0.023 -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 4760.95428 4334.46623 5695.11044 587.54509 -498.52190 1195.11818
Hartree 6730.00885 6443.98182 7972.11403 532.25445 -428.27984 1181.14106
E(xc) -724.28033 -724.74858 -724.65669 0.14352 -0.29893 -0.17587
Local -13471.94440-12765.39683-15645.61271 -1121.08305 907.06666 -2383.69954
n-local -65.85207 -62.20197 -66.38880 -1.44060 0.60653 -1.79204
augment 10.82492 10.27324 10.05661 -0.12500 1.40728 0.02933
Kinetic 2743.28468 2742.30931 2735.35885 1.82591 17.72896 8.09989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2413247 -8.5540486 -11.2555351 -0.8796772 -0.2912469 -1.2789911
in kB -0.7550394 -1.5227892 -2.0037070 -0.1565999 -0.0518477 -0.2276856
external PRESSURE = -1.4271785 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 -.310E+02 -.105E+03 -.105E+03 0.297E+02 0.102E+03 -.984E+00 0.130E+01 0.325E+01 0.328E-04 -.205E-04 0.371E-04
0.614E+02 0.186E+03 0.252E+02 -.611E+02 -.183E+03 -.249E+02 -.404E+00 -.298E+01 -.396E+00 0.659E-04 0.108E-04 0.651E-05
0.157E+03 0.113E+03 0.271E+02 -.155E+03 -.110E+03 -.270E+02 -.186E+01 -.255E+01 -.172E+00 0.520E-04 0.354E-04 0.147E-04
-.156E+03 -.243E+02 -.857E+02 0.154E+03 0.237E+02 0.826E+02 0.151E+01 0.741E+00 0.321E+01 -.397E-04 -.251E-04 -.373E-04
0.653E+02 -.593E+02 -.122E+03 -.626E+02 0.592E+02 0.120E+03 -.274E+01 -.440E+00 0.125E+01 -.363E-04 0.152E-04 0.243E-04
0.552E+02 -.144E+03 -.584E+02 -.530E+02 0.142E+03 0.570E+02 -.215E+01 0.192E+01 0.139E+01 0.253E-05 -.158E-03 0.468E-04
0.876E+02 0.593E+02 0.311E+01 -.901E+02 -.609E+02 -.409E+01 0.249E+01 0.156E+01 0.103E+01 0.752E-04 -.898E-05 0.259E-04
0.122E+03 0.230E+02 -.175E+02 -.122E+03 -.258E+02 0.195E+02 -.520E-01 0.278E+01 -.197E+01 0.642E-05 0.504E-05 0.568E-04
-.130E+02 -.159E+03 0.128E+02 0.140E+02 0.161E+03 -.151E+02 -.990E+00 -.137E+01 0.223E+01 0.694E-04 0.339E-04 -.136E-04
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-.688E+02 -.538E+02 -.457E+02 0.660E+02 0.559E+02 0.476E+02 0.280E+01 -.193E+01 -.217E+01 0.495E-04 -.105E-03 0.271E-04
-.423E+02 -.853E+02 -.523E+02 0.409E+02 0.850E+02 0.546E+02 0.114E+01 0.351E+00 -.238E+01 -.752E-05 -.106E-03 0.477E-05
-.200E+03 0.108E+03 0.551E+02 0.203E+03 -.110E+03 -.566E+02 -.257E+01 0.204E+01 0.142E+01 0.683E-04 0.984E-04 -.577E-04
0.484E+02 0.996E+02 0.861E+02 -.502E+02 -.100E+03 -.883E+02 0.185E+01 0.100E+01 0.212E+01 -.881E-04 0.857E-04 0.174E-04
0.673E+02 0.114E+03 -.102E+03 -.690E+02 -.114E+03 0.103E+03 0.229E+01 0.865E-01 -.112E+01 -.910E-04 -.238E-04 -.129E-03
