iterations/neb0_image07_iter58_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 10:11:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.274 0.395 0.289- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.144 0.455 0.238- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.652 0.643 0.476- 52 1.10 53 1.12 12 1.86 13 1.89
5 0.563 0.581 0.519- 56 1.08 57 1.11 55 1.11 12 1.86
6 0.590 0.776 0.475- 59 1.10 60 1.11 58 1.11 13 1.91
7 0.275 0.489 0.294- 18 1.64 17 1.66 2 1.87 1 1.87
8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.363 0.536 0.369- 42 1.48 43 1.51 18 1.62 25 1.74
10 0.444 0.469 0.344- 44 1.47 45 1.55 25 1.73 27 1.75
11 0.380 0.418 0.494- 46 1.48 47 1.50 26 1.74 25 1.74
12 0.611 0.579 0.441- 22 1.64 21 1.64 5 1.86 4 1.86
13 0.640 0.728 0.430- 23 1.68 24 1.68 4 1.89 6 1.91
14 0.632 0.423 0.424- 63 1.48 64 1.49 22 1.65 28 1.75
15 0.564 0.323 0.353- 66 1.47 65 1.49 30 1.74 28 1.79
16 0.560 0.367 0.550- 68 1.49 67 1.51 29 1.70 28 1.76
17 0.288 0.519 0.195- 33 0.98 7 1.66
18 0.311 0.513 0.368- 9 1.62 7 1.64
19 0.199 0.562 0.162- 40 0.96 8 1.68
20 0.139 0.595 0.285- 41 0.97 8 1.67
21 0.591 0.589 0.340- 54 0.96 12 1.64
22 0.629 0.502 0.453- 12 1.64 14 1.65
23 0.633 0.717 0.320- 61 0.97 13 1.68
24 0.685 0.778 0.441- 62 0.98 13 1.68
25 0.395 0.469 0.404- 10 1.73 9 1.74 11 1.74
26 0.352 0.458 0.581- 49 1.02 48 1.02 11 1.74
27 0.448 0.555 0.319- 50 0.98 51 1.06 10 1.75
28 0.585 0.373 0.443- 14 1.75 16 1.76 15 1.79
29 0.596 0.386 0.635- 70 1.03 69 1.03 16 1.70
30 0.599 0.259 0.315- 71 1.02 72 1.02 15 1.74
31 0.210 0.497 0.395- 1 1.10
32 0.230 0.576 0.360- 1 1.11
33 0.263 0.542 0.165- 17 0.98
34 0.268 0.372 0.355- 2 1.10
35 0.306 0.376 0.262- 2 1.10
36 0.247 0.378 0.244- 2 1.10
37 0.117 0.461 0.188- 3 1.10
38 0.128 0.438 0.300- 3 1.10
39 0.166 0.414 0.215- 3 1.10
40 0.180 0.584 0.119- 19 0.96
41 0.111 0.581 0.311- 20 0.97
42 0.378 0.557 0.279- 9 1.48
43 0.367 0.595 0.432- 9 1.51
44 0.480 0.444 0.404- 10 1.47
45 0.449 0.427 0.258- 10 1.55
46 0.348 0.367 0.462- 11 1.48
47 0.420 0.387 0.534- 11 1.50
48 0.321 0.475 0.571- 26 1.02
49 0.368 0.489 0.625- 26 1.02
50 0.479 0.568 0.318- 27 0.98
51 0.430 0.588 0.360- 27 1.06
52 0.644 0.645 0.548- 4 1.10
53 0.689 0.636 0.472- 4 1.12
54 0.603 0.623 0.303- 21 0.96
55 0.569 0.594 0.590- 5 1.11
56 0.552 0.530 0.514- 5 1.08
57 0.537 0.614 0.491- 5 1.11
58 0.588 0.827 0.446- 6 1.11
59 0.591 0.783 0.548- 6 1.10
60 0.557 0.753 0.460- 6 1.11
61 0.639 0.754 0.279- 23 0.97
62 0.685 0.808 0.492- 24 0.98
63 0.641 0.417 0.328- 14 1.48
64 0.670 0.399 0.480- 14 1.49
65 0.523 0.290 0.387- 15 1.49
66 0.556 0.365 0.275- 15 1.47
67 0.523 0.417 0.561- 16 1.51
68 0.542 0.298 0.561- 16 1.49
69 0.601 0.435 0.653- 29 1.03
70 0.623 0.358 0.651- 29 1.03
71 0.623 0.270 0.271- 30 1.02
72 0.608 0.221 0.355- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221116790 0.525943740 0.335851770
0.273753610 0.395117200 0.288921050
0.143662220 0.454592410 0.237955170
0.652424740 0.642518570 0.476492940
0.562968200 0.580896230 0.519267100
0.589624830 0.775889240 0.475116390
0.274505590 0.488519610 0.294309750
0.174760550 0.534430860 0.255801910
0.362987550 0.536250150 0.368867930
0.444436850 0.469226630 0.344405950
0.379708680 0.418463840 0.493779870
0.610738630 0.578988840 0.440763360
0.640077630 0.728391030 0.430176650
0.631553230 0.422917750 0.424431160
0.563955420 0.322846870 0.353186730
0.560481690 0.366958950 0.550076310
0.287546710 0.518629950 0.194841030
0.311334950 0.513298110 0.368396520
0.199228380 0.562028650 0.162190380
0.139127690 0.594673250 0.285029600
0.590717160 0.589087490 0.340048880
0.628763220 0.502312420 0.453424400
0.632823410 0.717281690 0.320215640
0.685203850 0.777706590 0.441172840
0.394885990 0.468530860 0.403694210
0.352081860 0.457504440 0.581077180
0.447716840 0.554521470 0.318987820
0.584505880 0.373011430 0.443030590
0.595615080 0.385901960 0.634910790
0.598734840 0.259107570 0.315086570
0.210251280 0.497394180 0.394901590
0.230217780 0.576350510 0.360024950
0.262906260 0.541801830 0.165009750
0.268454540 0.371852970 0.354579920
0.305506280 0.376053700 0.262214620
0.247082550 0.378057980 0.243818110
0.117216280 0.460902150 0.188086240
0.128128520 0.437550060 0.300367010
0.165826490 0.414425960 0.214883250
0.180468960 0.583743240 0.118713770
0.111037800 0.580973670 0.310604040
0.378281470 0.556732900 0.278999470
0.367191050 0.594812770 0.431626280
0.479618430 0.443512440 0.403757270
0.448986900 0.427082430 0.258225490
0.348210580 0.366644570 0.461701720
0.420172780 0.386891030 0.534159230
0.320591320 0.475197380 0.571289180
0.367511370 0.488712460 0.624859010
0.479130300 0.567559570 0.317550160
0.429555590 0.588334050 0.359819390
0.644486650 0.645330280 0.548097610
0.689253620 0.635536430 0.471564820
0.603405850 0.623485840 0.302974750
0.569495540 0.594343770 0.589933410
0.551881340 0.529909550 0.513659630
0.536928940 0.614141140 0.491453150
0.588139690 0.826675960 0.445794220
0.590896690 0.782791970 0.548069780
0.557062330 0.752678060 0.460025110
0.639262580 0.753658880 0.279024930
0.684836430 0.807978220 0.492466140
0.640807790 0.416994140 0.327647180
0.669997490 0.399472380 0.479574080
0.522685940 0.289949390 0.387053030
0.556183980 0.365215070 0.274789530
0.523025770 0.417066880 0.561047550
0.542432360 0.298032050 0.560758590
0.601046040 0.435059160 0.652516920
0.623266810 0.357944420 0.650602180
0.623277320 0.270388300 0.270924720
0.607916080 0.220517320 0.355129670
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)
0.22111679 0.52594374 0.33585177
