iterations/neb0_image07_iter54_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 09:23:09
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 0.220 0.526 0.334- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.273 0.395 0.287- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.142 0.455 0.236- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.649 0.642 0.478- 53 1.10 52 1.11 12 1.84 13 1.87
5 0.560 0.583 0.512- 55 1.08 56 1.09 57 1.15 12 1.83
6 0.590 0.776 0.477- 59 1.10 60 1.10 58 1.10 13 1.89
7 0.274 0.489 0.293- 18 1.64 17 1.65 2 1.87 1 1.88
8 0.174 0.535 0.254- 20 1.67 19 1.67 1 1.85 3 1.87
9 0.364 0.538 0.368- 42 1.48 43 1.50 18 1.63 25 1.75
10 0.446 0.470 0.350- 44 1.50 45 1.51 25 1.72 27 1.79
11 0.379 0.419 0.494- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.609 0.579 0.440- 22 1.64 21 1.66 5 1.83 4 1.84
13 0.639 0.728 0.432- 24 1.67 23 1.68 4 1.87 6 1.89
14 0.632 0.422 0.426- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.565 0.322 0.355- 66 1.48 65 1.49 30 1.73 28 1.79
16 0.561 0.367 0.551- 68 1.49 67 1.50 29 1.71 28 1.75
17 0.287 0.520 0.194- 33 0.98 7 1.65
18 0.312 0.512 0.365- 9 1.63 7 1.64
19 0.198 0.562 0.160- 40 0.97 8 1.67
20 0.138 0.595 0.282- 41 0.97 8 1.67
21 0.594 0.587 0.334- 54 0.97 12 1.66
22 0.626 0.502 0.455- 12 1.64 14 1.65
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.686 0.773 0.446- 62 0.97 13 1.67
25 0.396 0.471 0.406- 10 1.72 9 1.75 11 1.75
26 0.351 0.458 0.580- 48 1.01 49 1.02 11 1.73
27 0.452 0.558 0.329- 51 1.03 50 1.04 10 1.79
28 0.585 0.372 0.445- 14 1.74 16 1.75 15 1.79
29 0.596 0.386 0.637- 69 1.03 70 1.03 16 1.71
30 0.600 0.259 0.317- 72 1.01 71 1.01 15 1.73
31 0.209 0.497 0.393- 1 1.10
32 0.229 0.577 0.359- 1 1.10
33 0.262 0.542 0.164- 17 0.98
34 0.267 0.372 0.352- 2 1.10
35 0.304 0.376 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.298- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.179 0.584 0.117- 19 0.97
41 0.110 0.582 0.308- 20 0.97
42 0.380 0.557 0.278- 9 1.48
43 0.366 0.596 0.430- 9 1.50
44 0.479 0.435 0.410- 10 1.50
45 0.452 0.437 0.260- 10 1.51
46 0.348 0.369 0.457- 11 1.49
47 0.420 0.387 0.533- 11 1.50
48 0.319 0.475 0.569- 26 1.01
49 0.367 0.489 0.623- 26 1.02
50 0.486 0.565 0.319- 27 1.04
51 0.442 0.584 0.384- 27 1.03
52 0.641 0.643 0.550- 4 1.11
53 0.685 0.629 0.470- 4 1.10
54 0.607 0.624 0.302- 21 0.97
55 0.561 0.587 0.583- 5 1.08
56 0.549 0.533 0.492- 5 1.09
57 0.536 0.622 0.484- 5 1.15
58 0.589 0.827 0.448- 6 1.10
59 0.592 0.783 0.550- 6 1.10
60 0.558 0.753 0.462- 6 1.10
61 0.641 0.753 0.282- 23 0.97
62 0.686 0.806 0.494- 24 0.97
63 0.642 0.418 0.330- 14 1.49
64 0.671 0.401 0.482- 14 1.49
65 0.524 0.290 0.389- 15 1.49
66 0.557 0.365 0.277- 15 1.48
67 0.524 0.417 0.562- 16 1.50
68 0.543 0.298 0.563- 16 1.49
69 0.602 0.435 0.654- 29 1.03
70 0.624 0.357 0.652- 29 1.03
71 0.625 0.270 0.273- 30 1.01
72 0.610 0.221 0.358- 30 1.01
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)
0.220261410 0.526099240 0.334371080
0.272585220 0.395482010 0.286688450
0.142452640 0.454752150 0.236132370
0.649186600 0.642257590 0.477993180
0.559704520 0.582635640 0.511908340
0.590209010 0.776371710 0.477343160
0.273918240 0.488816720 0.292736230
0.173802010 0.534558030 0.253903570
0.363759450 0.537549700 0.367697940
0.446381810 0.470078580 0.350096870
0.379034950 0.419269610 0.493600780
0.609047570 0.578976770 0.439779370
0.639496620 0.727977890 0.432138910
0.631630560 0.422497880 0.426180970
0.565397430 0.321962570 0.355168650
0.560945720 0.367171860 0.551152280
0.286678020 0.519863320 0.193749430
0.312103510 0.511834890 0.365094110
0.198227340 0.561565860 0.160199380
0.138287580 0.594967240 0.282395220
0.593502790 0.587332640 0.334206030
0.625696840 0.501822860 0.454574690
0.633397450 0.716329530 0.321976340
0.685756680 0.773278870 0.445582880
0.396165230 0.470953610 0.406018110
0.350744620 0.458112150 0.580056770
0.451875140 0.557712200 0.329496680
0.585413090 0.372113330 0.445238340
0.596412320 0.386197490 0.636537540
0.600087910 0.258722180 0.317150890
0.209061580 0.497473870 0.393091730
0.228851860 0.576681780 0.358500670
0.261672580 0.542102040 0.163591590
0.267339600 0.372210200 0.352365340
0.304321890 0.376361020 0.259999310
0.245874760 0.378539690 0.241779610
0.115979070 0.461068730 0.186197920
0.126898760 0.437453160 0.298479070
0.164699000 0.414677940 0.212875310
0.179462380 0.583770000 0.116558510
0.109952240 0.581849070 0.308108460
0.379737680 0.557432230 0.278088210
0.365564420 0.596123410 0.430229690
0.478750210 0.435039760 0.410408020
0.451925000 0.437175440 0.259887770
0.347751560 0.368813560 0.456678390
0.419561830 0.386806110 0.532535060
0.319446910 0.475410890 0.568788540
0.366605470 0.489238480 0.623199230
0.485813160 0.564926050 0.319157690
0.441601190 0.584336030 0.384310490
0.640641510 0.643030650 0.549666640
0.684545450 0.629449410 0.469645880
0.606763130 0.624473770 0.301761500
0.561301380 0.587024790 0.583390640
0.549445890 0.532589660 0.492402070
0.535591260 0.621848160 0.484092300
0.589114740 0.826955820 0.447883510
0.591871930 0.782666110 0.550298920
0.557792370 0.752865250 0.462235320
0.640648040 0.753169760 0.282485760
0.685583400 0.805553220 0.493701900
0.641935490 0.417740500 0.329513420
0.670569060 0.401383680 0.481575210
0.523902280 0.289935300 0.388955910
0.557397620 0.365029600 0.276654840
0.523896020 0.417099500 0.561547260
0.543429970 0.298037580 0.562803560
0.602116420 0.435258260 0.653828490
0.623891160 0.357392880 0.652100580
0.624702120 0.270220970 0.273469900
0.609505170 0.220824480 0.357795210
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)
0.22026141 0.52609924 0.33437108
0.27258522 0.39548201 0.28668845
0.14245264 0.45475215 0.23613237
0.64918660 0.64225759 0.47799318
0.55970452 0.58263564 0.51190834
0.59020901 0.77637171 0.47734316
0.27391824 0.48881672 0.29273623
0.17380201 0.53455803 0.25390357
0.36375945 0.53754970 0.36769794
0.44638181 0.47007858 0.35009687
0.37903495 0.41926961 0.49360078
0.60904757 0.57897677 0.43977937
0.63949662 0.72797789 0.43213891
0.63163056 0.42249788 0.42618097
0.56539743 0.32196257 0.35516865
0.56094572 0.36717186 0.55115228
0.28667802 0.51986332 0.19374943
0.31210351 0.51183489 0.36509411
0.19822734 0.56156586 0.16019938
0.13828758 0.59496724 0.28239522
0.59350279 0.58733264 0.33420603
0.62569684 0.50182286 0.45457469
0.63339745 0.71632953 0.32197634
0.68575668 0.77327887 0.44558288
0.39616523 0.47095361 0.40601811
0.35074462 0.45811215 0.58005677
0.45187514 0.55771220 0.32949668
0.58541309 0.37211333 0.44523834
0.59641232 0.38619749 0.63653754
0.60008791 0.25872218 0.31715089
0.20906158 0.49747387 0.39309173
0.22885186 0.57668178 0.35850067
0.26167258 0.54210204 0.16359159
0.26733960 0.37221020 0.35236534
0.30432189 0.37636102 0.25999931
0.24587476 0.37853969 0.24177961
0.11597907 0.46106873 0.18619792
0.12689876 0.43745316 0.29847907
0.16469900 0.41467794 0.21287531
