./iterations/neb0_image05_iter4_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:18:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.432 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.461 0.525 0.412- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.521 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.343 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.376 0.426- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.495 0.460- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.608 0.630 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.331- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.386- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.413 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.457 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 70 1.02 69 1.02 16 1.73
30 0.691 0.624 0.633- 71 1.02 72 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.391 0.521- 2 1.10
35 0.357 0.414 0.634- 2 1.10
36 0.405 0.443 0.577- 2 1.10
37 0.493 0.553 0.411- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.462 0.491 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.433 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.366 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.106 0.451 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.502 0.417 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.50
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.416- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.572 0.268- 29 1.02
70 0.650 0.614 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.356644670 0.540629150 0.422702030
0.369240990 0.431654320 0.569149650
0.460852130 0.525330490 0.412264690
0.585329740 0.342054060 0.309184680
0.521349270 0.384181060 0.462697890
0.508477440 0.242355620 0.267624560
0.337565390 0.507598920 0.533747730
0.411839540 0.582809430 0.418479660
0.232314090 0.491222630 0.556433810
0.176665910 0.408187640 0.679692730
0.228298940 0.342525560 0.523897730
0.580524000 0.375525370 0.426203300
0.569370220 0.252954780 0.291258530
0.646942660 0.495455350 0.459879320
0.637902480 0.604229230 0.597420780
0.607524850 0.630220050 0.407915950
0.340844030 0.567890570 0.609010950
0.284698750 0.485647710 0.525805660
0.413481240 0.627138680 0.513601460
0.412190600 0.633639800 0.330711200
0.609189690 0.326538480 0.494168630
0.603208870 0.450696960 0.431157470
0.584660760 0.214325320 0.385528270
0.599098540 0.215955770 0.211382620
0.212703650 0.412520840 0.587857120
0.229519310 0.354888660 0.410303970
0.129152000 0.456512130 0.672533340
0.631365190 0.576562810 0.486573470
0.618575230 0.611113430 0.297744560
0.690624600 0.623904360 0.633370050
0.356186270 0.500186150 0.372661920
0.331703780 0.577783800 0.400698710
0.364625000 0.600027870 0.595960090
0.365910190 0.390652070 0.520649200
0.356558250 0.413593480 0.633649440
0.404945580 0.442625980 0.577437920
0.492720630 0.552790350 0.411480000
0.459493100 0.494582110 0.351260610
0.461853440 0.491132380 0.469601060
0.438728500 0.656469990 0.523888170
0.440540040 0.642445310 0.301957170
0.226562560 0.536891820 0.634432210
0.206825380 0.517793740 0.478716500
0.163772710 0.336467080 0.687840620
0.199699830 0.432511480 0.761607110
0.274228850 0.320819170 0.548823720
0.195169040 0.289093030 0.544198970
0.255952770 0.378879900 0.382366400
0.201045410 0.365546500 0.376302560
0.128961130 0.504094020 0.696300090
0.106483090 0.450563880 0.622756310
0.565909870 0.373804330 0.263218910
0.620653770 0.347180200 0.289580530
0.607625680 0.279399420 0.476694010
0.502306910 0.417044530 0.418321210
0.520082100 0.405779420 0.530299760
0.504520810 0.335364660 0.465179460
0.499140760 0.189239070 0.262972990
0.499240690 0.266519150 0.204255720
0.488053280 0.265263430 0.320357030
0.587321680 0.165972970 0.383284870
0.585884700 0.211942240 0.152645670
0.668931690 0.466682490 0.540455940
0.678652550 0.495071520 0.383173430
0.610385690 0.666368760 0.603979240
0.621535560 0.551188770 0.659188780
0.557809760 0.629319280 0.415558890
0.624474930 0.698997050 0.426057060
0.602259300 0.572414510 0.268264620
0.650242060 0.614496350 0.273989170
0.712048470 0.586813020 0.651391590
0.707631370 0.663045840 0.606326860
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)
0.35664467 0.54062915 0.42270203
0.36924099 0.43165432 0.56914965
0.46085213 0.52533049 0.41226469
0.58532974 0.34205406 0.30918468
0.52134927 0.38418106 0.46269789
0.50847744 0.24235562 0.26762456
0.33756539 0.50759892 0.53374773
0.41183954 0.58280943 0.41847966
0.23231409 0.49122263 0.55643381
0.17666591 0.40818764 0.67969273
0.22829894 0.34252556 0.52389773
0.58052400 0.37552537 0.42620330
0.56937022 0.25295478 0.29125853
0.64694266 0.49545535 0.45987932
0.63790248 0.60422923 0.59742078
0.60752485 0.63022005 0.40791595
0.34084403 0.56789057 0.60901095
0.28469875 0.48564771 0.52580566
0.41348124 0.62713868 0.51360146
0.41219060 0.63363980 0.33071120
0.60918969 0.32653848 0.49416863
0.60320887 0.45069696 0.43115747
0.58466076 0.21432532 0.38552827
0.59909854 0.21595577 0.21138262
0.21270365 0.41252084 0.58785712
0.22951931 0.35488866 0.41030397
0.12915200 0.45651213 0.67253334
0.63136519 0.57656281 0.48657347
0.61857523 0.61111343 0.29774456
0.69062460 0.62390436 0.63337005
0.35618627 0.50018615 0.37266192
0.33170378 0.57778380 0.40069871
0.36462500 0.60002787 0.59596009
0.36591019 0.39065207 0.52064920
0.35655825 0.41359348 0.63364944
0.40494558 0.44262598 0.57743792
0.49272063 0.55279035 0.41148000
0.45949310 0.49458211 0.35126061
0.46185344 0.49113238 0.46960106
0.43872850 0.65646999 0.52388817
0.44054004 0.64244531 0.30195717
0.22656256 0.53689182 0.63443221
0.20682538 0.51779374 0.47871650
0.16377271 0.33646708 0.68784062
0.19969983 0.43251148 0.76160711
0.27422885 0.32081917 0.54882372
0.19516904 0.28909303 0.54419897
0.25595277 0.37887990 0.38236640
0.20104541 0.36554650 0.37630256
0.12896113 0.50409402 0.69630009
0.10648309 0.45056388 0.62275631
0.56590987 0.37380433 0.26321891
0.62065377 0.34718020 0.28958053
0.60762568 0.27939942 0.47669401
0.50230691 0.41704453 0.41832121
0.52008210 0.40577942 0.53029976
0.50452081 0.33536466 0.46517946
0.49914076 0.18923907 0.26297299
0.49924069 0.26651915 0.20425572
0.48805328 0.26526343 0.32035703
0.58732168 0.16597297 0.38328487
0.58588470 0.21194224 0.15264567
0.66893169 0.46668249 0.54045594
0.67865255 0.49507152 0.38317343