-.755E+02 -.489E+02 0.271E+03 0.111E+03 0.424E+02 -.282E+03 -.352E+02 0.656E+01 0.118E+02 0.114E-03 -.363E-04 0.134E-05
0.968E+02 -.743E+02 -.122E+03 -.107E+03 0.740E+02 0.141E+03 0.961E+01 0.143E+00 -.191E+02 0.179E-03 -.125E-04 0.171E-04
0.701E+02 -.120E+03 0.242E+03 -.360E+02 0.113E+03 -.240E+03 -.342E+02 0.731E+01 -.225E+01 0.864E-04 -.125E-03 0.142E-04
0.242E+03 -.228E+03 -.555E+02 -.227E+03 0.262E+03 0.480E+02 -.151E+02 -.341E+02 0.764E+01 0.123E-03 -.563E-04 0.923E-04
0.180E+02 0.102E+01 0.263E+03 -.431E+02 -.258E+02 -.273E+03 0.251E+02 0.247E+02 0.101E+02 0.673E-04 -.210E-04 -.125E-03
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-.879E+02 -.105E+03 0.254E+03 0.794E+02 0.713E+02 -.259E+03 0.850E+01 0.338E+02 0.461E+01 -.125E-04 -.205E-03 -.697E-04
-.299E+03 -.192E+03 -.132E+02 0.325E+03 0.183E+03 -.143E+02 -.255E+02 0.861E+01 0.271E+02 -.983E-04 -.259E-03 -.142E-04
-.279E+00 0.754E+02 -.213E+02 -.902E+00 -.777E+02 0.229E+02 0.704E+00 0.211E+01 -.126E+01 0.657E-04 0.329E-04 -.183E-04
0.926E+02 0.396E+02 -.207E+03 -.909E+02 -.548E+02 0.210E+03 -.166E+01 0.153E+02 -.298E+01 0.530E-05 0.320E-04 -.154E-04
-.252E+02 -.129E+03 0.116E+03 0.158E+02 0.124E+03 -.130E+03 0.108E+02 0.376E+01 0.129E+02 -.881E-04 -.250E-04 -.979E-04
-.422E+02 0.122E+03 0.522E+01 0.412E+02 -.123E+03 -.545E+01 0.915E+00 0.737E-01 0.145E+00 0.149E-04 0.230E-05 -.114E-03
-.709E+02 0.847E+02 -.209E+03 0.572E+02 -.905E+02 0.214E+03 0.129E+02 0.568E+01 -.563E+01 0.757E-04 0.295E-04 -.118E-03
-.753E+02 0.182E+03 0.100E+03 0.619E+02 -.182E+03 -.106E+03 0.134E+02 0.248E+00 0.526E+01 0.603E-04 0.109E-03 0.779E-04
0.450E+02 0.275E+02 -.727E+02 -.466E+02 -.302E+02 0.770E+02 0.155E+01 0.267E+01 -.428E+01 -.218E-06 0.223E-05 0.224E-04
0.101E+02 -.747E+02 -.422E+02 -.884E+01 0.796E+02 0.439E+02 -.125E+01 -.485E+01 -.175E+01 0.573E-05 -.952E-05 0.173E-04
0.453E+02 -.514E+02 0.771E+02 -.513E+02 0.553E+02 -.810E+02 0.599E+01 -.388E+01 0.383E+01 0.178E-04 -.972E-05 -.104E-04
0.279E+02 0.637E+02 -.497E+02 -.286E+02 -.660E+02 0.545E+02 0.746E+00 0.232E+01 -.481E+01 0.175E-04 -.104E-05 -.308E-06
-.347E+02 0.609E+02 0.336E+02 0.393E+02 -.628E+02 -.356E+02 -.464E+01 0.192E+01 0.197E+01 0.113E-04 -.397E-06 0.751E-05
0.505E+02 0.589E+02 0.412E+02 -.543E+02 -.606E+02 -.445E+02 0.382E+01 0.170E+01 0.328E+01 0.211E-04 -.209E-05 0.656E-06
0.727E+02 0.141E+02 0.471E+02 -.766E+02 -.136E+02 -.508E+02 0.389E+01 -.585E+00 0.366E+01 0.171E-05 0.388E-05 -.117E-04
0.577E+02 0.403E+02 -.476E+02 -.600E+02 -.420E+02 0.522E+02 0.228E+01 0.171E+01 -.452E+01 0.155E-05 0.466E-05 0.267E-04