0.17946238 0.58377000 0.11655851
0.10995224 0.58184907 0.30810846
0.37973768 0.55743223 0.27808821
0.36556442 0.59612341 0.43022969
0.47875021 0.43503976 0.41040802
0.45192500 0.43717544 0.25988777
0.34775156 0.36881356 0.45667839
0.41956183 0.38680611 0.53253506
0.31944691 0.47541089 0.56878854
0.36660547 0.48923848 0.62319923
0.48581316 0.56492605 0.31915769
0.44160119 0.58433603 0.38431049
0.64064151 0.64303065 0.54966664
0.68454545 0.62944941 0.46964588
0.60676313 0.62447377 0.30176150
0.56130138 0.58702479 0.58339064
0.54944589 0.53258966 0.49240207
0.53559126 0.62184816 0.48409230
0.58911474 0.82695582 0.44788351
0.59187193 0.78266611 0.55029892
0.55779237 0.75286525 0.46223532
0.64064804 0.75316976 0.28248576
0.68558340 0.80555322 0.49370190
0.64193549 0.41774050 0.32951342
0.67056906 0.40138368 0.48157521
0.52390228 0.28993530 0.38895591
0.55739762 0.36502960 0.27665484
0.52389602 0.41709950 0.56154726
0.54342997 0.29803758 0.56280356
0.60211642 0.43525826 0.65382849
0.62389116 0.35739288 0.65210058
0.62470212 0.27022097 0.27346990
0.60950517 0.22082448 0.35779521
position of ions in cartesian coordinates (Angst):
6.60784230 10.52198480 5.01556620
8.17755660 7.90964020 4.30032675
4.27357920 9.09504300 3.54198555
19.47559800 12.84515180 7.16989770
16.79113560 11.65271280 7.67862510
17.70627030 15.52743420 7.16014740
8.21754720 9.77633440 4.39104345
5.21406030 10.69116060 3.80855355
10.91278350 10.75099400 5.51546910
13.39145430 9.40157160 5.25145305
11.37104850 8.38539220 7.40401170
18.27142710 11.57953540 6.59669055
19.18489860 14.55955780 6.48208365
18.94891680 8.44995760 6.39271455
16.96192290 6.43925140 5.32752975
16.82837160 7.34343720 8.26728420
8.60034060 10.39726640 2.90624145
9.36310530 10.23669780 5.47641165
5.94682020 11.23131720 2.40299070
4.14862740 11.89934480 4.23592830
17.80508370 11.74665280 5.01309045
18.77090520 10.03645720 6.81862035
19.00192350 14.32659060 4.82964510
20.57270040 15.46557740 6.68374320
11.88495690 9.41907220 6.09027165
10.52233860 9.16224300 8.70085155
13.55625420 11.15424400 4.94245020
17.56239270 7.44226660 6.67857510
17.89236960 7.72394980 9.54806310
18.00263730 5.17444360 4.75726335
6.27184740 9.94947740 5.89637595
6.86555580 11.53363560 5.37751005
7.85017740 10.84204080 2.45387385
8.02018800 7.44420400 5.28548010
9.12965670 7.52722040 3.89998965
7.37624280 7.57079380 3.62669415
3.47937210 9.22137460 2.79296880
3.80696280 8.74906320 4.47718605
4.94097000 8.29355880 3.19312965
5.38387140 11.67540000 1.74837765
3.29856720 11.63698140 4.62162690
11.39213040 11.14864460 4.17132315
10.96693260 11.92246820 6.45344535
14.36250630 8.70079520 6.15612030
13.55775000 8.74350880 3.89831655
10.43254680 7.37627120 6.85017585
12.58685490 7.73612220 7.98802590
9.58340730 9.50821780 8.53182810
10.99816410 9.78476960 9.34798845
14.57439480 11.29852100 4.78736535
13.24803570 11.68672060 5.76465735
19.21924530 12.86061300 8.24499960
20.53636350 12.58898820 7.04468820
18.20289390 12.48947540 4.52642250
16.83904140 11.74049580 8.75085960
16.48337670 10.65179320 7.38603105
16.06773780 12.43696320 7.26138450
17.67344220 16.53911640 6.71825265
17.75615790 15.65332220 8.25448380
16.73377110 15.05730500 6.93352980
19.21944120 15.06339520 4.23728640
20.56750200 16.11106440 7.40552850
19.25806470 8.35481000 4.94270130
20.11707180 8.02767360 7.22362815
15.71706840 5.79870600 5.83433865
16.72192860 7.30059200 4.14982260
15.71688060 8.34199000 8.42320890
16.30289910 5.96075160 8.44205340
18.06349260 8.70516520 9.80742735
18.71673480 7.14785760 9.78150870
18.74106360 5.40441940 4.10204850
18.28515510 4.41648960 5.36692815
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2387
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447331E+04 (-0.4424271E+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 = 15025.87019727
-Hartree energ DENC = -20542.50359127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24137070
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02758316
eigenvalues EBANDS = -1106.15437486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.33113719 eV
energy without entropy = 1447.30355403 energy(sigma->0) = 1447.32194280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1214618E+04 (-0.1138557E+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 = 15025.87019727
-Hartree energ DENC = -20542.50359127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24137070
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04059762
eigenvalues EBANDS = -2320.78502983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.71349668 eV
energy without entropy = 232.67289906 energy(sigma->0) = 232.69996414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5986993E+03 (-0.5950493E+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 = 15025.87019727
-Hartree energ DENC = -20542.50359127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24137070
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03602532
eigenvalues EBANDS = -2919.47972759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.98577338 eV
energy without entropy = -366.02179870 energy(sigma->0) = -365.99778182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6628521E+02 (-0.6604095E+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 = 15025.87019727
-Hartree energ DENC = -20542.50359127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24137070
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01512158
eigenvalues EBANDS = -2985.74403560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.27098513 eV
energy without entropy = -432.28610670 energy(sigma->0) = -432.27602565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1438762E+01 (-0.1436012E+01)
number of electron 184.0000031 magnetization
augmentation part 8.2752747 magnetization
Broyden mixing:
rms(total) = 0.42667E+01 rms(broyden)= 0.42643E+01
rms(prec ) = 0.44268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -20542.50359127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.24137070
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01514745
eigenvalues EBANDS = -2987.18282321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.70974687 eV
energy without entropy = -433.72489432 energy(sigma->0) = -433.71479602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584673E+02 (-0.1498494E+02)
number of electron 184.0000029 magnetization
augmentation part 6.3638582 magnetization
Broyden mixing:
rms(total) = 0.20864E+01 rms(broyden)= 0.20856E+01
rms(prec ) = 0.21245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -20971.28027150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47625751
PAW double counting = 10134.97795529 -9989.48333557
entropy T*S EENTRO = 0.05255265
eigenvalues EBANDS = -2532.71808191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.86302066 eV
energy without entropy = -387.91557331 energy(sigma->0) = -387.88053821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3426287E+01 (-0.1328623E+01)