0.27375361 0.39511720 0.28892105
0.14366222 0.45459241 0.23795517
0.65242474 0.64251857 0.47649294
0.56296820 0.58089623 0.51926710
0.58962483 0.77588924 0.47511639
0.27450559 0.48851961 0.29430975
0.17476055 0.53443086 0.25580191
0.36298755 0.53625015 0.36886793
0.44443685 0.46922663 0.34440595
0.37970868 0.41846384 0.49377987
0.61073863 0.57898884 0.44076336
0.64007763 0.72839103 0.43017665
0.63155323 0.42291775 0.42443116
0.56395542 0.32284687 0.35318673
0.56048169 0.36695895 0.55007631
0.28754671 0.51862995 0.19484103
0.31133495 0.51329811 0.36839652
0.19922838 0.56202865 0.16219038
0.13912769 0.59467325 0.28502960
0.59071716 0.58908749 0.34004888
0.62876322 0.50231242 0.45342440
0.63282341 0.71728169 0.32021564
0.68520385 0.77770659 0.44117284
0.39488599 0.46853086 0.40369421
0.35208186 0.45750444 0.58107718
0.44771684 0.55452147 0.31898782
0.58450588 0.37301143 0.44303059
0.59561508 0.38590196 0.63491079
0.59873484 0.25910757 0.31508657
0.21025128 0.49739418 0.39490159
0.23021778 0.57635051 0.36002495
0.26290626 0.54180183 0.16500975
0.26845454 0.37185297 0.35457992
0.30550628 0.37605370 0.26221462
0.24708255 0.37805798 0.24381811
0.11721628 0.46090215 0.18808624
0.12812852 0.43755006 0.30036701
0.16582649 0.41442596 0.21488325
0.18046896 0.58374324 0.11871377
0.11103780 0.58097367 0.31060404
0.37828147 0.55673290 0.27899947
0.36719105 0.59481277 0.43162628
0.47961843 0.44351244 0.40375727
0.44898690 0.42708243 0.25822549
0.34821058 0.36664457 0.46170172
0.42017278 0.38689103 0.53415923
0.32059132 0.47519738 0.57128918
0.36751137 0.48871246 0.62485901
0.47913030 0.56755957 0.31755016
0.42955559 0.58833405 0.35981939
0.64448665 0.64533028 0.54809761
0.68925362 0.63553643 0.47156482
0.60340585 0.62348584 0.30297475
0.56949554 0.59434377 0.58993341
0.55188134 0.52990955 0.51365963
0.53692894 0.61414114 0.49145315
0.58813969 0.82667596 0.44579422
0.59089669 0.78279197 0.54806978
0.55706233 0.75267806 0.46002511
0.63926258 0.75365888 0.27902493
0.68483643 0.80797822 0.49246614
0.64080779 0.41699414 0.32764718
0.66999749 0.39947238 0.47957408
0.52268594 0.28994939 0.38705303
0.55618398 0.36521507 0.27478953
0.52302577 0.41706688 0.56104755
0.54243236 0.29803205 0.56075859
0.60104604 0.43505916 0.65251692
0.62326681 0.35794442 0.65060218
0.62327732 0.27038830 0.27092472
0.60791608 0.22051732 0.35512967
position of ions in cartesian coordinates (Angst):
6.63350370 10.51887480 5.03777655
8.21260830 7.90234400 4.33381575
4.30986660 9.09184820 3.56932755
19.57274220 12.85037140 7.14739410
16.88904600 11.61792460 7.78900650
17.68874490 15.51778480 7.12674585
8.23516770 9.77039220 4.41464625
5.24281650 10.68861720 3.83702865
10.88962650 10.72500300 5.53301895
13.33310550 9.38453260 5.16608925
11.39126040 8.36927680 7.40669805
18.32215890 11.57977680 6.61145040
19.20232890 14.56782060 6.45264975
18.94659690 8.45835500 6.36646740
16.91866260 6.45693740 5.29780095
16.81445070 7.33917900 8.25114465
8.62640130 10.37259900 2.92261545
9.34004850 10.26596220 5.52594780
5.97685140 11.24057300 2.43285570
4.17383070 11.89346500 4.27544400
17.72151480 11.78174980 5.10073320
18.86289660 10.04624840 6.80136600
18.98470230 14.34563380 4.80323460
20.55611550 15.55413180 6.61759260
11.84657970 9.37061720 6.05541315
10.56245580 9.15008880 8.71615770
13.43150520 11.09042940 4.78481730
17.53517640 7.46022860 6.64545885
17.86845240 7.71803920 9.52366185
17.96204520 5.18215140 4.72629855
6.30753840 9.94788360 5.92352385
6.90653340 11.52701020 5.40037425
7.88718780 10.83603660 2.47514625
8.05363620 7.43705940 5.31869880
9.16518840 7.52107400 3.93321930
7.41247650 7.56115960 3.65727165
3.51648840 9.21804300 2.82129360
3.84385560 8.75100120 4.50550515
4.97479470 8.28851920 3.22324875
5.41406880 11.67486480 1.78070655
3.33113400 11.61947340 4.65906060
11.34844410 11.13465800 4.18499205
11.01573150 11.89625540 6.47439420
14.38855290 8.87024880 6.05635905
13.46960700 8.54164860 3.87338235
10.44631740 7.33289140 6.92552580
12.60518340 7.73782060 8.01238845
9.61773960 9.50394760 8.56933770
11.02534110 9.77424920 9.37288515
14.37390900 11.35119140 4.76325240
12.88666770 11.76668100 5.39729085
19.33459950 12.90660560 8.22146415
20.67760860 12.71072860 7.07347230
18.10217550 12.46971680 4.54462125
17.08486620 11.88687540 8.84900115
16.55644020 10.59819100 7.70489445
16.10786820 12.28282280 7.37179725
17.64419070 16.53351920 6.68691330
17.72690070 15.65583940 8.22104670
16.71186990 15.05356120 6.90037665
19.17787740 15.07317760 4.18537395
20.54509290 16.15956440 7.38699210
19.22423370 8.33988280 4.91470770
20.09992470 7.98944760 7.19361120
15.68057820 5.79898780 5.80579545
16.68551940 7.30430140 4.12184295
15.69077310 8.34133760 8.41571325
16.27297080 5.96064100 8.41137885
18.03138120 8.70118320 9.78775380
18.69800430 7.15888840 9.75903270
18.69831960 5.40776600 4.06387080
18.23748240 4.41034640 5.32694505
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1444 (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) : 0.1448402E+04 (-0.4424098E+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 = 15000.00132471
-Hartree energ DENC = -20515.22434332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27822568
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01337509
eigenvalues EBANDS = -1106.51646719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.40206714 eV
energy without entropy = 1448.38869206 energy(sigma->0) = 1448.39760878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216402E+04 (-0.1140023E+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 = 15000.00132471
