iterations/neb0_image05_iter16_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 01:22:18
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- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 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 0.522 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
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 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 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- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 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 0.330- 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 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 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 0.456 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 1.72
30 0.691 0.624 0.634- 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 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.462 0.492 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 0.432 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 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 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 0.503 0.416 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 1.49
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 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)
0.356639380 0.540566380 0.422725830
0.369263230 0.431572960 0.569159900
0.460710260 0.525741200 0.412068620
0.585308880 0.342138550 0.309180510
0.521572650 0.383662590 0.463023710
0.508459100 0.242416000 0.267643080
0.337579480 0.507519250 0.533758560
0.411697240 0.583078680 0.418397420
0.232312900 0.491164250 0.556420000
0.176696720 0.408121620 0.679733730
0.228331720 0.342433970 0.523886770
0.580667630 0.375492940 0.426231830
0.569357670 0.253055000 0.291245480
0.646892320 0.495481430 0.459796800
0.637874860 0.604255340 0.597254050
0.607472720 0.630233440 0.407854870
0.340879560 0.567806240 0.609001770
0.284688690 0.485607210 0.525800100
0.413482840 0.627104280 0.513730190
0.412117820 0.633810850 0.330499610
0.609311310 0.326553940 0.494216950
0.603143540 0.450720430 0.431121770
0.584645060 0.214414350 0.385498990
0.599073850 0.216039160 0.211382240
0.212731690 0.412429870 0.587878060
0.229533070 0.354881250 0.410306750
0.129184880 0.456460010 0.672564650
0.631377530 0.576546380 0.486870200
0.618589770 0.610993390 0.298034180
0.690642060 0.624052530 0.633621710
0.356229520 0.500132970 0.372689250
0.331688110 0.577669440 0.400707020
0.364651130 0.599952130 0.595953260
0.365936260 0.390564440 0.520677630
0.356593110 0.413502680 0.633666240
0.404978270 0.442541590 0.577436990
0.492651290 0.552863080 0.411552190
0.459336850 0.494852970 0.351421050
0.461534730 0.491750020 0.469535220
0.438742640 0.656425890 0.523874460
0.440564690 0.642416810 0.302005750
0.226589060 0.536822070 0.634421990
0.206843600 0.517738380 0.478672310
0.163817040 0.336411520 0.687880150
0.199748680 0.432468700 0.761625180
0.274252900 0.320740150 0.548796110
0.195199580 0.289025300 0.544205390
0.255985220 0.378815380 0.382349000
0.201052390 0.365499000 0.376292630
0.129001150 0.504060310 0.696297940
0.106518390 0.450481380 0.622781880
0.565887560 0.373880550 0.263211540
0.620626510 0.347249970 0.289573800
0.607618790 0.279437040 0.476691670
0.502663850 0.416388180 0.418112240
0.520106790 0.405695010 0.530178290
0.504554110 0.334978540 0.465309920
0.499143980 0.189300220 0.263005560
0.499194980 0.266561660 0.204268680
0.488033570 0.265289750 0.320402920
0.587335430 0.166067540 0.383256470
0.585871590 0.212015980 0.152647210
0.668915150 0.466775700 0.540454620
0.678616260 0.495146920 0.383129960
0.610367710 0.666324290 0.603849690
0.621514480 0.551290030 0.658907680
0.557718830 0.629448260 0.415483570
0.624441410 0.699095550 0.425908950
0.602223550 0.572558410 0.268196450
0.650157690 0.614539710 0.273970200
0.712059260 0.586817580 0.651425110
0.707627420 0.663177750 0.606351810
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)
0.35663938 0.54056638 0.42272583
0.36926323 0.43157296 0.56915990
0.46071026 0.52574120 0.41206862
0.58530888 0.34213855 0.30918051
0.52157265 0.38366259 0.46302371
0.50845910 0.24241600 0.26764308
0.33757948 0.50751925 0.53375856
0.41169724 0.58307868 0.41839742
0.23231290 0.49116425 0.55642000
0.17669672 0.40812162 0.67973373
0.22833172 0.34243397 0.52388677
0.58066763 0.37549294 0.42623183
0.56935767 0.25305500 0.29124548
0.64689232 0.49548143 0.45979680
0.63787486 0.60425534 0.59725405
0.60747272 0.63023344 0.40785487
0.34087956 0.56780624 0.60900177
0.28468869 0.48560721 0.52580010
0.41348284 0.62710428 0.51373019
0.41211782 0.63381085 0.33049961
0.60931131 0.32655394 0.49421695
0.60314354 0.45072043 0.43112177
0.58464506 0.21441435 0.38549899
0.59907385 0.21603916 0.21138224
0.21273169 0.41242987 0.58787806
0.22953307 0.35488125 0.41030675
0.12918488 0.45646001 0.67256465
0.63137753 0.57654638 0.48687020
0.61858977 0.61099339 0.29803418
0.69064206 0.62405253 0.63362171
0.35622952 0.50013297 0.37268925
0.33168811 0.57766944 0.40070702
0.36465113 0.59995213 0.59595326
0.36593626 0.39056444 0.52067763
0.35659311 0.41350268 0.63366624
0.40497827 0.44254159 0.57743699
0.49265129 0.55286308 0.41155219
0.45933685 0.49485297 0.35142105
0.46153473 0.49175002 0.46953522
0.43874264 0.65642589 0.52387446
0.44056469 0.64241681 0.30200575
0.22658906 0.53682207 0.63442199
0.20684360 0.51773838 0.47867231
0.16381704 0.33641152 0.68788015
0.19974868 0.43246870 0.76162518
0.27425290 0.32074015 0.54879611
0.19519958 0.28902530 0.54420539
0.25598522 0.37881538 0.38234900