number of electron 184.0000030 magnetization
augmentation part 6.0829866 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10420E+01
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.2811 1.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21112.83124423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53245611
PAW double counting = 15030.54040221 -14885.74459653
entropy T*S EENTRO = 0.03601243
eigenvalues EBANDS = -2395.08166646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.43673360 eV
energy without entropy = -384.47274603 energy(sigma->0) = -384.44873774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1457985E+01 (-0.2671039E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1757431 magnetization
Broyden mixing:
rms(total) = 0.44041E+00 rms(broyden)= 0.44033E+00
rms(prec ) = 0.45947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
2.2356 1.0659 1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21187.55608821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53764850
PAW double counting = 17262.81219435 -17118.23352608
entropy T*S EENTRO = 0.03886577
eigenvalues EBANDS = -2322.68974577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97874856 eV
energy without entropy = -383.01761433 energy(sigma->0) = -382.99170381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5402860E+00 (-0.1207026E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1480914 magnetization
Broyden mixing:
rms(total) = 0.13298E+00 rms(broyden)= 0.13284E+00
rms(prec ) = 0.15191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.2779 1.1405 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21268.66326825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57857428
PAW double counting = 18926.10382541 -18781.81914536
entropy T*S EENTRO = 0.02902995
eigenvalues EBANDS = -2244.77938150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43846260 eV
energy without entropy = -382.46749255 energy(sigma->0) = -382.44813925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9212694E-01 (-0.2088547E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1411256 magnetization
Broyden mixing:
rms(total) = 0.85491E-01 rms(broyden)= 0.85425E-01
rms(prec ) = 0.10270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.2755 1.2273 0.8562 0.9428 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21288.14253421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11347193
PAW double counting = 19021.38731326 -18877.07692067
entropy T*S EENTRO = 0.04860526
eigenvalues EBANDS = -2225.78817410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34633566 eV
energy without entropy = -382.39494092 energy(sigma->0) = -382.36253742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2051016E-01 (-0.8634380E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1382094 magnetization
Broyden mixing:
rms(total) = 0.79999E-01 rms(broyden)= 0.79868E-01
rms(prec ) = 0.94946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.2395 1.4147 1.0086 1.0086 0.6599 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21301.91161220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39288199
PAW double counting = 19042.82927686 -18898.48090988
entropy T*S EENTRO = 0.05350722
eigenvalues EBANDS = -2212.32087237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32582550 eV
energy without entropy = -382.37933273 energy(sigma->0) = -382.34366125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1826762E-01 (-0.7051822E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1335404 magnetization
Broyden mixing:
rms(total) = 0.57629E-01 rms(broyden)= 0.57473E-01
rms(prec ) = 0.72680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
1.9943 1.9943 1.1677 1.1677 0.9224 0.5466 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21310.74024687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54786034
PAW double counting = 19036.72955163 -18892.35579395
entropy T*S EENTRO = 0.05009958
eigenvalues EBANDS = -2203.65093149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30755789 eV
energy without entropy = -382.35765747 energy(sigma->0) = -382.32425775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1191471E-01 (-0.5212562E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1376488 magnetization
Broyden mixing:
rms(total) = 0.63043E-01 rms(broyden)= 0.62884E-01
rms(prec ) = 0.74627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2301
2.4333 2.4333 1.1288 1.1288 0.9635 0.6554 0.6554 0.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21327.78290878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81383165
PAW double counting = 19026.69251942 -18882.27039681
entropy T*S EENTRO = 0.05745188
eigenvalues EBANDS = -2186.91804341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29564318 eV
energy without entropy = -382.35309505 energy(sigma->0) = -382.31479380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1045887E-01 (-0.2483583E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1329803 magnetization
Broyden mixing:
rms(total) = 0.54923E-01 rms(broyden)= 0.54819E-01
rms(prec ) = 0.62580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.4765 2.4765 1.1186 1.1186 0.8933 0.5800 0.5800 0.4752 0.4752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21345.02928183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09265542
PAW double counting = 19021.52484990 -18877.07047112
entropy T*S EENTRO = 0.05279550
eigenvalues EBANDS = -2169.96763505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28518430 eV
energy without entropy = -382.33797980 energy(sigma->0) = -382.30278280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2190374E-02 (-0.1284707E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1332862 magnetization
Broyden mixing:
rms(total) = 0.25799E-01 rms(broyden)= 0.25706E-01
rms(prec ) = 0.34290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1465
2.6273 2.6273 1.1352 1.1352 1.0358 0.6737 0.6737 0.5920 0.5920 0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21347.31249663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10962372
PAW double counting = 19011.15535762 -18866.69711205
entropy T*S EENTRO = 0.05413723
eigenvalues EBANDS = -2167.70440669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28299393 eV
energy without entropy = -382.33713116 energy(sigma->0) = -382.30103968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5518407E-02 (-0.1202130E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1304333 magnetization
Broyden mixing:
rms(total) = 0.29014E-01 rms(broyden)= 0.28896E-01
rms(prec ) = 0.34719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
3.1625 2.5506 1.0364 1.0364 1.0485 1.0485 0.5660 0.5660 0.7290 0.6074
0.3449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21357.15693611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22111904
PAW double counting = 18993.00073714 -18848.52943837