0.61038569 0.66636876 0.60397924
0.62153556 0.55118877 0.65918878
0.55780976 0.62931928 0.41555889
0.62447493 0.69899705 0.42605706
0.60225930 0.57241451 0.26826462
0.65024206 0.61449635 0.27398917
0.71204847 0.58681302 0.65139159
0.70763137 0.66304584 0.60632686
position of ions in cartesian coordinates (Angst):
10.69934010 10.81258300 6.34053045
11.07722970 8.63308640 8.53724475
13.82556390 10.50660980 6.18397035
17.55989220 6.84108120 4.63777020
15.64047810 7.68362120 6.94046835
15.25432320 4.84711240 4.01436840
10.12696170 10.15197840 8.00621595
12.35518620 11.65618860 6.27719490
6.96942270 9.82445260 8.34650715
5.29997730 8.16375280 10.19539095
6.84896820 6.85051120 7.85846595
17.41572000 7.51050740 6.39304950
17.08110660 5.05909560 4.36887795
19.40827980 9.90910700 6.89818980
19.13707440 12.08458460 8.96131170
18.22574550 12.60440100 6.11873925
10.22532090 11.35781140 9.13516425
8.54096250 9.71295420 7.88708490
12.40443720 12.54277360 7.70402190
12.36571800 12.67279600 4.96066800
18.27569070 6.53076960 7.41252945
18.09626610 9.01393920 6.46736205
17.53982280 4.28650640 5.78292405
17.97295620 4.31911540 3.17073930
6.38110950 8.25041680 8.81785680
6.88557930 7.09777320 6.15455955
3.87456000 9.13024260 10.08800010
18.94095570 11.53125620 7.29860205
18.55725690 12.22226860 4.46616840
20.71873800 12.47808720 9.50055075
10.68558810 10.00372300 5.58992880
9.95111340 11.55567600 6.01048065
10.93875000 12.00055740 8.93940135
10.97730570 7.81304140 7.80973800
10.69674750 8.27186960 9.50474160
12.14836740 8.85251960 8.66156880
14.78161890 11.05580700 6.17220000
13.78479300 9.89164220 5.26890915
13.85560320 9.82264760 7.04401590
13.16185500 13.12939980 7.85832255
13.21620120 12.84890620 4.52935755
6.79687680 10.73783640 9.51648315
6.20476140 10.35587480 7.18074750
4.91318130 6.72934160 10.31760930
5.99099490 8.65022960 11.42410665
8.22686550 6.41638340 8.23235580
5.85507120 5.78186060 8.16298455
7.67858310 7.57759800 5.73549600
6.03136230 7.31093000 5.64453840
3.86883390 10.08188040 10.44450135
3.19449270 9.01127760 9.34134465
16.97729610 7.47608660 3.94828365
18.61961310 6.94360400 4.34370795
18.22877040 5.58798840 7.15041015
15.06920730 8.34089060 6.27481815
15.60246300 8.11558840 7.95449640
15.13562430 6.70729320 6.97769190
14.97422280 3.78478140 3.94459485
14.97722070 5.33038300 3.06383580
14.64159840 5.30526860 4.80535545
17.61965040 3.31945940 5.74927305
17.57654100 4.23884480 2.28968505
20.06795070 9.33364980 8.10683910
20.35957650 9.90143040 5.74760145
18.31157070 13.32737520 9.05968860
18.64606680 11.02377540 9.88783170
16.73429280 12.58638560 6.23338335
18.73424790 13.97994100 6.39085590
18.06777900 11.44829020 4.02396930
19.50726180 12.28992700 4.10983755
21.36145410 11.73626040 9.77087385
21.22894110 13.26091680 9.09490290
--------------------------------------------------------------------------------------------------------
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 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2385
Maximum index for augmentation-charges 4244 (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 : 306
total energy-change (2. order) : 0.1619460E+04 (-0.4228208E+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 = 15066.51290640
-Hartree energ DENC = -20584.37308238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84114153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01168997
eigenvalues EBANDS = -932.38296382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.45964389 eV
energy without entropy = 1619.44795392 energy(sigma->0) = 1619.45574723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319384E+04 (-0.1241394E+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 = 15066.51290640
-Hartree energ DENC = -20584.37308238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84114153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03958048
eigenvalues EBANDS = -2251.79530961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.07518862 eV
energy without entropy = 300.03560813 energy(sigma->0) = 300.06199512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6583998E+03 (-0.6548421E+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 = 15066.51290640
-Hartree energ DENC = -20584.37308238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84114153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01600390
eigenvalues EBANDS = -2910.17156151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.32463988 eV
energy without entropy = -358.34064377 energy(sigma->0) = -358.32997451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7499174E+02 (-0.7471402E+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 = 15066.51290640
-Hartree energ DENC = -20584.37308238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84114153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043572
eigenvalues EBANDS = -2985.17772887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31637541 eV
energy without entropy = -433.34681114 energy(sigma->0) = -433.32652065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1667529E+01 (-0.1664831E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2910816 magnetization
Broyden mixing:
rms(total) = 0.42639E+01 rms(broyden)= 0.42613E+01
rms(prec ) = 0.44239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -20584.37308238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84114153
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03063332
eigenvalues EBANDS = -2986.84545558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98390452 eV
energy without entropy = -435.01453785 energy(sigma->0) = -434.99411563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4597968E+02 (-0.1497396E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3957057 magnetization
Broyden mixing:
rms(total) = 0.20836E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21010.59527049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15699982
PAW double counting = 10126.99414685 -9981.50836341
entropy T*S EENTRO = 0.04449463
eigenvalues EBANDS = -2534.85083911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00421970 eV
energy without entropy = -389.04871433 energy(sigma->0) = -389.01905124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3492320E+01 (-0.1259422E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1017463 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21150.93739839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36619551