-Hartree energ DENC = -20515.22434332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27822568
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04496447
eigenvalues EBANDS = -2322.94980259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.00032112 eV
energy without entropy = 231.95535665 energy(sigma->0) = 231.98533297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5988872E+03 (-0.5953495E+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 = 15000.00132471
-Hartree energ DENC = -20515.22434332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27822568
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02863374
eigenvalues EBANDS = -2921.82064986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.88685688 eV
energy without entropy = -366.91549061 energy(sigma->0) = -366.89640146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6516075E+02 (-0.6493094E+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 = 15000.00132471
-Hartree energ DENC = -20515.22434332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27822568
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01293933
eigenvalues EBANDS = -2986.96570543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.04760686 eV
energy without entropy = -432.06054618 energy(sigma->0) = -432.05191997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1396009E+01 (-0.1393373E+01)
number of electron 183.9999904 magnetization
augmentation part 8.2926277 magnetization
Broyden mixing:
rms(total) = 0.42738E+01 rms(broyden)= 0.42713E+01
rms(prec ) = 0.44339E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -20515.22434332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27822568
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01293725
eigenvalues EBANDS = -2988.36171243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44361593 eV
energy without entropy = -433.45655318 energy(sigma->0) = -433.44792835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594706E+02 (-0.1505867E+02)
number of electron 183.9999928 magnetization
augmentation part 6.3800960 magnetization
Broyden mixing:
rms(total) = 0.20942E+01 rms(broyden)= 0.20934E+01
rms(prec ) = 0.21321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -20944.47751616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.55356784
PAW double counting = 10140.59822615 -9995.11499897
entropy T*S EENTRO = 0.04490515
eigenvalues EBANDS = -2533.34376933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.49655503 eV
energy without entropy = -387.54146018 energy(sigma->0) = -387.51152341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3423124E+01 (-0.1323912E+01)
number of electron 183.9999932 magnetization
augmentation part 6.0972819 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.2809 1.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21085.87452400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.62616486
PAW double counting = 15057.99658323 -14913.21686994
entropy T*S EENTRO = 0.02592774
eigenvalues EBANDS = -2395.87374279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07343061 eV
energy without entropy = -384.09935835 energy(sigma->0) = -384.08207319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1452548E+01 (-0.2032659E+00)
number of electron 183.9999929 magnetization
augmentation part 6.1842306 magnetization
Broyden mixing:
rms(total) = 0.43816E+00 rms(broyden)= 0.43808E+00
rms(prec ) = 0.45756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2560 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21160.06958527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.62091615
PAW double counting = 17292.63555400 -17148.07794596
entropy T*S EENTRO = 0.04087040
eigenvalues EBANDS = -2324.01372210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.62088248 eV
energy without entropy = -382.66175288 energy(sigma->0) = -382.63450595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5443854E+00 (-0.1641485E+00)
number of electron 183.9999929 magnetization
augmentation part 6.1578958 magnetization
Broyden mixing:
rms(total) = 0.13102E+00 rms(broyden)= 0.13087E+00
rms(prec ) = 0.14947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
2.2932 1.1109 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21242.98335613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73316732
PAW double counting = 18945.86813612 -18801.61221253
entropy T*S EENTRO = 0.02415115
eigenvalues EBANDS = -2244.34941335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.07649711 eV
energy without entropy = -382.10064826 energy(sigma->0) = -382.08454750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5882619E-01 (-0.3384358E-01)
number of electron 183.9999930 magnetization
augmentation part 6.1509325 magnetization
Broyden mixing:
rms(total) = 0.83011E-01 rms(broyden)= 0.82934E-01
rms(prec ) = 0.99527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.2881 1.1956 0.9346 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21261.09746155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21690823
PAW double counting = 19033.96473393 -18889.67924407
entropy T*S EENTRO = 0.01771520
eigenvalues EBANDS = -2226.68335297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.01767092 eV
energy without entropy = -382.03538612 energy(sigma->0) = -382.02357599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3261911E-01 (-0.4641993E-02)
number of electron 183.9999930 magnetization
augmentation part 6.1483887 magnetization
Broyden mixing:
rms(total) = 0.62111E-01 rms(broyden)= 0.62065E-01