entropy T*S EENTRO = 0.05062514
eigenvalues EBANDS = -2157.98652205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28851234 eV
energy without entropy = -382.33913748 energy(sigma->0) = -382.30538738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3649805E-02 (-0.6323175E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1309070 magnetization
Broyden mixing:
rms(total) = 0.21443E-01 rms(broyden)= 0.21401E-01
rms(prec ) = 0.25899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
3.5446 2.5382 1.3251 1.3251 1.0163 1.0163 0.9686 0.5731 0.5731 0.5769
0.5769 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21364.43242605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29443712
PAW double counting = 18979.79873681 -18835.31792107
entropy T*S EENTRO = 0.05370214
eigenvalues EBANDS = -2150.80059396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29216214 eV
energy without entropy = -382.34586429 energy(sigma->0) = -382.31006286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1018684E-01 (-0.5028994E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1285296 magnetization
Broyden mixing:
rms(total) = 0.26141E-01 rms(broyden)= 0.26101E-01
rms(prec ) = 0.29281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
4.2697 2.4273 2.2469 0.9910 0.9910 1.1033 1.1033 0.9347 0.6028 0.6028
0.5619 0.5619 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21372.06504869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34997890
PAW double counting = 18968.13006683 -18823.64866847
entropy T*S EENTRO = 0.05150177
eigenvalues EBANDS = -2143.23208219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30234898 eV
energy without entropy = -382.35385075 energy(sigma->0) = -382.31951624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9109979E-02 (-0.3314056E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1289098 magnetization
Broyden mixing:
rms(total) = 0.13888E-01 rms(broyden)= 0.13873E-01
rms(prec ) = 0.15420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
4.6971 2.3990 2.3990 1.2561 1.1088 1.1088 0.9969 0.9969 0.6871 0.5807
0.5807 0.5827 0.5827 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21378.65190903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38807657
PAW double counting = 18964.79309153 -18820.31207860
entropy T*S EENTRO = 0.05200833
eigenvalues EBANDS = -2136.69255062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31145896 eV
energy without entropy = -382.36346729 energy(sigma->0) = -382.32879507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5679817E-02 (-0.1198461E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1296150 magnetization
Broyden mixing:
rms(total) = 0.74005E-02 rms(broyden)= 0.73690E-02
rms(prec ) = 0.83896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
5.1232 2.4516 2.3937 1.1453 1.1453 1.1708 1.0823 1.0823 0.7817 0.7817
0.5812 0.5812 0.5710 0.5710 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21380.68934317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38808877
PAW double counting = 18965.25433502 -18820.77157282
entropy T*S EENTRO = 0.05150210
eigenvalues EBANDS = -2134.66205155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31713878 eV
energy without entropy = -382.36864088 energy(sigma->0) = -382.33430615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4461783E-02 (-0.2725380E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1292487 magnetization
Broyden mixing:
rms(total) = 0.70442E-02 rms(broyden)= 0.70416E-02
rms(prec ) = 0.79413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
5.8103 2.5330 2.5330 1.2803 1.2803 1.2246 1.2246 1.1902 0.8236 0.8236
0.5801 0.5801 0.7214 0.5698 0.5698 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21381.98602108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38871944
PAW double counting = 18968.31632078 -18823.83216849
entropy T*S EENTRO = 0.05133549
eigenvalues EBANDS = -2133.37168957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32160056 eV
energy without entropy = -382.37293606 energy(sigma->0) = -382.33871239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5168527E-02 (-0.2723613E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1291662 magnetization
Broyden mixing:
rms(total) = 0.41887E-02 rms(broyden)= 0.41788E-02
rms(prec ) = 0.47796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
6.8098 3.0694 2.3139 1.7280 1.7280 1.2156 1.0465 1.0465 0.9842 0.9842
0.7843 0.7843 0.5815 0.5815 0.5764 0.5764 0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21383.21189835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38627320
PAW double counting = 18973.29162559 -18828.80649160
entropy T*S EENTRO = 0.05148597
eigenvalues EBANDS = -2132.14966676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32676909 eV
energy without entropy = -382.37825506 energy(sigma->0) = -382.34393108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4694191E-02 (-0.3099282E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1291715 magnetization
Broyden mixing:
rms(total) = 0.24242E-02 rms(broyden)= 0.24187E-02
rms(prec ) = 0.28146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
7.1077 3.2795 2.2760 1.7603 1.4266 1.4266 1.0795 1.0795 1.1599 1.0487
0.9370 0.5816 0.5816 0.7272 0.7272 0.5769 0.5769 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21383.96111519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37749317
PAW double counting = 18975.55417886 -18831.06800814
entropy T*S EENTRO = 0.05128749
eigenvalues EBANDS = -2131.39720235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33146328 eV
energy without entropy = -382.38275077 energy(sigma->0) = -382.34855911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1498267E-02 (-0.6844853E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1292850 magnetization
Broyden mixing:
rms(total) = 0.24172E-02 rms(broyden)= 0.24134E-02
rms(prec ) = 0.26551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
7.2150 3.2826 2.2359 1.5762 1.5762 1.6610 1.0628 1.0628 1.1249 1.1249
0.9855 0.5813 0.5813 0.7319 0.7319 0.7233 0.5752 0.5752 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.16022460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37534466
PAW double counting = 18975.43050212 -18830.94447674
entropy T*S EENTRO = 0.05150085
eigenvalues EBANDS = -2131.19751069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33296155 eV
energy without entropy = -382.38446239 energy(sigma->0) = -382.35012850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7627176E-03 (-0.1600590E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1293514 magnetization
Broyden mixing:
rms(total) = 0.24244E-02 rms(broyden)= 0.24230E-02
rms(prec ) = 0.26780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
7.7068 4.2408 2.5825 2.5825 1.6376 1.6376 1.1094 1.1094 1.1032 1.1032