PAW double counting = 15037.46145055 -14892.69509697
entropy T*S EENTRO = 0.04636751
eigenvalues EBANDS = -2398.50803000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51189979 eV
energy without entropy = -385.55826730 energy(sigma->0) = -385.52735563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1426102E+01 (-0.2686833E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1972380 magnetization
Broyden mixing:
rms(total) = 0.43046E+00 rms(broyden)= 0.43039E+00
rms(prec ) = 0.44887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2602 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21221.27202390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34073058
PAW double counting = 17265.57414585 -17121.01948195
entropy T*S EENTRO = 0.01750689
eigenvalues EBANDS = -2330.48128680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08579733 eV
energy without entropy = -384.10330422 energy(sigma->0) = -384.09163296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5732331E+00 (-0.6167304E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1691545 magnetization
Broyden mixing:
rms(total) = 0.10553E+00 rms(broyden)= 0.10542E+00
rms(prec ) = 0.12504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
2.2662 1.0398 1.0398 1.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21301.07225016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49136460
PAW double counting = 18932.65630628 -18788.40082308
entropy T*S EENTRO = 0.03711016
eigenvalues EBANDS = -2253.97888402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51256421 eV
energy without entropy = -383.54967438 energy(sigma->0) = -383.52493427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4155821E-01 (-0.4681915E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1554690 magnetization
Broyden mixing:
rms(total) = 0.11767E+00 rms(broyden)= 0.11738E+00
rms(prec ) = 0.13490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
2.2725 1.2982 1.0125 1.0125 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21324.14110645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12391449
PAW double counting = 19009.67372274 -18865.37034293
entropy T*S EENTRO = 0.03798776
eigenvalues EBANDS = -2231.54979362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47100601 eV
energy without entropy = -383.50899377 energy(sigma->0) = -383.48366859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2886094E-01 (-0.1723181E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1547103 magnetization
Broyden mixing:
rms(total) = 0.76429E-01 rms(broyden)= 0.76165E-01
rms(prec ) = 0.89778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
2.2776 1.2976 0.9471 0.9471 0.7203 0.3641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21328.38386079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21235573
PAW double counting = 19015.50627612 -18871.18574317
entropy T*S EENTRO = 0.04377826
eigenvalues EBANDS = -2227.38956322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44214506 eV
energy without entropy = -383.48592333 energy(sigma->0) = -383.45673782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7672813E-02 (-0.6630910E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1543460 magnetization
Broyden mixing:
rms(total) = 0.57233E-01 rms(broyden)= 0.57132E-01
rms(prec ) = 0.71626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
2.0967 2.0967 1.0969 1.0969 0.6612 0.6612 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21334.75966641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33683674
PAW double counting = 19018.14888282 -18873.80452962
entropy T*S EENTRO = 0.04340855
eigenvalues EBANDS = -2221.15401632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43447225 eV
energy without entropy = -383.47788080 energy(sigma->0) = -383.44894177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1464740E-01 (-0.9990289E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1553226 magnetization
Broyden mixing:
rms(total) = 0.57521E-01 rms(broyden)= 0.57306E-01
rms(prec ) = 0.68025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.3641 2.3641 1.1250 1.1250 0.8351 0.8351 0.3820 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21353.05058711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63747828
PAW double counting = 18983.28525563 -18838.86991959
entropy T*S EENTRO = 0.04403401
eigenvalues EBANDS = -2203.22069807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41982485 eV
energy without entropy = -383.46385886 energy(sigma->0) = -383.43450285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8508150E-02 (-0.5217403E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1534055 magnetization
Broyden mixing:
rms(total) = 0.21761E-01 rms(broyden)= 0.21550E-01
rms(prec ) = 0.31924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
2.6966 2.6966 1.0507 1.0507 0.9103 0.9103 0.6388 0.4549 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21365.23047410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86783597
PAW double counting = 18984.41679328 -18839.97824232
entropy T*S EENTRO = 0.04408542
eigenvalues EBANDS = -2191.28592694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41131670 eV
energy without entropy = -383.45540212 energy(sigma->0) = -383.42601184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2467983E-02 (-0.8954856E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1510912 magnetization
Broyden mixing:
rms(total) = 0.19897E-01 rms(broyden)= 0.19869E-01
rms(prec ) = 0.26463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2244
3.0522 2.5473 1.0336 1.0336 1.1419 1.1419 0.9958 0.4768 0.4768 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21376.64240936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05020517
PAW double counting = 18970.43209447 -18825.97433859
entropy T*S EENTRO = 0.04416521
eigenvalues EBANDS = -2180.07811357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41378468 eV
energy without entropy = -383.45794989 energy(sigma->0) = -383.42850642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9444961E-02 (-0.3219453E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1498906 magnetization
Broyden mixing:
rms(total) = 0.12923E-01 rms(broyden)= 0.12920E-01
rms(prec ) = 0.18375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