0.438E+01 0.683E+02 0.276E+02 -.118E+01 -.722E+02 -.294E+02 -.318E+01 0.401E+01 0.172E+01 0.179E-04 -.141E-05 -.782E-05
0.657E+02 -.588E+02 0.936E+02 -.702E+02 0.625E+02 -.992E+02 0.458E+01 -.380E+01 0.566E+01 0.186E-05 -.721E-05 -.260E-04
0.113E+03 0.328E+01 -.452E+02 -.120E+03 -.528E+01 0.484E+02 0.715E+01 0.210E+01 -.330E+01 0.331E-04 0.214E-05 0.137E-04
-.542E+01 -.360E+02 0.505E+02 0.623E+01 0.369E+02 -.535E+02 -.108E+01 -.909E+00 0.291E+01 0.227E-04 -.504E-05 0.169E-04
0.824E+01 -.629E+02 -.307E+02 -.810E+01 0.651E+02 0.326E+02 -.123E+00 -.234E+01 -.190E+01 0.172E-04 -.122E-04 -.345E-05
-.170E+02 0.292E+02 -.106E+02 0.194E+02 -.308E+02 0.127E+02 -.211E+01 0.136E+01 -.187E+01 -.204E-04 0.109E-05 -.179E-04
-.602E+01 0.335E+02 0.523E+02 0.605E+01 -.348E+02 -.548E+02 -.185E+00 0.147E+01 0.262E+01 0.313E-05 0.100E-04 0.139E-04
0.276E+02 0.610E+02 -.483E+01 -.296E+02 -.632E+02 0.373E+01 0.196E+01 0.216E+01 0.106E+01 0.201E-04 0.238E-05 -.144E-05
-.170E+02 0.419E+02 -.329E+02 0.195E+02 -.432E+02 0.340E+02 -.249E+01 0.137E+01 -.127E+01 -.535E-05 0.995E-05 -.243E-04
0.866E+02 -.194E+02 -.283E+02 -.937E+02 0.217E+02 0.273E+02 0.682E+01 -.230E+01 0.988E+00 0.514E-04 -.125E-04 0.157E-04
-.181E+02 -.438E+02 -.793E+02 0.215E+02 0.480E+02 0.840E+02 -.325E+01 -.425E+01 -.477E+01 -.255E-04 -.224E-04 -.381E-04
-.604E+02 -.383E+02 0.395E+02 0.679E+02 0.407E+02 -.417E+02 -.692E+01 -.205E+01 0.181E+01 -.343E-04 -.948E-05 -.121E-04
0.218E+02 -.812E+02 -.413E+02 -.254E+02 0.877E+02 0.480E+02 0.299E+01 -.537E+01 -.530E+01 -.222E-05 -.206E-04 -.240E-04
-.228E+02 -.123E+02 -.840E+02 0.221E+02 0.125E+02 0.892E+02 0.891E+00 -.140E+00 -.515E+01 -.121E-04 -.426E-06 0.150E-05
-.967E+02 0.103E+02 -.906E+01 0.102E+03 -.115E+02 0.841E+01 -.521E+01 0.103E+01 0.448E+00 -.195E-04 -.103E-04 -.116E-04
-.359E+02 -.573E+02 0.861E+02 0.394E+02 0.636E+02 -.903E+02 -.333E+01 -.617E+01 0.427E+01 0.225E-04 0.242E-04 -.451E-04
0.168E+00 -.201E+02 -.857E+02 0.787E+00 0.208E+02 0.917E+02 -.920E+00 -.729E+00 -.548E+01 -.160E-04 0.768E-05 0.445E-05
0.382E+02 0.325E+02 -.167E+02 -.407E+02 -.371E+02 0.161E+02 0.240E+01 0.469E+01 0.824E+00 -.997E-05 0.764E-05 0.184E-05
0.516E+02 -.550E+02 -.556E+01 -.556E+02 0.594E+02 0.361E+01 0.364E+01 -.390E+01 0.186E+01 -.102E-04 -.413E-05 0.107E-04
0.126E+02 -.816E+02 0.142E+02 -.128E+02 0.864E+02 -.163E+02 0.259E+00 -.490E+01 0.208E+01 -.482E-05 -.346E-04 0.857E-05
0.489E+01 -.364E+02 -.727E+02 -.468E+01 0.370E+02 0.781E+02 -.179E+00 -.654E+00 -.532E+01 -.197E-05 -.273E-04 0.364E-04