0.9912 0.9207 0.9207 0.5815 0.5815 0.7382 0.7382 0.5763 0.5763 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.23214939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37416791
PAW double counting = 18974.58923076 -18830.10325792
entropy T*S EENTRO = 0.05162406
eigenvalues EBANDS = -2131.12524256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33372426 eV
energy without entropy = -382.38534833 energy(sigma->0) = -382.35093229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1556729E-02 (-0.1088223E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1292981 magnetization
Broyden mixing:
rms(total) = 0.12261E-02 rms(broyden)= 0.12247E-02
rms(prec ) = 0.13473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5787
7.9014 4.5303 2.5120 2.5120 1.7702 1.7702 1.1166 1.1166 1.1207 1.1207
1.0322 0.9101 0.9101 0.5815 0.5815 0.7338 0.7338 0.7241 0.5762 0.5762
0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.36809403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37119793
PAW double counting = 18974.49349419 -18830.00763658
entropy T*S EENTRO = 0.05157225
eigenvalues EBANDS = -2130.98771763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33528099 eV
energy without entropy = -382.38685325 energy(sigma->0) = -382.35247174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1560841E-03 (-0.6996950E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1292136 magnetization
Broyden mixing:
rms(total) = 0.55510E-03 rms(broyden)= 0.55089E-03
rms(prec ) = 0.64051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
8.0890 4.6921 2.5062 2.5062 1.8965 1.8965 1.1330 1.1330 1.2004 1.2004
0.9331 0.9331 0.9248 0.8363 0.8363 0.5815 0.5815 0.7410 0.7410 0.5762
0.5762 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.39602344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37128038
PAW double counting = 18974.79636988 -18830.31071499
entropy T*S EENTRO = 0.05148763
eigenvalues EBANDS = -2130.95973941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33543708 eV
energy without entropy = -382.38692471 energy(sigma->0) = -382.35259962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1944930E-03 (-0.6336143E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1292192 magnetization
Broyden mixing:
rms(total) = 0.49431E-03 rms(broyden)= 0.49253E-03
rms(prec ) = 0.54971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6093
8.1878 5.1004 2.5643 2.5643 1.9922 1.9922 1.2753 1.2753 1.1771 1.0936
1.0936 1.0427 1.0427 0.5815 0.5815 0.8601 0.8045 0.8045 0.7529 0.7529
0.5762 0.5762 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.41971723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37100781
PAW double counting = 18974.45734816 -18829.97178962
entropy T*S EENTRO = 0.05155324
eigenvalues EBANDS = -2130.93593680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33563157 eV
energy without entropy = -382.38718481 energy(sigma->0) = -382.35281598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1523685E-03 (-0.4544442E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1292452 magnetization
Broyden mixing:
rms(total) = 0.72706E-03 rms(broyden)= 0.72617E-03
rms(prec ) = 0.80704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
8.4770 5.4755 2.7847 2.7847 2.2878 1.6316 1.6316 1.3499 1.3499 1.0580
1.0580 1.1455 0.8959 0.8959 0.9582 0.9582 0.5815 0.5815 0.8199 0.7455
0.7455 0.5762 0.5762 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.44118240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37115784
PAW double counting = 18974.39851105 -18829.91302592
entropy T*S EENTRO = 0.05162784
eigenvalues EBANDS = -2130.91477522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33578394 eV
energy without entropy = -382.38741178 energy(sigma->0) = -382.35299322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9823980E-04 (-0.4261774E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1292308 magnetization
Broyden mixing:
rms(total) = 0.44750E-03 rms(broyden)= 0.44690E-03
rms(prec ) = 0.50688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
8.6214 5.7165 3.2319 2.4209 2.4209 1.9061 1.9061 1.2760 1.1574 1.1574
1.0263 1.0263 1.0390 1.0390 0.9134 0.9134 0.5815 0.5815 0.8313 0.8313
0.7498 0.7498 0.5762 0.5762 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.46794135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37150578
PAW double counting = 18974.45356943 -18829.96814736
entropy T*S EENTRO = 0.05161665
eigenvalues EBANDS = -2130.88838820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33588218 eV
energy without entropy = -382.38749883 energy(sigma->0) = -382.35308773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2001042E-04 (-0.1729564E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1291917 magnetization
Broyden mixing:
rms(total) = 0.22722E-03 rms(broyden)= 0.22553E-03
rms(prec ) = 0.24162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
8.6418 5.7974 3.2729 2.4425 2.4425 2.0678 2.0678 1.2909 1.1859 1.1859
1.0356 1.0356 1.0382 1.0382 0.9458 0.9458 0.8646 0.8646 0.5815 0.5815
0.8231 0.7469 0.7469 0.5762 0.5762 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.47040265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37149787
PAW double counting = 18974.47482002 -18829.98936432
entropy T*S EENTRO = 0.05155857
eigenvalues EBANDS = -2130.88591455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33590219 eV
energy without entropy = -382.38746076 energy(sigma->0) = -382.35308838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1531997E-04 (-0.7239139E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1291875 magnetization
Broyden mixing:
rms(total) = 0.18949E-03 rms(broyden)= 0.18915E-03
rms(prec ) = 0.20640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6834
8.7008 6.1239 3.3541 2.5455 2.2227 2.2227 2.1306 1.3069 1.3069 1.3113
1.3113 1.1453 1.1453 1.0299 1.0299 0.8840 0.8840 0.5815 0.5815 0.9431
0.8586 0.8586 0.7489 0.7489 0.5762 0.5762 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.46636559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37131977
PAW double counting = 18974.51869861 -18830.03318016
entropy T*S EENTRO = 0.05154332
eigenvalues EBANDS = -2130.88983633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33591751 eV
energy without entropy = -382.38746083 energy(sigma->0) = -382.35309862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1775860E-04 (-0.7721245E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1292040 magnetization
Broyden mixing:
rms(total) = 0.83347E-04 rms(broyden)= 0.83104E-04
rms(prec ) = 0.92447E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
8.7261 6.2166 3.3835 2.4723 2.4723 2.5022 1.7476 1.5921 1.5921 1.2166
1.2166 1.0898 1.0898 1.0942 1.0942 0.5815 0.5815 0.8839 0.8839 0.9193
0.9193 0.9204 0.8244 0.7484 0.7484 0.5762 0.5762 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.46432924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37114628
PAW double counting = 18974.57315540 -18830.08757335