3.6490 2.4997 1.5986 1.0204 1.0204 1.2688 1.1254 0.9690 0.4931 0.4931
0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21383.80263113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11636711
PAW double counting = 18956.94966071 -18812.48621901
entropy T*S EENTRO = 0.04379891
eigenvalues EBANDS = -2172.99881824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42322964 eV
energy without entropy = -383.46702855 energy(sigma->0) = -383.43782928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1506006E-01 (-0.3839141E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1491499 magnetization
Broyden mixing:
rms(total) = 0.71100E-02 rms(broyden)= 0.70953E-02
rms(prec ) = 0.10170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
4.5025 2.5130 2.2939 0.9794 0.9794 1.0824 1.0824 1.0482 0.9229 0.4900
0.4900 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21393.95010159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19997974
PAW double counting = 18940.78663659 -18796.31867545
entropy T*S EENTRO = 0.04389443
eigenvalues EBANDS = -2162.95463542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43828971 eV
energy without entropy = -383.48218414 energy(sigma->0) = -383.45292118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7591013E-02 (-0.2080601E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1485990 magnetization
Broyden mixing:
rms(total) = 0.76740E-02 rms(broyden)= 0.76650E-02
rms(prec ) = 0.91475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3712
4.6868 2.4687 2.3911 1.0735 1.0735 1.1054 1.1054 1.0649 0.7686 0.7686
0.4866 0.4866 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21398.34388013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22713512
PAW double counting = 18935.68071121 -18791.21247100
entropy T*S EENTRO = 0.04365090
eigenvalues EBANDS = -2158.59563882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44588072 eV
energy without entropy = -383.48953162 energy(sigma->0) = -383.46043102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6702486E-02 (-0.5523846E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1487925 magnetization
Broyden mixing:
rms(total) = 0.55514E-02 rms(broyden)= 0.55472E-02
rms(prec ) = 0.67217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
5.3555 2.5331 2.5331 1.4806 1.4806 1.0874 1.0874 1.1012 0.8791 0.8791
0.8517 0.4878 0.4878 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21399.87602363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22539402
PAW double counting = 18939.06287268 -18794.59387847
entropy T*S EENTRO = 0.04380876
eigenvalues EBANDS = -2157.06936856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45258320 eV
energy without entropy = -383.49639197 energy(sigma->0) = -383.46718613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8868215E-02 (-0.6985231E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1489182 magnetization
Broyden mixing:
rms(total) = 0.30290E-02 rms(broyden)= 0.30271E-02
rms(prec ) = 0.37081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
6.6492 2.9058 2.3136 2.0214 1.2381 1.2381 1.0653 1.0653 0.9212 0.9212
0.8424 0.8424 0.4876 0.4876 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21402.06702940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22437609
PAW double counting = 18945.12757533 -18800.65696993
entropy T*S EENTRO = 0.04377493
eigenvalues EBANDS = -2154.88779044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46145142 eV
energy without entropy = -383.50522635 energy(sigma->0) = -383.47604306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3239062E-02 (-0.1274282E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1490437 magnetization
Broyden mixing:
rms(total) = 0.24456E-02 rms(broyden)= 0.24437E-02
rms(prec ) = 0.28785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
6.9530 3.0779 2.2917 2.2917 1.2653 1.2653 1.1660 1.1660 0.9100 0.9100
0.9493 0.9493 0.7687 0.4875 0.4875 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21402.82883440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21935894
PAW double counting = 18943.69524362 -18799.22333897
entropy T*S EENTRO = 0.04366232
eigenvalues EBANDS = -2154.12539398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46469048 eV
energy without entropy = -383.50835280 energy(sigma->0) = -383.47924459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2881217E-02 (-0.2102986E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1489301 magnetization
Broyden mixing:
rms(total) = 0.16486E-02 rms(broyden)= 0.16434E-02
rms(prec ) = 0.19577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
7.2545 3.6038 2.2870 2.2870 1.4501 1.4501 1.1346 1.1346 1.0147 1.0147
0.8629 0.8629 0.9456 0.7938 0.4875 0.4875 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.04094243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21500192
PAW double counting = 18944.73626775 -18800.26443158
entropy T*S EENTRO = 0.04341724
eigenvalues EBANDS = -2153.91149659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46757170 eV
energy without entropy = -383.51098894 energy(sigma->0) = -383.48204411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1637546E-02 (-0.8063844E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1487085 magnetization
Broyden mixing:
rms(total) = 0.10207E-02 rms(broyden)= 0.10198E-02
rms(prec ) = 0.12443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6205
7.6550 3.8096 2.3375 2.3375 1.5107 1.5107 1.1487 1.1487 1.0244 1.0244
0.8901 0.8901 0.3464 0.4875 0.4875 0.8913 0.8913 0.7770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.19749989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21308814
PAW double counting = 18945.75279691 -18801.28158380
entropy T*S EENTRO = 0.04325717
eigenvalues EBANDS = -2153.75387977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46920925 eV
energy without entropy = -383.51246642 energy(sigma->0) = -383.48362830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.7183108E-03 (-0.2832018E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1487501 magnetization
Broyden mixing:
rms(total) = 0.74878E-03 rms(broyden)= 0.74813E-03
rms(prec ) = 0.94876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
7.9095 4.1844 2.4382 2.4382 1.5684 1.5684 1.1642 1.1642 1.0834 1.0834