rms(prec ) = 0.78237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
2.2467 1.4029 0.9752 0.9752 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21274.18195326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47662668
PAW double counting = 19050.03950233 -18905.71448234
entropy T*S EENTRO = 0.02988888
eigenvalues EBANDS = -2213.87766441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98505181 eV
energy without entropy = -382.01494070 energy(sigma->0) = -381.99501478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7010895E-02 (-0.2915494E-01)
number of electron 183.9999929 magnetization
augmentation part 6.1428319 magnetization
Broyden mixing:
rms(total) = 0.91000E-01 rms(broyden)= 0.90833E-01
rms(prec ) = 0.10381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
2.2011 2.2011 1.0933 1.0933 0.7848 0.7848 0.5804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21291.74353578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78245372
PAW double counting = 19038.34478349 -18893.97150220
entropy T*S EENTRO = 0.02705814
eigenvalues EBANDS = -2196.66032859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.97804092 eV
energy without entropy = -382.00509906 energy(sigma->0) = -381.98706030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2897128E-01 (-0.4954510E-02)
number of electron 183.9999929 magnetization
augmentation part 6.1443687 magnetization
Broyden mixing:
rms(total) = 0.45736E-01 rms(broyden)= 0.45703E-01
rms(prec ) = 0.55671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.3286 2.3286 1.1079 1.1079 0.7452 0.7452 0.7279 0.7279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21304.65032122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96874460
PAW double counting = 19016.59116428 -18872.17501514
entropy T*S EENTRO = 0.03623578
eigenvalues EBANDS = -2183.96290825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94906964 eV
energy without entropy = -381.98530542 energy(sigma->0) = -381.96114824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1232808E-02 (-0.3776542E-02)
number of electron 183.9999930 magnetization
augmentation part 6.1444200 magnetization
Broyden mixing:
rms(total) = 0.41552E-01 rms(broyden)= 0.41374E-01
rms(prec ) = 0.49829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
2.6107 2.6107 1.0731 1.0731 1.1276 1.1276 0.9179 0.5993 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21314.32987524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11193197
PAW double counting = 19015.67850809 -18871.24938686
entropy T*S EENTRO = 0.03923593
eigenvalues EBANDS = -2174.44374664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95030245 eV
energy without entropy = -381.98953838 energy(sigma->0) = -381.96338109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1366036E-02 (-0.1084037E-02)
number of electron 183.9999930 magnetization
augmentation part 6.1424163 magnetization
Broyden mixing:
rms(total) = 0.26134E-01 rms(broyden)= 0.26129E-01
rms(prec ) = 0.32086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
3.2160 2.5022 1.1738 1.1738 1.0316 1.0316 1.0073 0.8464 0.6317 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21328.24351010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29100313
PAW double counting = 19003.91269251 -18859.46395717
entropy T*S EENTRO = 0.03789101
eigenvalues EBANDS = -2160.72881817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95166849 eV
energy without entropy = -381.98955950 energy(sigma->0) = -381.96429883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5487569E-02 (-0.6848970E-03)
number of electron 183.9999930 magnetization
augmentation part 6.1401076 magnetization
Broyden mixing:
rms(total) = 0.11323E-01 rms(broyden)= 0.11245E-01
rms(prec ) = 0.16239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
3.5303 2.4991 1.3457 1.3457 1.0558 1.0558 0.9791 0.9791 0.7770 0.6309
0.6309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21337.19324887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38948415
PAW double counting = 18992.30605739 -18847.84938271
entropy T*S EENTRO = 0.03686250
eigenvalues EBANDS = -2151.88995882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95715606 eV
energy without entropy = -381.99401855 energy(sigma->0) = -381.96944356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1184770E-01 (-0.3518229E-03)
number of electron 183.9999930 magnetization
augmentation part 6.1405474 magnetization
Broyden mixing:
rms(total) = 0.11969E-01 rms(broyden)= 0.11947E-01
rms(prec ) = 0.14729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
4.1232 2.4826 1.6328 1.2554 1.2554 1.0372 1.0372 0.9933 0.8677 0.8677
0.6357 0.6357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21344.87607595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42433178
PAW double counting = 18977.33964941 -18832.87735855
entropy T*S EENTRO = 0.03656003
eigenvalues EBANDS = -2144.25914077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96900376 eV
energy without entropy = -382.00556378 energy(sigma->0) = -381.98119043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7408501E-02 (-0.1405448E-03)
number of electron 183.9999930 magnetization
augmentation part 6.1407725 magnetization
Broyden mixing:
rms(total) = 0.64200E-02 rms(broyden)= 0.64015E-02
rms(prec ) = 0.81455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
4.9612 2.4891 1.7774 1.5456 1.0437 1.0437 1.1626 1.1626 0.9342 0.9342
0.8205 0.6373 0.6373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21350.00059896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45520587