entropy T*S EENTRO = 0.05154797
eigenvalues EBANDS = -2130.89178520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33593527 eV
energy without entropy = -382.38748324 energy(sigma->0) = -382.35311792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6747814E-05 (-0.3097942E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1292040 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15025.87019727
-Hartree energ DENC = -21384.46710905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37119594
PAW double counting = 18974.54847270 -18830.06289817
entropy T*S EENTRO = 0.05154517
eigenvalues EBANDS = -2130.88905147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33594202 eV
energy without entropy = -382.38748718 energy(sigma->0) = -382.35312374
--------------------------------------------------------------------------------------------------------
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 -57.5001 2 -57.4035 3 -57.9300 4 -57.6787 5 -57.4013
6 -58.0408 7 -93.0082 8 -93.4450 9 -93.0014 10 -92.9275
11 -92.7984 12 -93.0695 13 -93.6504 14 -93.1274 15 -92.9122
16 -92.7541 17 -79.3391 18 -79.7097 19 -80.3993 20 -80.1848
21 -79.6397 22 -79.7366 23 -80.4406 24 -80.2632 25 -71.9585
26 -72.2335 27 -72.2554 28 -71.9484 29 -72.2043 30 -72.3283
31 -41.6619 32 -41.5536 33 -43.3682 34 -41.1835 35 -41.1505
36 -41.2615 37 -41.7497 38 -41.7801 39 -41.7082 40 -44.7156
41 -44.6315 42 -39.6832 43 -39.8907 44 -39.8246 45 -39.8349
46 -39.6884 47 -39.8051 48 -42.9383 49 -42.9444 50 -42.6671
51 -42.9915 52 -41.8567 53 -41.7507 54 -43.7645 55 -41.5831
56 -41.4812 57 -40.9800 58 -41.7771 59 -41.7940 60 -41.7121
61 -44.7786 62 -44.7219 63 -39.9890 64 -39.7354 65 -39.9402
66 -39.9755 67 -39.6155 68 -39.8228 69 -42.8239 70 -42.7950
71 -43.0738 72 -43.1026
E-fermi : -5.1940 XC(G=0): -1.0248 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0037 2.00000
2 -24.9638 2.00000
3 -24.4904 2.00000
4 -24.4033 2.00000
5 -24.2138 2.00000
6 -24.0982 2.00000
7 -23.6540 2.00000
8 -23.5472 2.00000
9 -20.6936 2.00000
10 -20.5121 2.00000
11 -20.3398 2.00000
12 -20.3024 2.00000
13 -19.5082 2.00000
14 -19.4941 2.00000
15 -17.3327 2.00000
16 -17.2036 2.00000
17 -16.8536 2.00000
18 -16.6716 2.00000
19 -16.3698 2.00000
20 -16.2478 2.00000
21 -13.6753 2.00000
22 -13.5768 2.00000
23 -13.3804 2.00000
24 -13.2376 2.00000
25 -12.8533 2.00000
26 -12.7671 2.00000
27 -12.5207 2.00000
28 -12.4576 2.00000
29 -12.3418 2.00000
30 -12.1597 2.00000
31 -11.7953 2.00000
32 -11.5762 2.00000
33 -11.4771 2.00000
34 -11.3330 2.00000
35 -11.2666 2.00000
36 -11.2416 2.00000
37 -10.5335 2.00000
38 -10.4062 2.00000
39 -10.3457 2.00000
40 -10.1555 2.00000
41 -10.0530 2.00000
42 -9.9042 2.00000
43 -9.8372 2.00000
44 -9.7600 2.00000
45 -9.7574 2.00000
46 -9.5768 2.00000
47 -9.5488 2.00000
48 -9.5142 2.00000
49 -9.4614 2.00000
50 -9.3785 2.00000
51 -9.2061 2.00000
52 -9.1375 2.00000
53 -9.0994 2.00000
54 -9.0196 2.00000
55 -8.9676 2.00000
56 -8.9350 2.00000
57 -8.7617 2.00000
58 -8.7251 2.00000
59 -8.6019 2.00000
60 -8.5844 2.00000
61 -8.5162 2.00000
62 -8.3536 2.00000
63 -8.1702 2.00000
64 -8.1370 2.00000
65 -8.1307 2.00000
66 -8.0461 2.00000
67 -7.8935 2.00000
68 -7.8721 2.00000
69 -7.7787 2.00000
70 -7.7500 2.00000
71 -7.6327 2.00000
72 -7.4791 2.00000
73 -7.4294 2.00000
74 -7.3414 2.00000
75 -7.2195 2.00000
76 -7.2050 2.00000
77 -7.1416 2.00000
78 -6.9860 2.00000
79 -6.8904 2.00000
80 -6.8796 2.00000
81 -6.7813 2.00000
82 -6.6995 2.00000
83 -6.5536 2.00000
84 -6.5274 2.00000
85 -6.0831 2.00000
86 -5.9443 2.00000
87 -5.9200 2.00000
88 -5.6965 2.00219
89 -5.4667 2.06606
90 -5.3891 2.04480
91 -5.3661 2.00781
92 -5.3232 1.87914
93 -0.8210 -0.00000
94 -0.7391 -0.00000
95 -0.4277 -0.00000
96 -0.3115 -0.00000
97 -0.2389 -0.00000
98 -0.1186 -0.00000
99 -0.0887 -0.00000
100 -0.0193 -0.00000
101 0.1318 0.00000
102 0.1724 0.00000
103 0.2527 0.00000
104 0.3146 0.00000
105 0.3740 0.00000
106 0.4021 0.00000
107 0.4956 0.00000
108 0.5141 0.00000
109 0.5466 0.00000
110 0.5805 0.00000
111 0.6127 0.00000
112 0.6710 0.00000
113 0.6935 0.00000
114 0.7095 0.00000
115 0.7584 0.00000
116 0.7927 0.00000
117 0.7997 0.00000
118 0.8281 0.00000
119 0.8408 0.00000
120 0.8844 0.00000
121 0.8916 0.00000
122 0.9208 0.00000
123 0.9739 0.00000
124 1.0201 0.00000
125 1.0579 0.00000
126 1.0785 0.00000
127 1.0965 0.00000
128 1.1086 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.530 17.991 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.425
-0.004 -0.005 8.437 -0.003 0.005 -18.643 0.005 -0.010
-0.010 -0.014 -0.003 8.432 -0.001 0.005 -18.635 0.003
0.003 0.004 0.005 -0.001 8.425 -0.010 0.003 -18.620
total augmentation occupancy for first ion, spin component: 1
7.304 -3.103 0.094 0.195 -0.029 0.014 0.031 -0.005
-3.103 1.346 -0.071 -0.155 0.029 -0.008 -0.017 0.003
0.094 -0.071 1.591 -0.002 -0.006 0.138 -0.003 0.006
0.195 -0.155 -0.002 1.591 0.007 -0.003 0.132 -0.001
-0.029 0.029 -0.006 0.007 1.615 0.006 -0.001 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 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 4662.24692 4508.40565 5855.20506 601.76917 -526.35395 1166.53961
Hartree 6634.69202 6636.50101 8113.28574 547.62696 -449.77997 1151.26594
E(xc) -723.72199 -724.25153 -724.19293 0.04851 -0.29174 -0.19061
Local -13278.29823-13138.16773-15943.32711 -1150.02213 956.36151 -2323.14599
n-local -64.62812 -61.50739 -62.10504 -1.39035 0.29818 -1.67957
augment 10.66401 10.32256 9.75047 -0.20075 1.41121 -0.00274
Kinetic 2742.99993 2743.09853 2726.66169 6.37952 17.56442 7.68499
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2827240 -12.8361378 -11.9593709 4.2109333 -0.7903387 0.4716181
in kB -0.5843896 -2.2850854 -2.1290037 0.7496291 -0.1406959 0.0839573
external PRESSURE = -1.6661596 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.315E+02 -.106E+03 -.106E+03 0.302E+02 0.103E+03 -.971E+00 0.126E+01 0.329E+01 -.118E-03 0.267E-05 0.979E-04
0.637E+02 0.185E+03 0.267E+02 -.634E+02 -.182E+03 -.264E+02 -.315E+00 -.303E+01 -.308E+00 -.524E-04 -.179E-03 -.549E-04
0.159E+03 0.113E+03 0.262E+02 -.157E+03 -.110E+03 -.259E+02 -.172E+01 -.257E+01 -.220E+00 -.821E-04 -.444E-04 -.417E-05
-.163E+03 -.297E+02 -.887E+02 0.162E+03 0.296E+02 0.859E+02 0.139E+01 0.504E+00 0.289E+01 0.399E-04 -.125E-03 0.585E-04
0.678E+02 -.693E+02 -.131E+03 -.653E+02 0.712E+02 0.130E+03 -.363E+01 -.637E+00 -.393E+00 0.123E-03 -.751E-04 0.155E-03
0.529E+02 -.148E+03 -.604E+02 -.508E+02 0.146E+03 0.592E+02 -.206E+01 0.178E+01 0.125E+01 -.279E-04 0.503E-05 0.132E-03
0.921E+02 0.586E+02 0.277E+01 -.943E+02 -.602E+02 -.383E+01 0.201E+01 0.144E+01 0.931E+00 -.142E-03 -.729E-04 -.328E-04
0.123E+03 0.231E+02 -.182E+02 -.123E+03 -.259E+02 0.202E+02 -.101E+00 0.285E+01 -.199E+01 -.134E-03 0.234E-04 0.352E-04
-.718E+01 -.159E+03 0.111E+02 0.793E+01 0.160E+03 -.138E+02 -.109E+01 -.151E+01 0.265E+01 -.115E-03 0.231E-03 -.201E-04