0.8719 0.8719 0.3464 0.4875 0.4875 1.0841 0.9203 0.9203 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.23544102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21134547
PAW double counting = 18945.45021244 -18800.97874213
entropy T*S EENTRO = 0.04310090
eigenvalues EBANDS = -2153.71501522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46992756 eV
energy without entropy = -383.51302846 energy(sigma->0) = -383.48429452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6461283E-03 (-0.2681325E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1487962 magnetization
Broyden mixing:
rms(total) = 0.67082E-03 rms(broyden)= 0.66861E-03
rms(prec ) = 0.81491E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
8.1941 4.6315 2.5572 2.5572 1.8236 1.8236 1.2362 1.2362 0.8903 0.8903
1.1343 1.0307 1.0307 0.9466 0.9466 0.8790 0.3464 0.4875 0.4875 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.22044212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20992913
PAW double counting = 18945.54478005 -18801.07320026
entropy T*S EENTRO = 0.04289595
eigenvalues EBANDS = -2153.72914842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47057368 eV
energy without entropy = -383.51346964 energy(sigma->0) = -383.48487233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.3034498E-03 (-0.1933477E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1488164 magnetization
Broyden mixing:
rms(total) = 0.73255E-03 rms(broyden)= 0.73165E-03
rms(prec ) = 0.85137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
8.2884 4.7140 2.5937 2.5937 2.0866 2.0866 1.2008 1.2008 1.1035 1.1035
0.9839 0.9839 0.8633 0.8633 0.9727 0.9727 0.3464 0.4875 0.4875 0.7801
0.7801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.20681096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20948449
PAW double counting = 18945.40594664 -18800.93434233
entropy T*S EENTRO = 0.04266789
eigenvalues EBANDS = -2153.74243486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47087713 eV
energy without entropy = -383.51354503 energy(sigma->0) = -383.48509977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.9694432E-04 (-0.9714338E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1487972 magnetization
Broyden mixing:
rms(total) = 0.66141E-03 rms(broyden)= 0.66075E-03
rms(prec ) = 0.78006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6752
8.2751 4.7870 2.5881 2.5881 2.2574 2.2574 1.2377 1.2377 0.9854 0.9854
0.8866 0.8866 1.0338 1.0338 1.0215 1.0215 0.8712 0.8712 0.3464 0.4875
0.4875 0.7083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.20134991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20963001
PAW double counting = 18945.28194680 -18800.81042036
entropy T*S EENTRO = 0.04250734
eigenvalues EBANDS = -2153.74789995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47097408 eV
energy without entropy = -383.51348141 energy(sigma->0) = -383.48514319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4227867E-04 (-0.3947432E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1487929 magnetization
Broyden mixing:
rms(total) = 0.55666E-03 rms(broyden)= 0.55633E-03
rms(prec ) = 0.68447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
8.2430 4.7646 2.5672 2.5672 2.3986 2.3986 1.3076 1.3076 1.0552 1.0552
1.0400 1.0400 0.9786 0.9786 0.9065 0.9065 0.8020 0.8020 0.3464 0.4875
0.4875 0.6425 0.6425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.19207893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20960956
PAW double counting = 18945.21372831 -18800.74222017
entropy T*S EENTRO = 0.04238079
eigenvalues EBANDS = -2153.75704792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47101636 eV
energy without entropy = -383.51339715 energy(sigma->0) = -383.48514329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2337655E-04 (-0.4401303E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1487732 magnetization
Broyden mixing:
rms(total) = 0.49382E-03 rms(broyden)= 0.49362E-03
rms(prec ) = 0.62715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6672
8.2401 4.5777 2.8469 2.8469 2.5592 2.5592 1.4508 1.4508 1.1179 1.1179
1.0483 1.0483 1.1066 1.0333 0.8890 0.8890 0.8561 0.8561 0.3464 0.4875
0.4875 0.7138 0.7412 0.7412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.18459673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20965718
PAW double counting = 18945.15102066 -18800.67954709
entropy T*S EENTRO = 0.04228578
eigenvalues EBANDS = -2153.76447153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47103973 eV
energy without entropy = -383.51332552 energy(sigma->0) = -383.48513499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4463390E-04 (-0.4629109E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1487789 magnetization
Broyden mixing:
rms(total) = 0.58092E-03 rms(broyden)= 0.58011E-03
rms(prec ) = 0.70100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
8.2049 4.3634 4.3634 3.6153 2.5187 2.5187 1.5574 1.5574 1.0615 1.0615
1.0584 1.0584 1.0977 1.0977 1.0225 1.0225 0.8841 0.8841 0.8162 0.8162
0.3464 0.4875 0.4875 0.6933 0.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.16551630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20966824
PAW double counting = 18945.06001335 -18800.58847336
entropy T*S EENTRO = 0.04207748
eigenvalues EBANDS = -2153.78346577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47108437 eV
energy without entropy = -383.51316185 energy(sigma->0) = -383.48511020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4502671E-04 (-0.2118535E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1488030 magnetization
Broyden mixing:
rms(total) = 0.59223E-03 rms(broyden)= 0.59081E-03
rms(prec ) = 0.69004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
8.0940 5.2841 5.2841 3.2030 2.5196 2.5196 1.5263 1.5263 1.0189 1.0189
1.0859 1.0859 0.8852 0.8852 1.0699 1.0699 1.0233 1.0233 0.8539 0.8539
0.3464 0.4875 0.4875 0.7205 0.5120 0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.13185120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20955843
PAW double counting = 18944.87343336 -18800.40183301
entropy T*S EENTRO = 0.04175715
eigenvalues EBANDS = -2153.81680613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47112939 eV
energy without entropy = -383.51288655 energy(sigma->0) = -383.48504844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1857884E-04 (-0.1757491E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1488088 magnetization