PAW double counting = 18975.25823319 -18830.79404664
entropy T*S EENTRO = 0.03735832
eigenvalues EBANDS = -2139.17559435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.97641226 eV
energy without entropy = -382.01377058 energy(sigma->0) = -381.98886503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6525997E-02 (-0.1245712E-03)
number of electron 183.9999930 magnetization
augmentation part 6.1400086 magnetization
Broyden mixing:
rms(total) = 0.84608E-02 rms(broyden)= 0.84504E-02
rms(prec ) = 0.97168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
5.7015 2.5804 2.5804 1.2079 1.2079 0.6367 0.6367 1.0528 1.0528 0.9657
0.9860 0.9860 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21353.11386923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46827308
PAW double counting = 18975.23262244 -18830.76758556
entropy T*S EENTRO = 0.03643817
eigenvalues EBANDS = -2136.08184746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98293826 eV
energy without entropy = -382.01937642 energy(sigma->0) = -381.99508431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5667290E-02 (-0.7604462E-04)
number of electron 183.9999930 magnetization
augmentation part 6.1402208 magnetization
Broyden mixing:
rms(total) = 0.45690E-02 rms(broyden)= 0.45210E-02
rms(prec ) = 0.53350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
6.0392 2.7272 2.5825 1.3829 1.3829 0.6364 0.6364 0.9875 0.9875 0.9889
0.9889 0.9886 0.9886 0.8851 0.5477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21354.83137598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47003325
PAW double counting = 18980.19331851 -18835.72972171
entropy T*S EENTRO = 0.03665968
eigenvalues EBANDS = -2134.37054960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98860555 eV
energy without entropy = -382.02526522 energy(sigma->0) = -382.00082544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2922803E-02 (-0.2093609E-04)
number of electron 183.9999930 magnetization
augmentation part 6.1400744 magnetization
Broyden mixing:
rms(total) = 0.23885E-02 rms(broyden)= 0.23867E-02
rms(prec ) = 0.29718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6022
6.7943 3.3247 2.4296 1.9188 1.1373 1.1373 0.6359 0.6359 1.1909 1.1909
0.9926 0.9926 0.8948 0.8948 0.7323 0.7323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21355.34596269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46756376
PAW double counting = 18982.87124904 -18838.40742579
entropy T*S EENTRO = 0.03622290
eigenvalues EBANDS = -2133.85620588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99152835 eV
energy without entropy = -382.02775125 energy(sigma->0) = -382.00360265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4416332E-02 (-0.3027309E-04)
number of electron 183.9999930 magnetization
augmentation part 6.1401732 magnetization
Broyden mixing:
rms(total) = 0.13677E-02 rms(broyden)= 0.13668E-02
rms(prec ) = 0.17103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
7.3314 3.4014 2.2566 2.2566 0.6361 0.6361 1.0966 1.0966 1.1451 1.1451
1.1642 1.1642 0.9832 0.9832 0.8211 0.7037 0.7037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21355.96344316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45855738
PAW double counting = 18986.21958755 -18841.75492053
entropy T*S EENTRO = 0.03625000
eigenvalues EBANDS = -2133.23500623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99594468 eV
energy without entropy = -382.03219468 energy(sigma->0) = -382.00802801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1219731E-02 (-0.3367703E-05)
number of electron 183.9999930 magnetization
augmentation part 6.1401472 magnetization
Broyden mixing:
rms(total) = 0.11381E-02 rms(broyden)= 0.11379E-02
rms(prec ) = 0.14065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
7.7303 4.0662 2.4740 2.4740 1.4705 1.4705 1.1264 1.1264 0.6360 0.6360
1.0084 1.0084 1.0181 1.0181 0.9508 0.8361 0.6988 0.6988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21356.14996912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45719774
PAW double counting = 18985.57902689 -18841.11414919
entropy T*S EENTRO = 0.03618931
eigenvalues EBANDS = -2133.04849034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99716441 eV
energy without entropy = -382.03335373 energy(sigma->0) = -382.00922752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1585612E-02 (-0.1054132E-04)
number of electron 183.9999930 magnetization
augmentation part 6.1400217 magnetization
Broyden mixing:
rms(total) = 0.65888E-03 rms(broyden)= 0.65786E-03
rms(prec ) = 0.78257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6914
7.9204 4.4453 2.5468 2.5468 1.5099 1.5099 1.1132 1.1132 0.6360 0.6360
1.0141 1.0141 1.0138 1.0138 1.0069 0.8501 0.8501 0.6980 0.6980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21356.28664571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45470429
PAW double counting = 18986.04628425 -18841.58163887
entropy T*S EENTRO = 0.03594646
eigenvalues EBANDS = -2132.91043074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99875002 eV
energy without entropy = -382.03469648 energy(sigma->0) = -382.01073218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3423055E-03 (-0.1223008E-05)
number of electron 183.9999930 magnetization
augmentation part 6.1399757 magnetization
Broyden mixing:
rms(total) = 0.71067E-03 rms(broyden)= 0.70833E-03
rms(prec ) = 0.81230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
8.1301 4.7148 2.6151 2.6151 1.7215 1.1235 1.1235 0.6360 0.6360 1.0483