-.681E+02 0.103E+03 0.821E+02 0.688E+02 -.103E+03 -.807E+02 -.461E+00 0.404E+00 -.129E+01 0.400E-03 -.979E-04 -.147E-03
0.174E+02 0.163E+03 -.882E+02 -.178E+02 -.165E+03 0.891E+02 0.351E+00 0.235E+01 -.728E+00 0.101E-03 -.435E-03 0.532E-04
-.746E+02 -.544E+02 -.399E+02 0.728E+02 0.574E+02 0.428E+02 0.173E+01 -.309E+01 -.310E+01 0.615E-04 -.282E-04 -.114E-04
-.430E+02 -.899E+02 -.523E+02 0.420E+02 0.897E+02 0.546E+02 0.100E+01 0.356E+00 -.243E+01 0.615E-04 -.366E-04 -.167E-04
-.205E+03 0.106E+03 0.567E+02 0.208E+03 -.109E+03 -.581E+02 -.242E+01 0.255E+01 0.178E+01 0.602E-04 -.295E-03 0.970E-04
0.449E+02 0.101E+03 0.880E+02 -.469E+02 -.102E+03 -.901E+02 0.238E+01 0.716E+00 0.260E+01 0.305E-03 -.238E-03 -.187E-04
0.679E+02 0.118E+03 -.100E+03 -.690E+02 -.118E+03 0.102E+03 0.865E+00 0.345E-01 -.221E+01 0.442E-03 -.880E-05 0.301E-03
-.720E+02 -.547E+02 0.270E+03 0.107E+03 0.496E+02 -.281E+03 -.354E+02 0.514E+01 0.112E+02 -.105E-03 -.291E-04 -.257E-03
0.985E+02 -.688E+02 -.119E+03 -.107E+03 0.678E+02 0.138E+03 0.818E+01 0.102E+01 -.186E+02 -.380E-03 0.482E-04 -.846E-05
0.726E+02 -.118E+03 0.243E+03 -.384E+02 0.110E+03 -.241E+03 -.342E+02 0.751E+01 -.213E+01 -.938E-04 -.313E-04 -.195E-03
0.243E+03 -.228E+03 -.546E+02 -.227E+03 0.262E+03 0.469E+02 -.157E+02 -.335E+02 0.777E+01 -.122E-03 0.121E-05 0.143E-03
0.111E+02 0.342E+01 0.270E+03 -.350E+02 -.294E+02 -.281E+03 0.239E+02 0.258E+02 0.107E+02 0.191E-03 -.140E-03 -.171E-03
-.238E+03 0.577E+02 -.586E+02 0.245E+03 -.578E+02 0.711E+02 -.601E+01 -.417E+00 -.127E+02 0.700E-04 -.401E-03 0.111E-03
-.817E+02 -.114E+03 0.256E+03 0.707E+02 0.806E+02 -.260E+03 0.111E+02 0.330E+02 0.479E+01 0.644E-04 -.151E-03 -.312E-03
-.306E+03 -.188E+03 -.142E+02 0.332E+03 0.178E+03 -.117E+02 -.262E+02 0.105E+02 0.258E+02 0.971E-04 -.830E-04 0.675E-04
0.765E+00 0.757E+02 -.268E+02 -.161E+01 -.774E+02 0.288E+02 0.661E+00 0.172E+01 -.214E+01 0.704E-04 -.206E-03 -.101E-03
0.961E+02 0.421E+02 -.208E+03 -.948E+02 -.581E+02 0.212E+03 -.112E+01 0.158E+02 -.385E+01 -.667E-04 0.141E-03 0.296E-03
-.159E+02 -.143E+03 0.128E+03 0.262E+01 0.144E+03 -.147E+03 0.149E+02 -.177E+01 0.198E+02 0.512E-03 0.275E-03 -.321E-04
-.461E+02 0.129E+03 0.710E+01 0.448E+02 -.129E+03 -.724E+01 0.117E+01 0.429E+00 -.415E+00 0.287E-03 -.211E-03 0.318E-03
-.791E+02 0.849E+02 -.213E+03 0.675E+02 -.900E+02 0.217E+03 0.125E+02 0.526E+01 -.401E+01 0.840E-05 -.103E-03 0.589E-04
-.747E+02 0.184E+03 0.102E+03 0.604E+02 -.185E+03 -.108E+03 0.140E+02 0.148E+01 0.620E+01 0.116E-03 0.559E-04 0.962E-04
0.454E+02 0.279E+02 -.724E+02 -.470E+02 -.306E+02 0.766E+02 0.157E+01 0.270E+01 -.424E+01 -.361E-04 -.734E-05 0.474E-04
0.105E+02 -.743E+02 -.427E+02 -.925E+01 0.791E+02 0.444E+02 -.124E+01 -.482E+01 -.178E+01 -.229E-04 0.221E-04 0.327E-04
0.459E+02 -.494E+02 0.775E+02 -.518E+02 0.530E+02 -.813E+02 0.596E+01 -.364E+01 0.384E+01 -.400E-04 0.177E-04 -.581E-04
0.282E+02 0.639E+02 -.495E+02 -.290E+02 -.662E+02 0.543E+02 0.727E+00 0.232E+01 -.480E+01 -.124E-04 -.464E-04 0.139E-04
-.342E+02 0.609E+02 0.338E+02 0.389E+02 -.627E+02 -.358E+02 -.465E+01 0.190E+01 0.196E+01 0.126E-04 -.568E-04 -.247E-04
0.509E+02 0.588E+02 0.414E+02 -.548E+02 -.605E+02 -.447E+02 0.386E+01 0.170E+01 0.329E+01 -.153E-04 -.389E-04 -.263E-04
0.730E+02 0.143E+02 0.471E+02 -.770E+02 -.137E+02 -.508E+02 0.390E+01 -.570E+00 0.368E+01 -.438E-05 -.750E-05 -.161E-05
0.580E+02 0.405E+02 -.477E+02 -.603E+02 -.422E+02 0.522E+02 0.228E+01 0.175E+01 -.452E+01 -.150E-04 0.145E-05 0.848E-05
0.439E+01 0.681E+02 0.276E+02 -.114E+01 -.720E+02 -.294E+02 -.324E+01 0.397E+01 0.172E+01 -.173E-04 -.371E-05 -.866E-05
0.663E+02 -.589E+02 0.938E+02 -.709E+02 0.627E+02 -.995E+02 0.463E+01 -.385E+01 0.569E+01 -.116E-04 -.344E-05 -.362E-04
0.114E+03 0.177E+01 -.448E+02 -.122E+03 -.375E+01 0.481E+02 0.733E+01 0.199E+01 -.332E+01 0.298E-04 0.127E-04 0.802E-05
-.312E+01 -.352E+02 0.514E+02 0.390E+01 0.361E+02 -.545E+02 -.116E+01 -.914E+00 0.294E+01 0.153E-04 0.487E-04 -.843E-04
0.986E+01 -.631E+02 -.311E+02 -.976E+01 0.653E+02 0.330E+02 -.532E-01 -.236E+01 -.188E+01 -.658E-05 0.869E-04 0.443E-04
-.144E+02 0.290E+02 -.108E+02 0.164E+02 -.303E+02 0.125E+02 -.192E+01 0.142E+01 -.184E+01 0.118E-03 -.695E-04 0.280E-04
-.657E+01 0.315E+02 0.530E+02 0.666E+01 -.327E+02 -.554E+02 -.375E+00 0.128E+01 0.267E+01 0.644E-04 -.624E-04 -.741E-04
0.281E+02 0.610E+02 -.416E+01 -.302E+02 -.633E+02 0.303E+01 0.196E+01 0.212E+01 0.118E+01 -.158E-04 -.106E-03 -.198E-04
-.161E+02 0.422E+02 -.332E+02 0.185E+02 -.435E+02 0.343E+02 -.248E+01 0.136E+01 -.123E+01 0.793E-04 -.820E-04 0.324E-04
0.866E+02 -.205E+02 -.270E+02 -.935E+02 0.229E+02 0.258E+02 0.675E+01 -.240E+01 0.115E+01 -.197E-03 0.739E-04 0.167E-04
-.185E+02 -.444E+02 -.787E+02 0.220E+02 0.488E+02 0.834E+02 -.335E+01 -.434E+01 -.468E+01 0.864E-04 0.129E-03 0.156E-03
-.594E+02 -.292E+02 0.342E+02 0.654E+02 0.307E+02 -.354E+02 -.651E+01 -.911E+00 0.114E+01 0.315E-04 0.241E-04 -.260E-04
0.166E+02 -.712E+02 -.490E+02 -.182E+02 0.750E+02 0.544E+02 0.219E+01 -.371E+01 -.547E+01 0.794E-04 0.498E-04 -.253E-04
-.211E+02 -.126E+02 -.846E+02 0.203E+02 0.127E+02 0.898E+02 0.123E+01 -.389E-01 -.510E+01 0.914E-06 -.235E-04 0.373E-04
-.977E+02 0.118E+02 -.812E+01 0.103E+03 -.131E+02 0.752E+01 -.522E+01 0.129E+01 0.586E+00 0.521E-05 -.306E-04 0.440E-06
-.362E+02 -.575E+02 0.872E+02 0.395E+02 0.641E+02 -.915E+02 -.327E+01 -.627E+01 0.430E+01 0.210E-04 -.227E-04 -.324E-04
0.618E+01 -.183E+02 -.868E+02 -.575E+01 0.188E+02 0.931E+02 -.154E+00 -.474E+00 -.571E+01 0.244E-04 -.211E-04 0.572E-04
0.331E+02 0.353E+02 -.120E+02 -.357E+02 -.408E+02 0.108E+02 0.153E+01 0.517E+01 0.147E+01 0.451E-04 -.467E-04 0.358E-04
0.495E+02 -.532E+02 -.484E+01 -.519E+02 0.554E+02 0.367E+01 0.298E+01 -.325E+01 0.174E+01 0.162E-04 0.693E-05 0.258E-04
0.118E+02 -.819E+02 0.142E+02 -.120E+02 0.867E+02 -.163E+02 0.234E+00 -.489E+01 0.210E+01 -.287E-05 -.463E-04 0.378E-04
0.451E+01 -.366E+02 -.728E+02 -.431E+01 0.372E+02 0.781E+02 -.165E+00 -.630E+00 -.530E+01 -.468E-06 -.715E-05 0.148E-04
0.622E+02 -.153E+02 0.550E+00 -.668E+02 0.130E+02 -.165E+01 0.476E+01 0.223E+01 0.109E+01 0.282E-04 0.989E-05 0.268E-04
-.332E+02 -.873E+02 0.894E+02 0.350E+02 0.935E+02 -.946E+02 -.185E+01 -.617E+01 0.524E+01 -.264E-05 -.645E-04 -.163E-04
-.361E+02 -.870E+02 -.755E+02 0.363E+02 0.926E+02 0.817E+02 -.195E+00 -.561E+01 -.615E+01 0.423E-05 -.551E-04 -.145E-04
-.465E+02 0.149E+02 0.530E+02 0.473E+02 -.151E+02 -.561E+02 -.665E+00 0.139E+00 0.304E+01 0.831E-05 -.407E-04 0.855E-05
-.725E+02 0.276E+02 -.188E+02 0.749E+02 -.286E+02 0.204E+02 -.239E+01 0.825E+00 -.173E+01 -.436E-04 -.407E-04 0.267E-04
0.352E+02 0.459E+02 0.460E+00 -.379E+02 -.472E+02 0.570E+00 0.262E+01 0.136E+01 -.102E+01 0.654E-04 -.206E-04 0.206E-05
0.470E+01 0.146E+01 0.535E+02 -.528E+01 0.490E+00 -.562E+02 0.538E+00 -.185E+01 0.253E+01 0.587E-04 -.406E-04 0.174E-04
0.328E+02 -.207E+01 -.303E+02 -.350E+02 0.394E+01 0.305E+02 0.226E+01 -.199E+01 -.339E+00 0.129E-03 -.480E-04 0.514E-04