Broyden mixing:
rms(total) = 0.47480E-03 rms(broyden)= 0.47352E-03
rms(prec ) = 0.56292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
9.3353 8.5967 5.5702 2.8627 2.4820 2.4290 1.5517 1.5517 0.9851 0.9851
1.0761 1.0761 1.1548 1.1548 1.0019 1.0019 0.8857 0.8857 0.9650 0.9650
0.3464 0.4875 0.4875 0.7647 0.7647 0.6316 0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.11287629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20975589
PAW double counting = 18944.91421612 -18800.44263506
entropy T*S EENTRO = 0.04154587
eigenvalues EBANDS = -2153.83576649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47114797 eV
energy without entropy = -383.51269384 energy(sigma->0) = -383.48499659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5374222E-06 (-0.7468517E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1488088 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.51290640
-Hartree energ DENC = -21403.08057505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20993038
PAW double counting = 18944.90419956 -18800.43266327
entropy T*S EENTRO = 0.04126270
eigenvalues EBANDS = -2153.86791483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47114851 eV
energy without entropy = -383.51241121 energy(sigma->0) = -383.48490274
--------------------------------------------------------------------------------------------------------
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 -57.5996 2 -57.5275 3 -57.9067 4 -57.7008 5 -57.5914
6 -58.0362 7 -93.1702 8 -93.4541 9 -93.3008 10 -93.0185
11 -92.9705 12 -93.2373 13 -93.6001 14 -93.2782 15 -93.0446
16 -93.1496 17 -79.4726 18 -79.9209 19 -80.3915 20 -80.1438
21 -79.5575 22 -79.9129 23 -80.5140 24 -80.2896 25 -72.1868
26 -72.3651 27 -72.5092 28 -72.1396 29 -72.5967 30 -72.4226
31 -41.7059 32 -41.6240 33 -43.5276 34 -41.3400 35 -41.2865
36 -41.3707 37 -41.7104 38 -41.7607 39 -41.6979 40 -44.7374
41 -44.5680 42 -40.0580 43 -39.9596 44 -40.0197 45 -40.0156
46 -39.9235 47 -40.0016 48 -43.0764 49 -43.0918 50 -43.2056
51 -43.2188 52 -41.8289 53 -41.7306 54 -43.6332 55 -41.4868
56 -41.3962 57 -41.4703 58 -41.8172 59 -41.8731 60 -41.8058
61 -44.8222 62 -44.7207 63 -40.0652 64 -39.9980 65 -40.0978
66 -40.0732 67 -40.1262 68 -40.1400 69 -43.3073 70 -43.2874
71 -43.1395 72 -43.1474
E-fermi : -5.3582 XC(G=0): -1.0450 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0725 2.00000
2 -24.9043 2.00000
3 -24.5068 2.00000
4 -24.3999 2.00000
5 -24.2528 2.00000
6 -24.2087 2.00000
7 -23.7265 2.00000
8 -23.6820 2.00000
9 -20.7916 2.00000
10 -20.6947 2.00000
11 -20.5719 2.00000
12 -20.5088 2.00000
13 -19.7873 2.00000
14 -19.7463 2.00000
15 -17.3391 2.00000
16 -17.2397 2.00000
17 -16.8656 2.00000
18 -16.7280 2.00000
19 -16.4360 2.00000
20 -16.3332 2.00000
21 -13.7425 2.00000
22 -13.7351 2.00000
23 -13.4591 2.00000
24 -13.3286 2.00000
25 -13.0043 2.00000
26 -12.9832 2.00000
27 -12.5426 2.00000
28 -12.4142 2.00000
29 -12.4037 2.00000
30 -12.3388 2.00000
31 -11.8223 2.00000
32 -11.7627 2.00000
33 -11.6915 2.00000
34 -11.6187 2.00000
35 -11.5476 2.00000
36 -11.4857 2.00000
37 -10.7112 2.00000
38 -10.6440 2.00000
39 -10.3189 2.00000
40 -10.2774 2.00000
41 -10.0624 2.00000
42 -9.9914 2.00000
43 -9.8884 2.00000
44 -9.8245 2.00000
45 -9.8097 2.00000
46 -9.7957 2.00000
47 -9.7229 2.00000
48 -9.6484 2.00000
49 -9.5201 2.00000
50 -9.4961 2.00000
51 -9.3883 2.00000
52 -9.3416 2.00000
53 -9.2473 2.00000
54 -9.1795 2.00000
55 -9.1527 2.00000
56 -9.1060 2.00000
57 -8.8491 2.00000
58 -8.8147 2.00000
59 -8.7439 2.00000
60 -8.6885 2.00000
61 -8.6403 2.00000
62 -8.4873 2.00000
63 -8.3095 2.00000
64 -8.2634 2.00000
65 -8.2212 2.00000
66 -8.1478 2.00000
67 -8.0306 2.00000
68 -8.0023 2.00000
69 -7.8577 2.00000
70 -7.7827 2.00000
71 -7.7328 2.00000
72 -7.5704 2.00000
73 -7.4836 2.00000
74 -7.4043 2.00000
75 -7.3225 2.00000
76 -7.2631 2.00000
77 -7.2074 2.00000
78 -7.1274 2.00000
79 -7.0645 2.00000
80 -7.0255 2.00000
81 -6.8807 2.00000
82 -6.8369 2.00000
83 -6.7305 2.00000
84 -6.6399 2.00000
85 -6.2704 2.00000
86 -6.2576 2.00000
87 -6.0387 2.00002
88 -6.0243 2.00003
89 -5.7905 2.00917
90 -5.5832 2.06740
91 -5.5411 2.02757
92 -5.4917 1.89582
93 -0.9403 -0.00000
94 -0.7111 -0.00000
95 -0.5531 -0.00000
96 -0.4745 -0.00000
97 -0.2973 -0.00000
98 -0.2742 -0.00000
99 -0.1129 -0.00000
100 -0.0365 -0.00000
101 0.0399 0.00000
102 0.1893 0.00000
103 0.2142 0.00000
104 0.2389 0.00000
105 0.2871 0.00000
106 0.3492 0.00000
107 0.4066 0.00000
108 0.4222 0.00000
109 0.4811 0.00000
110 0.4899 0.00000
111 0.5269 0.00000
112 0.5740 0.00000
113 0.6109 0.00000
114 0.6638 0.00000
115 0.7036 0.00000
116 0.7089 0.00000
117 0.7398 0.00000
118 0.7711 0.00000
119 0.8174 0.00000
120 0.8361 0.00000
121 0.8532 0.00000
122 0.8813 0.00000
123 0.9091 0.00000
124 0.9245 0.00000
125 0.9888 0.00000
126 1.0163 0.00000
127 1.0580 0.00000
128 1.0682 0.00000
129 1.0894 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.439 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.439 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.018 -0.194 -0.116 0.002 -0.030 -0.018
-3.078 1.331 -0.012 0.156 0.085 -0.001 0.017 0.010
0.018 -0.012 1.592 -0.006 0.004 0.136 0.005 -0.006
-0.194 0.156 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.116 0.085 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3082.63444 5607.88951 6375.97667 1062.38550 1073.80197 -931.79309
Hartree 5151.11488 7633.71604 8618.15953 838.94217 911.17076 -889.54188
E(xc) -724.11085 -723.60041 -724.15004 0.66805 0.40344 0.00800
Local -10214.21153-15203.89098-16999.17094 -1858.87324 -1972.04387 1833.99576
n-local -63.27873 -63.64714 -66.52474 0.25685 0.42607 1.21359
augment 10.05663 9.31154 11.93444 -2.13575 -0.58652 -0.50768
Kinetic 2734.28101 2716.97593 2759.22773 -41.67453 -13.31165 -12.99280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7514132 -10.4827617 -11.7846103 -0.4309544 -0.1398102 0.3819077
in kB -1.9139634 -1.8661381 -2.0978928 -0.0767184 -0.0248890 0.0679871
external PRESSURE = -1.9593314 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
-----------------------------------------------------------------------------------------------
0.924E+02 -.170E+02 0.116E+03 -.911E+02 0.168E+02 -.113E+03 -.136E+01 0.171E+00 -.337E+01 0.210E-02 0.749E-03 -.326E-04
-.228E+02 0.127E+03 -.797E+02 0.211E+02 -.124E+03 0.789E+02 0.173E+01 -.247E+01 0.785E+00 0.160E-02 0.802E-03 -.117E-03