1.0483 1.2448 1.2448 1.1197 1.1197 0.9200 0.7579 0.7579 0.7862 0.7082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21356.31445010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45407166
PAW double counting = 18985.90968977 -18841.44509201
entropy T*S EENTRO = 0.03585003
eigenvalues EBANDS = -2132.88219198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99909233 eV
energy without entropy = -382.03494236 energy(sigma->0) = -382.01104234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2711290E-03 (-0.1296878E-05)
number of electron 183.9999930 magnetization
augmentation part 6.1400429 magnetization
Broyden mixing:
rms(total) = 0.58876E-03 rms(broyden)= 0.58860E-03
rms(prec ) = 0.66276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
8.3487 5.2723 2.6995 2.5421 1.5998 1.5998 1.4852 1.0969 1.0969 0.6360
0.6360 0.9891 0.9891 1.0517 1.0517 1.0143 1.0143 0.8458 0.8458 0.7060
0.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21356.33520917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45362879
PAW double counting = 18985.57098538 -18841.10639340
entropy T*S EENTRO = 0.03582643
eigenvalues EBANDS = -2132.86123180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99936346 eV
energy without entropy = -382.03518989 energy(sigma->0) = -382.01130560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1190244E-03 (-0.3944636E-06)
number of electron 183.9999930 magnetization
augmentation part 6.1400479 magnetization
Broyden mixing:
rms(total) = 0.32933E-03 rms(broyden)= 0.32875E-03
rms(prec ) = 0.37514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
8.4226 5.3167 2.7748 2.5842 2.0551 2.0551 1.1086 1.1086 0.6360 0.6360
1.0911 1.0911 1.1487 1.1487 1.0244 1.0244 0.9122 0.9122 0.9201 0.7191
0.7191 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21356.34848698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45368545
PAW double counting = 18985.80290986 -18841.33841292
entropy T*S EENTRO = 0.03582468
eigenvalues EBANDS = -2132.84803286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99948248 eV
energy without entropy = -382.03530716 energy(sigma->0) = -382.01142404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9806523E-04 (-0.3214995E-06)
number of electron 183.9999930 magnetization
augmentation part 6.1400463 magnetization
Broyden mixing:
rms(total) = 0.16089E-03 rms(broyden)= 0.16021E-03
rms(prec ) = 0.18932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7872
8.6146 5.9599 3.4417 2.5058 2.2785 1.8900 1.1084 1.1084 1.2991 1.2991
0.6360 0.6360 1.1440 1.1440 1.0096 1.0096 1.0289 1.0289 0.8590 0.8366
0.8366 0.7155 0.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21356.36021187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45370094
PAW double counting = 18985.60876474 -18841.14425555
entropy T*S EENTRO = 0.03582836
eigenvalues EBANDS = -2132.83643748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99958055 eV
energy without entropy = -382.03540891 energy(sigma->0) = -382.01152334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5678866E-04 (-0.3098143E-06)
number of electron 183.9999930 magnetization
augmentation part 6.1400448 magnetization
Broyden mixing:
rms(total) = 0.25228E-03 rms(broyden)= 0.25176E-03
rms(prec ) = 0.27412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7506
8.6465 5.9518 3.4944 2.4681 2.2793 1.1099 1.1099 1.4761 1.4761 1.2355
1.2355 0.6360 0.6360 1.0419 1.0419 1.1434 1.1434 1.1618 0.8120 0.8120
0.8513 0.8513 0.7005 0.7005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21356.37346737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45378640
PAW double counting = 18985.43126834 -18840.96679915
entropy T*S EENTRO = 0.03584599
eigenvalues EBANDS = -2132.82330184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99963734 eV
energy without entropy = -382.03548332 energy(sigma->0) = -382.01158600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7991708E-05 (-0.6271219E-07)
number of electron 183.9999930 magnetization
augmentation part 6.1400448 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15000.00132471
-Hartree energ DENC = -21356.37800935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45380497
PAW double counting = 18985.40891529 -18840.94442501
entropy T*S EENTRO = 0.03585341
eigenvalues EBANDS = -2132.81881494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99964533 eV
energy without entropy = -382.03549874 energy(sigma->0) = -382.01159646
--------------------------------------------------------------------------------------------------------
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 -57.4961 2 -57.4367 3 -57.9413 4 -57.8094 5 -57.3521
6 -57.9984 7 -93.0449 8 -93.4437 9 -93.0064 10 -92.9647
11 -92.7604 12 -93.1406 13 -93.6981 14 -93.1253 15 -92.8701
16 -92.8014 17 -79.3879 18 -79.7971 19 -80.3990 20 -80.1777
21 -79.8112 22 -79.7690 23 -80.3853 24 -80.2208 25 -71.9251
26 -72.1698 27 -72.3091 28 -71.9115 29 -72.3945 30 -72.1734
31 -41.6787 32 -41.5609 33 -43.4360 34 -41.2030 35 -41.1731
36 -41.2781 37 -41.7742 38 -41.8074 39 -41.7353 40 -44.7901
41 -44.6724 42 -39.7193 43 -39.9407 44 -39.8935 45 -39.6696
46 -39.6375 47 -39.7701 48 -42.8262 49 -42.8651 50 -43.3955
51 -42.9048 52 -41.9119 53 -41.6892 54 -44.0526 55 -41.2708
56 -41.4301 57 -41.1500 58 -41.6815 59 -41.7097 60 -41.6325
61 -44.6963 62 -44.5516 63 -39.9873 64 -39.7081 65 -39.9122
66 -40.0120 67 -39.5517 68 -39.8702 69 -42.9643 70 -42.9915
71 -42.9155 72 -42.9354
E-fermi : -5.0594 XC(G=0): -1.0299 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9794 2.00000