0.165E+02 0.588E+02 -.253E+02 -.176E+02 -.617E+02 0.256E+02 0.113E+01 0.286E+01 -.402E+00 0.952E-04 0.494E-04 0.328E-05
-.280E+02 -.554E+02 -.578E+02 0.290E+02 0.615E+02 0.595E+02 -.109E+01 -.659E+01 -.181E+01 -.116E-04 -.171E-03 -.503E-04
-.765E+02 0.564E+02 -.468E+02 0.814E+02 -.600E+02 0.482E+02 -.542E+01 0.384E+01 -.162E+01 -.123E-03 0.893E-04 -.679E-04
-.715E+02 0.113E+02 0.651E+02 0.769E+02 -.966E+01 -.700E+02 -.523E+01 -.162E+01 0.479E+01 -.108E-03 -.103E-04 0.134E-03
-.357E+02 0.843E+02 -.324E+02 0.377E+02 -.899E+02 0.368E+02 -.196E+01 0.551E+01 -.433E+01 -.381E-04 0.167E-03 -.766E-04
-----------------------------------------------------------------------------------------------
0.293E+02 -.543E+02 -.340E+02 0.711E-14 -.469E-12 0.142E-12 -.293E+02 0.543E+02 0.340E+02 0.186E-02 -.259E-02 0.865E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.60784 10.52198 5.01557 0.034953 -0.023991 0.006298
8.17756 7.90964 4.30033 0.029879 -0.001984 0.046190
4.27358 9.09504 3.54199 0.017954 0.013583 0.001356
19.47560 12.84515 7.16990 -0.008124 0.448709 0.080140
16.79114 11.65271 7.67863 -1.182349 1.211931 -1.440654
17.70627 15.52743 7.16015 0.048233 -0.089046 0.010589
8.21755 9.77633 4.39104 -0.238748 -0.080909 -0.133528
5.21406 10.69116 3.80855 -0.051305 0.025110 0.030080
10.91278 10.75099 5.51547 -0.332937 -0.095470 -0.040773
13.39145 9.40157 5.25145 0.250380 0.530529 0.021886
11.37105 8.38539 7.40401 -0.085190 -0.009281 0.194725
18.27143 11.57954 6.59669 -0.044161 -0.138306 -0.137659
19.18490 14.55956 6.48208 0.022938 0.146940 -0.090367
18.94892 8.44996 6.39271 0.146945 0.243310 0.374071
16.96192 6.43925 5.32753 0.331000 0.072214 0.482388
16.82837 7.34344 8.26728 -0.271417 0.200672 -0.009468
8.60034 10.39727 2.90624 -0.087765 0.063590 -0.028797
9.36311 10.23670 5.47641 -0.330110 -0.013008 0.180000
5.94682 11.23132 2.40299 -0.028887 0.014196 -0.054169
4.14863 11.89934 4.23593 -0.092373 0.018045 0.003676
17.80508 11.74665 5.01309 -0.049787 -0.216999 0.144316
18.77091 10.03646 6.81862 0.367586 -0.499736 -0.149708
19.00192 14.32659 4.82965 0.112064 -0.026756 0.094989
20.57270 15.46558 6.68374 -0.084435 0.047168 -0.075896
11.88496 9.41907 6.09027 -0.187631 -0.021524 -0.146549
10.52234 9.16224 8.70085 0.142363 -0.064962 -0.208529
13.55625 11.15424 4.94245 1.692235 -1.120973 0.145769
17.56239 7.44227 6.67858 -0.133692 -0.214530 -0.561511
17.89237 7.72395 9.54806 0.859313 0.171663 0.614170
18.00264 5.17444 4.75726 -0.276803 0.289674 0.041933
6.27185 9.94948 5.89638 -0.030509 0.001930 0.010150
6.86556 11.53364 5.37751 -0.031269 -0.011226 -0.016808
7.85018 10.84204 2.45387 0.078499 -0.063953 0.061169
8.02019 7.44420 5.28548 -0.005874 0.026487 -0.009764
9.12966 7.52722 3.89999 -0.016925 0.021954 -0.001110
7.37624 7.57079 3.62669 -0.006822 -0.020172 -0.014585
3.47937 9.22137 2.79297 -0.049235 -0.015069 -0.043725
3.80696 8.74906 4.47719 -0.015686 -0.006588 0.013722
4.94097 8.29356 3.19313 0.010757 -0.007025 -0.014231
5.38387 11.67540 1.74838 0.018321 -0.010124 0.019392
3.29857 11.63698 4.62163 0.021572 0.010591 -0.012792
11.39213 11.14864 4.17132 -0.393057 -0.009899 -0.069605
10.96693 11.92247 6.45345 0.046749 -0.086831 -0.027619
14.36251 8.70080 6.15612 0.128401 0.136226 -0.053666
13.55775 8.74351 3.89832 -0.288357 0.087533 0.244323
10.43255 7.37627 6.85018 -0.085454 -0.120773 0.055772
12.58685 7.73612 7.98803 -0.053341 0.071764 -0.102315
9.58341 9.50822 8.53183 -0.172184 -0.002838 -0.054447
10.99816 9.78477 9.34799 0.136693 -0.008845 0.022990
14.57439 11.29852 4.78737 -0.481709 0.629816 -0.021640
13.24804 11.68672 5.76466 0.497418 0.131273 -0.028304
19.21925 12.86061 8.24500 0.382304 0.119561 0.048736
20.53636 12.58899 7.04469 0.043051 0.026641 -0.018251
18.20289 12.48948 4.52642 0.050004 0.244137 0.012713
16.83904 11.74050 8.75086 0.270594 -0.012671 0.562279
16.48338 10.65179 7.38603 -1.087824 -0.384204 0.288434
16.06774 12.43696 7.26138 0.562910 -1.010246 0.573345
17.67344 16.53912 6.71825 0.086990 -0.090436 -0.006745
17.75616 15.65332 8.25448 0.032539 -0.030527 -0.024054
16.73377 15.05730 6.93353 0.164683 -0.072834 -0.008358
19.21944 15.06340 4.23729 -0.008021 0.032931 0.035165
20.56750 16.11106 7.40553 0.034977 0.084296 0.019451
19.25806 8.35481 4.94270 0.045942 -0.061350 -0.153715
20.11707 8.02767 7.22363 -0.019381 -0.133523 -0.110443
15.71707 5.79871 5.83434 -0.026878 0.018117 0.008513
16.72193 7.30059 4.14982 -0.040754 0.103029 -0.138145
15.71688 8.34199 8.42321 0.079885 -0.120722 -0.094832
16.30290 5.96075 8.44205 0.020444 -0.057145 -0.030392
18.06349 8.70517 9.80743 -0.121207 -0.501791 -0.141763
18.71673 7.14786 9.78151 -0.520037 0.338550 -0.186007
18.74106 5.40442 4.10205 0.128979 0.024371 -0.108695
18.28516 4.41649 5.36693 0.042682 -0.150271 0.120884
-----------------------------------------------------------------------------------
total drift: 0.000377 -0.017346 0.009290
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.3359420156 eV
energy without entropy= -382.3874871829 energy(sigma->0) = -382.35312374
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.672 1.504 0.017 2.193
3 0.672 1.506 0.017 2.195
4 0.674 1.503 0.014 2.190
5 0.673 1.517 0.017 2.207
6 0.670 1.494 0.017 2.182
7 0.668 0.966 0.338 1.972
8 0.673 0.963 0.320 1.956
9 0.683 0.975 0.278 1.936
10 0.684 0.971 0.225 1.879
11 0.678 0.979 0.234 1.891
12 0.670 0.985 0.355 2.010
13 0.671 0.947 0.311 1.928
14 0.673 0.961 0.272 1.905
15 0.679 0.971 0.226 1.876
16 0.680 0.985 0.243 1.907
17 1.244 2.948 0.010 4.202
18 1.238 2.981 0.005 4.224
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.200
21 1.242 2.953 0.010 4.205
22 1.234 2.981 0.004 4.220
23 1.242 2.951 0.010 4.202
24 1.246 2.943 0.011 4.199
25 0.973 2.209 0.006 3.188
26 0.964 2.231 0.014 3.210
27 0.986 2.174 0.016 3.176
28 0.974 2.186 0.006 3.166
29 0.960 2.232 0.013 3.205
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.151 0.001 0.000 0.151
45 0.149 0.001 0.000 0.149
46 0.153 0.001 0.000 0.154
47 0.151 0.001 0.000 0.151
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.166
50 0.156 0.004 0.000 0.160
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.151 0.006 0.000 0.157
55 0.165 0.002 0.000 0.168
56 0.164 0.002 0.000 0.167
57 0.153 0.002 0.000 0.155
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.160 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.153 0.001 0.000 0.154
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.151
68 0.152 0.001 0.000 0.153
69 0.158 0.004 0.000 0.162
70 0.157 0.004 0.000 0.161
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.12 55.75 3.04 91.92
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 698.765
User time (sec): 623.702
System time (sec): 75.064
Elapsed time (sec): 701.623
Maximum memory used (kb): 1305300.
Average memory used (kb): N/A
Minor page faults: 389027
Major page faults: 0
Voluntary context switches: 11841