-.373E+02 0.381E+01 0.439E+02 0.350E+02 -.202E+01 -.434E+02 0.226E+01 -.174E+01 -.540E+00 0.242E-02 0.108E-02 -.112E-02
-.679E+02 -.658E+01 0.124E+03 0.667E+02 0.508E+01 -.121E+03 0.112E+01 0.150E+01 -.327E+01 0.286E-03 0.190E-02 0.126E-03
0.754E+02 0.495E+02 -.658E+02 -.725E+02 -.495E+02 0.649E+02 -.287E+01 -.500E-01 0.104E+01 0.167E-02 0.839E-03 -.106E-02
0.116E+03 0.918E+02 0.739E+02 -.114E+03 -.916E+02 -.731E+02 -.294E+01 -.209E+00 -.840E+00 0.101E-02 0.664E-03 0.221E-03
0.141E+02 0.210E+02 -.320E+01 -.105E+02 -.211E+02 0.314E+01 -.355E+01 0.178E+00 0.609E-01 0.221E-02 0.832E-03 -.105E-03
0.100E+02 -.272E+02 0.578E+02 -.941E+01 0.239E+02 -.586E+02 -.645E+00 0.338E+01 0.878E+00 0.218E-02 0.467E-03 -.653E-03
0.176E+03 -.127E+03 -.127E+02 -.178E+03 0.129E+03 0.133E+02 0.237E+01 -.203E+01 -.613E+00 0.414E-03 0.129E-02 0.315E-03
0.928E+02 0.762E+02 -.134E+03 -.932E+02 -.771E+02 0.137E+03 0.393E+00 0.867E+00 -.221E+01 -.956E-03 0.640E-03 0.739E-03
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0.115E+02 0.535E+02 0.776E+02 -.139E+02 -.515E+02 -.786E+02 0.246E+01 -.198E+01 0.933E+00 0.160E-03 0.968E-03 0.178E-03
-.234E+03 0.120E+02 -.192E+02 0.237E+03 -.120E+02 0.200E+02 -.330E+01 0.483E-01 -.845E+00 -.149E-02 0.806E-03 -.476E-02
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-.124E+02 -.179E+03 0.192E+02 0.116E+02 0.180E+03 -.199E+02 0.773E+00 -.154E+01 0.608E+00 0.116E-04 -.326E-03 -.893E-02
0.113E+03 -.187E+03 -.278E+03 -.139E+03 0.186E+03 0.306E+03 0.251E+02 0.151E+01 -.286E+02 0.218E-02 0.927E-03 -.391E-03
0.148E+03 -.348E+01 0.472E+02 -.147E+03 -.646E+01 -.582E+02 -.991E+00 0.994E+01 0.110E+02 0.263E-02 0.157E-02 0.561E-03
-.584E+01 -.254E+03 -.163E+03 -.234E+02 0.246E+03 0.180E+03 0.292E+02 0.779E+01 -.172E+02 0.206E-02 0.287E-03 -.952E-03
0.849E+02 -.235E+03 0.243E+03 -.120E+03 0.247E+03 -.250E+03 0.355E+02 -.117E+02 0.711E+01 0.338E-02 0.306E-03 -.665E-03
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0.131E+03 0.635E+02 -.545E+02 -.131E+03 -.651E+02 0.551E+02 -.265E+00 0.155E+01 -.626E+00 0.333E-03 0.558E-03 0.515E-03
0.105E+03 0.133E+03 0.161E+03 -.102E+03 -.148E+03 -.158E+03 -.238E+01 0.153E+02 -.263E+01 0.401E-03 0.544E-03 -.414E-03
0.210E+03 -.305E+02 -.701E+02 -.209E+03 0.209E+02 0.794E+02 -.327E+00 0.962E+01 -.930E+01 -.731E-03 0.466E-03 0.105E-04
-.113E+03 -.982E+02 -.416E+02 0.114E+03 0.990E+02 0.418E+02 -.632E+00 -.849E+00 -.420E-01 -.395E-02 0.234E-03 -.101E-01
-.842E+02 -.131E+03 0.179E+03 0.762E+02 0.145E+03 -.179E+03 0.797E+01 -.137E+02 0.913E-01 -.128E-02 0.190E-02 -.284E-02
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0.209E+02 0.431E+02 0.690E+02 -.211E+02 -.469E+02 -.726E+02 0.119E+00 0.384E+01 0.360E+01 0.527E-03 0.213E-03 -.533E-04
0.660E+02 -.539E+02 0.447E+02 -.696E+02 0.575E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.445E-03 0.205E-03 -.469E-04
-.385E+02 -.851E+02 -.289E+02 0.443E+02 0.905E+02 0.275E+02 -.581E+01 -.539E+01 0.144E+01 0.376E-03 0.144E-03 -.117E-03
0.333E+01 0.721E+02 0.265E+02 -.381E+01 -.762E+02 -.300E+02 0.483E+00 0.404E+01 0.350E+01 0.470E-03 0.132E-03 0.249E-05
0.130E+02 0.440E+02 -.724E+02 -.148E+02 -.458E+02 0.772E+02 0.185E+01 0.179E+01 -.474E+01 0.395E-03 0.113E-03 0.232E-04
-.520E+02 0.155E+02 -.316E+02 0.572E+02 -.145E+02 0.322E+02 -.522E+01 -.102E+01 -.654E+00 0.356E-03 0.143E-03 -.835E-04
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0.272E+01 0.316E+02 0.661E+02 -.293E+01 -.345E+02 -.705E+02 0.172E+00 0.298E+01 0.441E+01 0.659E-03 0.386E-03 -.532E-04
-.566E+01 0.320E+02 -.431E+02 0.581E+01 -.354E+02 0.473E+02 -.202E+00 0.340E+01 -.424E+01 0.467E-03 0.285E-03 -.370E-03
-.719E+02 -.919E+02 -.363E+02 0.782E+02 0.970E+02 0.378E+02 -.637E+01 -.509E+01 -.151E+01 0.304E-03 -.314E-04 -.273E-03
-.718E+02 -.487E+02 0.718E+02 0.789E+02 0.504E+02 -.756E+02 -.714E+01 -.165E+01 0.387E+01 0.639E-03 -.151E-04 -.284E-04
0.302E+02 -.470E+02 -.379E+02 -.305E+02 0.489E+02 0.403E+02 0.310E+00 -.192E+01 -.241E+01 0.142E-03 0.190E-03 0.710E-04
0.523E+02 -.356E+02 0.375E+02 -.539E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 0.362E-04 0.278E-03 -.137E-04
0.327E+02 0.507E+02 -.233E+02 -.335E+02 -.536E+02 0.236E+02 0.820E+00 0.299E+01 -.285E+00 -.657E-04 -.126E-04 0.121E-03
0.257E+01 -.329E+01 -.555E+02 -.113E+01 0.428E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.535E-04 0.784E-04 0.127E-03
-.180E+02 0.495E+02 -.140E+02 0.208E+02 -.504E+02 0.148E+02 -.284E+01 0.908E+00 -.779E+00 0.387E-03 -.626E-04 0.191E-03
0.398E+02 0.565E+02 -.510E+01 -.419E+02 -.587E+02 0.572E+01 0.205E+01 0.225E+01 -.627E+00 -.795E-04 -.165E-03 0.169E-03
-.346E+02 -.108E+02 0.612E+02 0.403E+02 0.141E+02 -.642E+02 -.565E+01 -.330E+01 0.299E+01 0.616E-03 0.310E-03 -.341E-03
0.838E+02 0.127E+01 0.624E+02 -.898E+02 0.132E+00 -.660E+02 0.602E+01 -.140E+01 0.364E+01 -.424E-03 0.133E-03 -.396E-03
0.338E+02 -.777E+02 -.371E+02 -.339E+02 0.844E+02 0.397E+02 0.706E-01 -.674E+01 -.262E+01 -.105E-03 -.315E-03 -.113E-03
0.838E+02 0.413E+01 0.468E+02 -.886E+02 -.502E+01 -.521E+02 0.487E+01 0.886E+00 0.523E+01 0.155E-03 0.128E-03 0.387E-03
0.186E+02 -.344E+02 0.680E+02 -.213E+02 0.375E+02 -.713E+02 0.273E+01 -.306E+01 0.329E+01 0.270E-03 0.538E-03 0.111E-03
-.834E+02 -.462E+01 0.440E+02 0.885E+02 0.513E+01 -.454E+02 -.507E+01 -.514E+00 0.143E+01 -.118E-03 0.550E-03 0.341E-04
-.320E+02 0.101E+03 -.196E+02 0.318E+02 -.109E+03 0.176E+02 0.260E+00 0.781E+01 0.200E+01 -.739E-04 0.128E-03 -.196E-03
0.366E+02 -.149E+02 0.301E+02 -.395E+02 0.181E+02 -.334E+02 0.287E+01 -.330E+01 0.327E+01 0.518E-03 0.284E-03 -.232E-03
0.116E+02 -.791E+01 -.750E+02 -.118E+02 0.996E+01 0.798E+02 0.193E+00 -.208E+01 -.492E+01 0.311E-03 0.112E-03 -.341E-03
0.440E+02 0.628E+02 -.201E+02 -.465E+02 -.676E+02 0.203E+02 0.250E+01 0.474E+01 -.237E+00 0.376E-03 0.155E-03 -.151E-03
0.371E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.339E+00 0.243E-03 0.311E-03 0.488E-04
0.359E+02 -.722E+01 0.681E+02 -.373E+02 0.955E+01 -.727E+02 0.142E+01 -.234E+01 0.460E+01 0.291E-03 0.671E-04 0.256E-03
0.577E+02 0.386E+01 -.235E+02 -.607E+02 -.164E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.434E-03 0.405E-04 -.164E-03
-.218E+02 0.127E+03 -.137E+02 0.226E+02 -.135E+03 0.136E+02 -.771E+00 0.825E+01 0.891E-01 0.807E-05 0.256E-03 -.548E-06
0.159E+02 0.302E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.318E+01 0.809E+00 0.762E+01 0.770E-04 0.150E-03 0.191E-03