2 -24.9064 2.00000
3 -24.4544 2.00000
4 -24.4251 2.00000
5 -24.3218 2.00000
6 -24.2143 2.00000
7 -23.7506 2.00000
8 -23.6370 2.00000
9 -20.8588 2.00000
10 -20.5296 2.00000
11 -20.2945 2.00000
12 -20.2773 2.00000
13 -19.5425 2.00000
14 -19.4131 2.00000
15 -17.2599 2.00000
16 -17.2376 2.00000
17 -16.7684 2.00000
18 -16.7007 2.00000
19 -16.3189 2.00000
20 -16.2732 2.00000
21 -13.6712 2.00000
22 -13.6248 2.00000
23 -13.3779 2.00000
24 -13.3072 2.00000
25 -12.9319 2.00000
26 -12.7619 2.00000
27 -12.5458 2.00000
28 -12.4751 2.00000
29 -12.3511 2.00000
30 -12.3115 2.00000
31 -11.8956 2.00000
32 -11.6437 2.00000
33 -11.5557 2.00000
34 -11.4001 2.00000
35 -11.3218 2.00000
36 -11.1218 2.00000
37 -10.5709 2.00000
38 -10.2983 2.00000
39 -10.2927 2.00000
40 -10.1642 2.00000
41 -10.0331 2.00000
42 -9.9282 2.00000
43 -9.7825 2.00000
44 -9.6960 2.00000
45 -9.6325 2.00000
46 -9.5821 2.00000
47 -9.4914 2.00000
48 -9.4234 2.00000
49 -9.4042 2.00000
50 -9.3327 2.00000
51 -9.2321 2.00000
52 -9.1509 2.00000
53 -9.1293 2.00000
54 -9.0574 2.00000
55 -8.9825 2.00000
56 -8.9680 2.00000
57 -8.8552 2.00000
58 -8.7294 2.00000
59 -8.6175 2.00000
60 -8.5837 2.00000
61 -8.5446 2.00000
62 -8.3796 2.00000
63 -8.2299 2.00000
64 -8.1904 2.00000
65 -8.0953 2.00000
66 -8.0653 2.00000
67 -7.9255 2.00000
68 -7.8545 2.00000
69 -7.8269 2.00000
70 -7.7620 2.00000
71 -7.6836 2.00000
72 -7.5668 2.00000
73 -7.4175 2.00000
74 -7.3563 2.00000
75 -7.2208 2.00000
76 -7.1995 2.00000
77 -7.1934 2.00000
78 -7.0086 2.00000
79 -6.9926 2.00000
80 -6.8672 2.00000
81 -6.7440 2.00000
82 -6.7250 2.00000
83 -6.5850 2.00000
84 -6.5731 2.00000
85 -6.0901 2.00000
86 -5.9684 2.00000
87 -5.9451 2.00000
88 -5.6398 2.00032
89 -5.5102 2.00648
90 -5.3973 2.03804
91 -5.2466 2.03420
92 -5.1998 1.92096
93 -0.8312 -0.00000
94 -0.7372 -0.00000
95 -0.4376 -0.00000
96 -0.2975 -0.00000
97 -0.2754 -0.00000
98 -0.1406 -0.00000
99 -0.1212 -0.00000
100 -0.0080 -0.00000
101 0.1382 -0.00000
102 0.1666 -0.00000
103 0.2471 -0.00000
104 0.3065 0.00000
105 0.3537 0.00000
106 0.4004 0.00000
107 0.4826 0.00000
108 0.5106 0.00000
109 0.5441 0.00000
110 0.5705 0.00000
111 0.5759 0.00000
112 0.6609 0.00000
113 0.6884 0.00000
114 0.7107 0.00000
115 0.7396 0.00000
116 0.7902 0.00000
117 0.7997 0.00000
118 0.8207 0.00000
119 0.8343 0.00000
120 0.8542 0.00000
121 0.8828 0.00000
122 0.9152 0.00000
123 0.9628 0.00000
124 1.0088 0.00000
125 1.0349 0.00000
126 1.0687 0.00000
127 1.0796 0.00000
128 1.0924 0.00000
129 1.1345 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.991 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.431 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.424
-0.004 -0.005 8.435 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.013 -0.003 8.431 -0.001 0.005 -18.633 0.003
0.003 0.003 0.005 -0.001 8.424 -0.010 0.003 -18.617
total augmentation occupancy for first ion, spin component: 1
7.341 -3.124 0.090 0.189 -0.022 0.013 0.030 -0.003
-3.124 1.357 -0.067 -0.152 0.024 -0.007 -0.017 0.002
0.090 -0.067 1.591 -0.003 -0.007 0.138 -0.003 0.006
0.189 -0.152 -0.003 1.595 0.011 -0.003 0.133 -0.001
-0.022 0.024 -0.007 0.011 1.625 0.006 -0.001 0.126
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.003 0.002 0.006 -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 4633.56525 4493.02070 5873.40307 569.53950 -557.76694 1173.32733
Hartree 6596.63753 6622.94121 8136.79728 519.04378 -463.44010 1138.89671
E(xc) -723.71161 -724.35347 -724.32817 0.05045 -0.26892 -0.20933
Local -13205.90118-13109.00028-15989.63153 -1088.93121 997.38187 -2314.08703
n-local -65.33680 -61.76424 -62.99408 -1.20063 -0.27014 0.02680
augment 10.68791 10.49826 9.76138 -0.16678 1.57909 -0.15052
Kinetic 2740.21526 2742.83937 2731.38864 5.57549 19.53754 3.32671
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0808888 -13.0557102 -12.8406668 3.9105888 -3.2475993 1.1306760
in kB -0.1924195 -2.3241737 -2.2858917 0.6961618 -0.5781367 0.2012826
external PRESSURE = -1.6008283 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.272E+02 -.549E+02 -.580E+02 0.281E+02 0.609E+02 0.597E+02 -.104E+01 -.656E+01 -.184E+01 -.645E-04 -.527E-05 0.107E-03
-.773E+02 0.559E+02 -.470E+02 0.825E+02 -.595E+02 0.485E+02 -.558E+01 0.381E+01 -.167E+01 -.886E-04 0.112E-03 0.112E-03
-.709E+02 0.115E+02 0.653E+02 0.761E+02 -.991E+01 -.701E+02 -.516E+01 -.157E+01 0.479E+01 0.819E-03 0.332E-03 -.761E-03
-.348E+02 0.845E+02 -.314E+02 0.367E+02 -.901E+02 0.357E+02 -.188E+01 0.553E+01 -.421E+01 0.276E-03 -.818E-03 0.691E-03
-----------------------------------------------------------------------------------------------
0.303E+02 -.524E+02 -.326E+02 0.576E-12 0.114E-12 0.277E-12 -.303E+02 0.524E+02 0.326E+02 -.201E-02 0.113E-01 -.227E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63350 10.51887 5.03778 0.006771 -0.016667 0.055528
8.21261 7.90234 4.33382 0.000803 0.000418 0.014001
4.30987 9.09185 3.56933 -0.002238 0.027053 -0.013017
19.57274 12.85037 7.14739 0.133307 0.787243 -0.051887
16.88905 11.61792 7.78901 -0.142672 1.122760 -0.070591
17.68874 15.51778 7.12675 0.113523 -0.077448 0.062183
8.23517 9.77039 4.41465 -0.316439 -0.132335 -0.178035
5.24282 10.68862 3.83703 -0.068244 0.164862 -0.026540
10.88963 10.72500 5.53302 -0.167361 0.012238 0.094821
13.33311 9.38453 5.16609 -0.176908 -0.133040 -0.226536
11.39126 8.36928 7.40670 -0.166571 -0.052436 0.430435
18.32216 11.57978 6.61145 -0.008408 -0.261757 0.623484
19.20233 14.56782 6.45265 -0.042579 0.483473 -0.146745
18.94660 8.45836 6.36647 0.015073 -0.160253 0.383570