0.624E+02 -.147E+02 0.494E+00 -.670E+02 0.123E+02 -.158E+01 0.478E+01 0.221E+01 0.105E+01 -.911E-05 -.358E-04 0.591E-05
-.288E+02 -.874E+02 0.899E+02 0.303E+02 0.938E+02 -.952E+02 -.145E+01 -.626E+01 0.532E+01 -.178E-05 -.279E-04 -.325E-04
-.355E+02 -.856E+02 -.782E+02 0.357E+02 0.915E+02 0.850E+02 -.202E+00 -.558E+01 -.651E+01 -.100E-04 -.407E-04 0.102E-04
-.455E+02 0.149E+02 0.527E+02 0.462E+02 -.151E+02 -.557E+02 -.607E+00 0.200E+00 0.298E+01 0.153E-04 0.104E-04 -.101E-04
-.716E+02 0.287E+02 -.185E+02 0.741E+02 -.297E+02 0.202E+02 -.241E+01 0.937E+00 -.170E+01 0.102E-04 0.101E-05 -.246E-04
0.356E+02 0.452E+02 0.392E+00 -.382E+02 -.465E+02 0.607E+00 0.261E+01 0.136E+01 -.948E+00 -.270E-04 0.496E-05 0.187E-05
0.514E+01 0.134E+01 0.529E+02 -.566E+01 0.310E+00 -.552E+02 0.523E+00 -.174E+01 0.244E+01 -.108E-04 0.203E-04 -.110E-05
0.342E+02 -.201E+01 -.293E+02 -.367E+02 0.414E+01 0.296E+02 0.237E+01 -.203E+01 -.335E+00 -.277E-04 0.105E-04 -.200E-04
0.166E+02 0.582E+02 -.251E+02 -.176E+02 -.610E+02 0.255E+02 0.108E+01 0.285E+01 -.409E+00 -.153E-04 -.117E-04 -.311E-04
-.271E+02 -.573E+02 -.559E+02 0.283E+02 0.645E+02 0.576E+02 -.110E+01 -.702E+01 -.170E+01 0.739E-05 0.528E-04 -.322E-05
-.776E+02 0.576E+02 -.449E+02 0.838E+02 -.619E+02 0.465E+02 -.588E+01 0.419E+01 -.150E+01 0.430E-04 -.223E-04 -.165E-04
-.701E+02 0.125E+02 0.661E+02 0.752E+02 -.110E+02 -.710E+02 -.511E+01 -.145E+01 0.489E+01 0.426E-04 0.412E-04 -.165E-04
-.342E+02 0.853E+02 -.304E+02 0.360E+02 -.908E+02 0.345E+02 -.183E+01 0.559E+01 -.406E+01 0.101E-04 -.534E-05 0.398E-04
-----------------------------------------------------------------------------------------------
0.322E+02 -.518E+02 -.290E+02 0.128E-12 -.142E-12 -.313E-12 -.322E+02 0.518E+02 0.290E+02 0.981E-03 -.783E-03 -.565E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53197 10.52507 4.94809 -0.131653 -0.004782 -0.046354
8.10701 7.91302 4.24941 -0.041012 -0.065008 -0.029422
4.19802 9.10076 3.47294 -0.051989 0.011524 -0.009514
19.57506 12.84414 7.23519 -0.320419 0.207925 0.101678
16.80706 11.61580 7.71446 -0.085194 -0.553760 -0.400473
17.78905 15.50991 7.20374 0.056581 -0.048615 -0.014836
8.13137 9.77654 4.32269 -0.080497 -0.023992 0.049542
5.13252 10.69978 3.74528 0.061648 -0.072918 0.021874
10.81098 10.75808 5.45163 0.073132 0.062161 -0.049995
13.32220 9.41687 5.18380 0.175923 -0.525871 0.118898
11.29370 8.40321 7.32876 0.061580 0.039580 -0.069573
18.33262 11.54191 6.67096 -0.001553 0.176727 -0.285328
19.28718 14.56018 6.53823 -0.169768 0.101722 -0.103552
19.04042 8.44754 6.46372 0.133329 -0.319268 -0.093507