-.572E+02 0.215E+02 -.399E+02 0.585E+02 -.227E+02 0.424E+02 -.136E+01 0.126E+01 -.249E+01 -.533E-03 -.254E-03 -.904E-03
-.697E+02 0.195E+01 0.335E+02 0.717E+02 -.197E+01 -.358E+02 -.197E+01 0.185E-01 0.237E+01 -.833E-03 0.625E-03 -.892E-03
0.112E+02 -.516E+02 -.264E+02 -.129E+02 0.541E+02 0.267E+02 0.168E+01 -.254E+01 -.266E+00 -.990E-03 0.149E-03 -.109E-02
0.114E+01 0.139E+02 -.521E+02 -.216E+01 -.161E+02 0.540E+02 0.103E+01 0.218E+01 -.194E+01 -.887E-03 -.545E-03 -.506E-03
0.250E+02 -.349E+02 0.142E+01 -.280E+02 0.349E+02 -.118E+01 0.299E+01 0.166E-01 -.240E+00 0.902E-03 -.153E-04 -.136E-02
-.230E+02 -.647E+02 0.668E+00 0.240E+02 0.676E+02 -.129E+00 -.103E+01 -.286E+01 -.547E+00 -.509E-03 -.721E-03 -.166E-02
0.189E+02 0.330E+02 0.657E+02 -.224E+02 -.385E+02 -.689E+02 0.353E+01 0.541E+01 0.319E+01 0.130E-02 0.225E-02 0.901E-03
-.897E+02 -.247E+02 0.530E+02 0.964E+02 0.253E+02 -.556E+02 -.671E+01 -.569E+00 0.258E+01 -.280E-02 -.839E-04 0.583E-03
-.786E+02 0.415E+02 -.381E+02 0.831E+02 -.467E+02 0.401E+02 -.451E+01 0.520E+01 -.201E+01 0.854E-03 -.160E-02 0.751E-06
-.675E+02 -.728E+02 0.135E+02 0.710E+02 0.784E+02 -.162E+02 -.357E+01 -.555E+01 0.276E+01 0.525E-03 0.143E-02 -.154E-02
-----------------------------------------------------------------------------------------------
-.429E+02 0.223E+02 0.924E+02 0.426E-13 -.568E-13 0.171E-12 0.429E+02 -.223E+02 -.924E+02 0.154E-01 0.286E-01 -.528E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69934 10.81258 6.34053 -0.010520 -0.005873 0.003230
11.07723 8.63309 8.53724 -0.007987 -0.003068 -0.000149
13.82556 10.50661 6.18397 -0.028278 0.045459 -0.051800
17.55989 6.84108 4.63777 -0.004116 -0.004659 0.001098
15.64048 7.68362 6.94047 0.067205 -0.080090 0.106546
15.25432 4.84711 4.01437 -0.000973 -0.009334 0.002899
10.12696 10.15198 8.00622 0.033676 0.012427 0.002327
12.35519 11.65619 6.27719 -0.032593 0.047287 -0.001967
6.96942 9.82445 8.34651 0.024941 0.010553 -0.010661
5.29998 8.16375 10.19539 -0.000407 -0.004970 0.010536
6.84897 6.85051 7.85847 0.005652 -0.011794 -0.000424
17.41572 7.51051 6.39305 0.048284 0.038003 -0.011213
17.08111 5.05910 4.36888 0.004438 0.013249 -0.001008
19.40828 9.90911 6.89819 -0.005412 0.016492 -0.041142
19.13707 12.08458 8.96131 -0.102288 -0.045352 -0.115288
18.22575 12.60440 6.11874 -0.004072 -0.020609 -0.127359
10.22532 11.35781 9.13516 -0.004513 -0.009233 -0.002793
8.54096 9.71295 7.88708 -0.070426 -0.003866 0.006234
12.40444 12.54277 7.70402 0.000954 0.003112 0.011641
12.36572 12.67280 4.96067 -0.011596 0.024426 -0.021055
18.27569 6.53077 7.41253 0.021121 -0.013980 0.009718
18.09627 9.01394 6.46736 -0.037289 -0.055690 -0.004720
17.53982 4.28651 5.78292 0.002570 -0.003379 -0.001021
17.97296 4.31912 3.17074 -0.002574 -0.001374 -0.008991
6.38111 8.25042 8.81786 -0.001468 -0.005954 0.002177
6.88558 7.09777 6.15456 -0.004526 0.008955 -0.001415
3.87456 9.13024 10.08800 -0.001247 -0.001784 -0.002302
18.94096 11.53126 7.29860 0.046635 -0.024571 0.156732
18.55726 12.22227 4.46617 -0.047571 0.032995 0.148722
20.71874 12.47809 9.50055 0.163650 0.046875 0.039627
10.68559 10.00372 5.58993 0.002219 0.003805 0.003667
9.95111 11.55568 6.01048 -0.002671 -0.005514 0.000761
10.93875 12.00056 8.93940 0.004098 0.002675 -0.002904
10.97731 7.81304 7.80974 0.000350 -0.000704 0.003296
10.69675 8.27187 9.50474 0.002182 -0.002265 0.000280
12.14837 8.85252 8.66157 0.005879 -0.000296 0.000128
14.78162 11.05581 6.17220 -0.022084 0.009414 0.009014
13.78479 9.89164 5.26891 -0.030093 0.056548 0.042453
13.85560 9.82265 7.04402 -0.058206 0.080984 -0.006242
13.16186 13.12940 7.85832 -0.005762 -0.000417 -0.003370
13.21620 12.84891 4.52936 -0.001690 0.004244 0.004994
6.79688 10.73784 9.51648 0.000482 -0.000983 -0.002094
6.20476 10.35587 7.18075 -0.000155 0.001199 -0.004101
4.91318 6.72934 10.31761 0.004231 0.005621 0.001655
5.99099 8.65023 11.42411 0.003259 0.003127 -0.000737
8.22687 6.41638 8.23236 -0.004779 0.001162 -0.003425
5.85507 5.78186 8.16298 0.001786 0.003412 -0.000140
7.67858 7.57760 5.73550 0.002767 0.001408 -0.002086
6.03136 7.31093 5.64454 -0.003584 0.002343 -0.001287
3.86883 10.08188 10.44450 0.002339 0.010151 0.001937
3.19449 9.01128 9.34134 0.002067 -0.001303 0.002737
16.97730 7.47609 3.94828 0.000981 0.000335 -0.000590
18.61961 6.94360 4.34371 0.001351 0.000297 0.000867
18.22877 5.58799 7.15041 0.003228 -0.000106 0.000690
15.06921 8.34089 6.27482 0.050099 -0.065117 -0.038984
15.60246 8.11559 7.95450 0.010111 -0.031049 -0.054392
15.13562 6.70729 6.97769 0.004118 -0.049190 0.005424
14.97422 3.78478 3.94459 0.006169 0.003713 0.003307
14.97722 5.33038 3.06384 -0.003167 -0.002270 -0.000689
14.64160 5.30527 4.80536 0.001200 -0.004872 0.004782
17.61965 3.31946 5.74927 0.006922 0.005707 -0.001412
17.57654 4.23884 2.28969 0.006289 0.000802 0.008434
20.06795 9.33365 8.10684 0.007802 0.001072 0.015323
20.35958 9.90143 5.74760 -0.000660 -0.002860 0.003873
18.31157 13.32738 9.05969 0.008487 -0.020807 -0.010060
18.64607 11.02378 9.88783 0.005927 0.010045 -0.033792
16.73429 12.58639 6.23338 -0.025140 0.010810 -0.004807
18.73425 13.97994 6.39086 0.001875 0.018113 -0.009096
18.06778 11.44829 4.02397 -0.010386 -0.017893 -0.026031
19.50726 12.28993 4.10984 0.039211 -0.007586 -0.024941
21.36145 11.73626 9.77087 -0.025007 0.015676 -0.004506
21.22894 13.26092 9.09490 -0.033316 -0.033683 0.023883
-----------------------------------------------------------------------------------
total drift: -0.001044 0.045835 0.000196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4711485103 eV
energy without entropy= -383.5124112122 energy(sigma->0) = -383.48490274
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.195
4 0.672 1.491 0.013 2.176
5 0.673 1.508 0.017 2.199
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.335 1.960
8 0.672 0.961 0.318 1.951
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.896
16 0.679 0.979 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.234 0.014 3.211
30 0.963 2.238 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508457. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 303.875
User time (sec): 298.988
System time (sec): 4.886
Elapsed time (sec): 303.997
Maximum memory used (kb): 2924804.
Average memory used (kb): N/A
Minor page faults: 269615
Major page faults: 0
Voluntary context switches: 3361