16.91866 6.45694 5.29780 0.647043 -0.288011 0.583793
16.81445 7.33918 8.25114 -0.688093 0.309974 -0.605376
8.62640 10.37260 2.92262 -0.030404 0.018610 0.081433
9.34005 10.26596 5.52595 -0.669131 -0.132190 0.185859
5.97685 11.24057 2.43286 0.107298 -0.162148 0.224476
4.17383 11.89346 4.27544 0.118823 0.010271 -0.120737
17.72151 11.78175 5.10073 -0.270050 -0.391812 -0.177689
18.86290 10.04625 6.80137 0.275974 -0.486470 -0.270016
18.98470 14.34563 4.80323 0.195170 -0.047894 -0.034607
20.55612 15.55413 6.61759 -0.295306 0.073716 0.313057
11.84658 9.37062 6.05541 0.045730 -0.095648 -0.161672
10.56246 9.15009 8.71616 -0.119495 0.174604 -0.160101
13.43151 11.09043 4.78482 -1.089027 0.020874 0.658077
17.53518 7.46023 6.64546 -0.103410 -0.040856 -0.254667
17.86845 7.71804 9.52366 1.043564 0.426760 0.869682
17.96205 5.18215 4.72630 -0.330103 0.363855 0.084376
6.30754 9.94788 5.92352 -0.048263 0.002840 -0.004246
6.90653 11.52701 5.40037 -0.056897 -0.029445 -0.040148
7.88719 10.83604 2.47515 0.013307 -0.022103 0.023867
8.05364 7.43706 5.31870 -0.000200 0.032015 -0.011489
9.16519 7.52107 3.93322 -0.015580 0.030981 0.007772
7.41248 7.56116 3.65727 0.025459 -0.009506 0.015363
3.51649 9.21804 2.82129 -0.085152 -0.022846 -0.070061
3.84386 8.75100 4.50551 -0.035745 -0.024306 0.039037
4.97479 8.28852 3.22325 0.036354 -0.019312 -0.024060
5.41407 11.67486 1.78071 -0.160935 0.134861 -0.198605
3.33113 11.61947 4.65906 -0.176378 -0.030483 0.071721
11.34844 11.13466 4.18499 -0.586604 -0.034156 -0.080510
11.01573 11.89626 6.47439 0.023282 -0.115219 -0.049758
14.38855 8.87025 6.05636 0.413550 -0.080611 0.203762
13.46961 8.54165 3.87338 -0.308821 0.502985 0.583333
10.44632 7.33289 6.92553 -0.100248 -0.147327 -0.024792
12.60518 7.73782 8.01239 0.027573 0.087740 -0.193579
9.61774 9.50395 8.56934 -0.037128 -0.135726 -0.099594
11.02534 9.77425 9.37289 0.245763 -0.078611 -0.042208
14.37391 11.35119 4.76325 2.163193 1.113363 -0.210752
12.88667 11.76668 5.39729 1.225862 -0.869749 -0.773278
19.33460 12.90661 8.22146 0.197197 0.080265 0.191373
20.67761 12.71073 7.07347 -0.576966 -0.206112 -0.238327
18.10218 12.46972 4.54462 0.271399 0.529190 -0.265311
17.08487 11.88688 8.84900 -0.025359 -0.184738 -0.441635
16.55644 10.59819 7.70489 -0.688739 -0.696934 0.296882
16.10787 12.28282 7.37180 0.005019 -0.145091 0.316128
17.64419 16.53352 6.68691 0.164706 -0.185042 -0.016873
17.72690 15.65584 8.22105 0.045923 -0.060677 -0.028191
16.71187 15.05356 6.90038 0.238605 -0.139801 -0.016342
19.17788 15.07318 4.18537 -0.029965 -0.086724 0.249517
20.54509 16.15956 7.38699 0.035182 -0.223693 -0.362286
19.22423 8.33988 4.91471 0.091958 -0.006059 -0.200098
20.09992 7.98945 7.19361 -0.016367 -0.143053 -0.128418
15.68058 5.79899 5.80580 -0.011091 0.092534 0.021894
16.68552 7.30430 4.12184 -0.091416 0.232994 -0.271626
15.69077 8.34134 8.41571 0.220226 -0.232226 -0.099576
16.27297 5.96064 8.41138 0.071505 -0.065054 -0.011508
18.03138 8.70118 9.78775 -0.164824 -0.536610 -0.148544
18.69800 7.15889 9.75903 -0.373447 0.183215 -0.152931
18.69832 5.40777 4.06387 0.060582 0.004101 -0.024205
18.23748 4.41035 5.32695 -0.003165 -0.013615 0.041740
-----------------------------------------------------------------------------------
total drift: 0.002138 -0.029571 0.013507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.9996453281 eV
energy without entropy= -382.0354987379 energy(sigma->0) = -382.01159646
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.501 0.013 2.187
2 0.671 1.503 0.017 2.192
3 0.672 1.508 0.017 2.197
4 0.671 1.483 0.013 2.168
5 0.673 1.516 0.017 2.207
6 0.670 1.487 0.017 2.173
7 0.669 0.968 0.338 1.975
8 0.673 0.964 0.320 1.957
9 0.685 0.990 0.291 1.966
10 0.682 0.974 0.232 1.889
11 0.678 0.980 0.237 1.894
12 0.669 0.981 0.354 2.004
13 0.670 0.931 0.300 1.901
14 0.672 0.958 0.271 1.901
15 0.679 0.968 0.223 1.870
16 0.679 0.984 0.243 1.906
17 1.243 2.949 0.010 4.202
18 1.239 2.986 0.006 4.231
19 1.242 2.955 0.010 4.207
20 1.245 2.945 0.011 4.201
21 1.242 2.968 0.010 4.220
22 1.235 2.980 0.005 4.220
23 1.240 2.951 0.010 4.200
24 1.247 2.930 0.010 4.187
25 0.972 2.213 0.006 3.191
26 0.965 2.227 0.014 3.206
27 0.978 2.217 0.016 3.211
28 0.974 2.176 0.006 3.155
29 0.962 2.236 0.013 3.211
30 0.962 2.231 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
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 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.152 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.154 0.001 0.000 0.155
45 0.145 0.001 0.000 0.146
46 0.153 0.001 0.000 0.154
47 0.151 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.173 0.005 0.000 0.178
51 0.151 0.003 0.000 0.154
52 0.160 0.002 0.000 0.163
53 0.155 0.002 0.000 0.157
54 0.153 0.006 0.000 0.160
55 0.159 0.002 0.000 0.161
56 0.166 0.002 0.000 0.169
57 0.161 0.002 0.000 0.163
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.164
60 0.160 0.002 0.000 0.162
61 0.153 0.006 0.000 0.159
62 0.152 0.006 0.000 0.158
63 0.153 0.001 0.000 0.154
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.154 0.001 0.000 0.154
67 0.150 0.001 0.000 0.150
68 0.152 0.001 0.000 0.153
69 0.157 0.004 0.000 0.161
70 0.158 0.004 0.000 0.162
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.77 3.05 91.94
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 699.628
User time (sec): 632.898
System time (sec): 66.731
Elapsed time (sec): 701.664
Maximum memory used (kb): 1293124.
Average memory used (kb): N/A
Minor page faults: 373449
Major page faults: 0
Voluntary context switches: 12457