17.04019 6.43966 5.40793 0.067551 0.302410 -0.124230
16.88935 7.34283 8.32057 0.586052 0.044411 0.567992
8.51763 10.37725 2.83178 0.048790 0.001557 0.064292
9.26012 10.26625 5.42715 -0.451814 -0.140014 0.001428
5.87038 11.24680 2.34563 -0.107203 0.080584 -0.141429
4.06522 11.89983 4.18085 -0.319050 -0.024575 0.093954
17.85077 11.74256 5.09201 0.104861 -0.109171 0.088974
18.91454 10.02538 6.88298 0.118596 -0.036773 0.006114
19.13395 14.31310 4.88615 0.079699 -0.102015 0.123644
20.64346 15.50976 6.74201 -0.039928 -0.294160 -0.374469
11.80635 9.43361 5.99182 -0.477378 -0.240262 0.304610
10.45521 9.17954 8.61730 0.029765 0.152308 0.061701
13.59615 11.08578 4.95970 1.306346 -0.611456 -1.292627
17.63698 7.45010 6.73350 -0.114744 -0.036037 -0.084514
17.96905 7.71933 9.64728 -0.769428 -0.151821 -0.606646
18.07487 5.18838 4.82894 0.025638 -0.108333 0.065864
6.20086 9.96093 5.83505 -0.043157 -0.017886 0.020386
6.79181 11.53735 5.30187 -0.003123 0.029326 0.001765
7.77938 10.84331 2.39029 -0.056738 0.024168 -0.036092
7.94652 7.44913 5.23418 0.001009 0.027956 -0.000692
9.05682 7.52834 3.84692 0.002877 0.027977 0.011291
7.30563 7.57300 3.57284 0.028673 -0.013557 0.028829
3.40107 9.23076 2.72534 -0.025249 -0.024163 -0.015113
3.72951 8.76139 4.41059 -0.015348 -0.014289 -0.005659
4.85554 8.29019 3.12438 0.022536 0.038263 -0.001422
5.30708 11.68995 1.68726 0.083467 -0.060296 0.091080
3.21845 11.61937 4.57243 0.191712 0.096113 -0.096108
11.28338 11.16945 4.10397 -0.268858 0.003883 -0.028833
10.89438 11.92357 6.39499 0.015361 -0.073442 -0.036890
14.31557 8.76182 6.05855 0.280273 -0.266457 0.221425
13.40230 8.69038 3.86542 -0.152008 0.185628 0.096431
10.35117 7.37391 6.81531 -0.051356 -0.053930 -0.039151
12.50114 7.75988 7.92324 0.052014 0.051176 -0.114804
9.50759 9.50991 8.47198 -0.200601 -0.017290 -0.081234
10.92031 9.79358 9.28307 0.134386 -0.075026 -0.061086
14.53499 11.36162 4.72210 0.570258 0.315194 -0.394618
13.23640 11.72325 5.61076 -0.631886 1.166254 1.343598
19.37913 12.88350 8.32198 0.133209 0.114590 0.067934
20.65255 12.62973 7.12820 -0.168765 -0.189050 -0.206346
18.26184 12.47965 4.60346 0.070333 0.116805 0.048673
16.99419 11.75533 8.77276 0.035000 -0.027898 0.482604
16.31484 10.64104 7.54524 -0.098117 0.096764 0.241963
16.11924 12.37201 7.36338 -0.375823 0.525389 -0.093887
17.75048 16.52298 6.76731 0.091623 -0.064333 -0.033809
17.84194 15.63931 8.29555 0.034143 -0.031137 0.057324
16.81432 15.04288 6.98506 0.163545 -0.121233 -0.032478
19.30356 15.05635 4.28822 0.008296 0.079514 0.015141
20.63918 16.12629 7.47823 0.023427 0.337808 0.343482
19.33392 8.32832 4.99909 0.030323 0.007228 0.050139
20.20006 7.98252 7.27382 0.030222 -0.124522 -0.028293
15.78587 5.79241 5.89670 0.054957 0.067659 0.050588
16.79230 7.30148 4.20388 0.007495 -0.087735 0.165502
15.78190 8.31727 8.46974 -0.130419 0.100676 -0.030725
16.37979 5.94971 8.49983 0.040047 0.030885 -0.044221
18.13275 8.69228 9.87229 0.079469 0.182896 0.081411
18.78074 7.15236 9.84117 0.295639 -0.161161 0.048607
18.80349 5.39639 4.15197 0.012052 0.045665 -0.022469
18.34497 4.40015 5.41420 -0.038759 0.039513 -0.008340
-----------------------------------------------------------------------------------
total drift: 0.011328 -0.009313 0.021164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8353971825 eV
energy without entropy= -382.8827749502 energy(sigma->0) = -382.85118977
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.486 0.013 2.170
5 0.675 1.527 0.018 2.219
6 0.671 1.495 0.017 2.183
7 0.669 0.966 0.335 1.970
8 0.673 0.964 0.321 1.959
9 0.681 0.979 0.282 1.941
10 0.685 1.006 0.253 1.943
11 0.678 0.978 0.234 1.890
12 0.667 0.965 0.339 1.971
13 0.670 0.946 0.311 1.928
14 0.672 0.964 0.276 1.912
15 0.677 0.972 0.232 1.881
16 0.679 0.971 0.229 1.879
17 1.244 2.951 0.010 4.205
18 1.239 2.978 0.006 4.222
19 1.242 2.951 0.010 4.203
20 1.246 2.941 0.010 4.197
21 1.243 2.950 0.010 4.202
22 1.235 2.984 0.005 4.223
23 1.241 2.952 0.010 4.203
24 1.245 2.949 0.011 4.205
25 0.972 2.209 0.006 3.187
26 0.964 2.237 0.014 3.214
27 0.972 2.269 0.016 3.256
28 0.974 2.188 0.006 3.167
29 0.961 2.235 0.014 3.211
30 0.963 2.237 0.014 3.213
31 0.159 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 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.154 0.001 0.000 0.155
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 0.164 0.004 0.000 0.168
51 0.172 0.005 0.000 0.177
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.150 0.006 0.000 0.156
55 0.165 0.002 0.000 0.167
56 0.160 0.002 0.000 0.162
57 0.166 0.002 0.000 0.168
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 0.154 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 0.162 0.004 0.000 0.167
70 0.163 0.004 0.000 0.168
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.15 55.87 3.06 92.07
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 737.174
User time (sec): 649.479
System time (sec): 87.695
Elapsed time (sec): 736.837
Maximum memory used (kb): 1305548.
Average memory used (kb): N/A
Minor page faults: 389798
Major page faults: 0
Voluntary context switches: 12995