0.20105239 0.36549900 0.37629263
0.12900115 0.50406031 0.69629794
0.10651839 0.45048138 0.62278188
0.56588756 0.37388055 0.26321154
0.62062651 0.34724997 0.28957380
0.60761879 0.27943704 0.47669167
0.50266385 0.41638818 0.41811224
0.52010679 0.40569501 0.53017829
0.50455411 0.33497854 0.46530992
0.49914398 0.18930022 0.26300556
0.49919498 0.26656166 0.20426868
0.48803357 0.26528975 0.32040292
0.58733543 0.16606754 0.38325647
0.58587159 0.21201598 0.15264721
0.66891515 0.46677570 0.54045462
0.67861626 0.49514692 0.38312996
0.61036771 0.66632429 0.60384969
0.62151448 0.55129003 0.65890768
0.55771883 0.62944826 0.41548357
0.62444141 0.69909555 0.42590895
0.60222355 0.57255841 0.26819645
0.65015769 0.61453971 0.27397020
0.71205926 0.58681758 0.65142511
0.70762742 0.66317775 0.60635181
position of ions in cartesian coordinates (Angst):
10.69918140 10.81132760 6.34088745
11.07789690 8.63145920 8.53739850
13.82130780 10.51482400 6.18102930
17.55926640 6.84277100 4.63770765
15.64717950 7.67325180 6.94535565
15.25377300 4.84832000 4.01464620
10.12738440 10.15038500 8.00637840
12.35091720 11.66157360 6.27596130
6.96938700 9.82328500 8.34630000
5.30090160 8.16243240 10.19600595
6.84995160 6.84867940 7.85830155
17.42002890 7.50985880 6.39347745
17.08073010 5.06110000 4.36868220
19.40676960 9.90962860 6.89695200
19.13624580 12.08510680 8.95881075
18.22418160 12.60466880 6.11782305
10.22638680 11.35612480 9.13502655
8.54066070 9.71214420 7.88700150
12.40448520 12.54208560 7.70595285
12.36353460 12.67621700 4.95749415
18.27933930 6.53107880 7.41325425
18.09430620 9.01440860 6.46682655
17.53935180 4.28828700 5.78248485
17.97221550 4.32078320 3.17073360
6.38195070 8.24859740 8.81817090
6.88599210 7.09762500 6.15460125
3.87554640 9.12920020 10.08846975
18.94132590 11.53092760 7.30305300
18.55769310 12.21986780 4.47051270
20.71926180 12.48105060 9.50432565
10.68688560 10.00265940 5.59033875
9.95064330 11.55338880 6.01060530
10.93953390 11.99904260 8.93929890
10.97808780 7.81128880 7.81016445
10.69779330 8.27005360 9.50499360
12.14934810 8.85083180 8.66155485
14.77953870 11.05726160 6.17328285
13.78010550 9.89705940 5.27131575
13.84604190 9.83500040 7.04302830
13.16227920 13.12851780 7.85811690
13.21694070 12.84833620 4.53008625
6.79767180 10.73644140 9.51632985
6.20530800 10.35476760 7.18008465
4.91451120 6.72823040 10.31820225
5.99246040 8.64937400 11.42437770
8.22758700 6.41480300 8.23194165
5.85598740 5.78050600 8.16308085
7.67955660 7.57630760 5.73523500
6.03157170 7.30998000 5.64438945
3.87003450 10.08120620 10.44446910
3.19555170 9.00962760 9.34172820
16.97662680 7.47761100 3.94817310
18.61879530 6.94499940 4.34360700
18.22856370 5.58874080 7.15037505
15.07991550 8.32776360 6.27168360
15.60320370 8.11390020 7.95267435
15.13662330 6.69957080 6.97964880
14.97431940 3.78600440 3.94508340
14.97584940 5.33123320 3.06403020
14.64100710 5.30579500 4.80604380
17.62006290 3.32135080 5.74884705
17.57614770 4.24031960 2.28970815
20.06745450 9.33551400 8.10681930
20.35848780 9.90293840 5.74694940
18.31103130 13.32648580 9.05774535
18.64543440 11.02580060 9.88361520
16.73156490 12.58896520 6.23225355
18.73324230 13.98191100 6.38863425
18.06670650 11.45116820 4.02294675
19.50473070 12.29079420 4.10955300
21.36177780 11.73635160 9.77137665
21.22882260 13.26355500 9.09527715
--------------------------------------------------------------------------------------------------------
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 2384
Maximum index for augmentation-charges 4246 (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) : 0.1619709E+04 (-0.4228434E+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 = 15066.87729755
-Hartree energ DENC = -20584.27398644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86181212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00972784
eigenvalues EBANDS = -932.61555868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.70924457 eV
energy without entropy = 1619.69951673 energy(sigma->0) = 1619.70600196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319570E+04 (-0.1241582E+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 = 15066.87729755
-Hartree energ DENC = -20584.27398644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86181212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04017763
eigenvalues EBANDS = -2252.21581524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.13943781 eV
energy without entropy = 300.09926018 energy(sigma->0) = 300.12604527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6585296E+03 (-0.6550004E+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 = 15066.87729755
-Hartree energ DENC = -20584.27398644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86181212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01622766
eigenvalues EBANDS = -2910.72149364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.39019056 eV
energy without entropy = -358.40641822 energy(sigma->0) = -358.39559978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7497630E+02 (-0.7469933E+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 = 15066.87729755
-Hartree energ DENC = -20584.27398644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86181212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036967
eigenvalues EBANDS = -2985.71193094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36648585 eV
energy without entropy = -433.39685552 energy(sigma->0) = -433.37660908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1664855E+01 (-0.1662158E+01)
number of electron 183.9999950 magnetization
augmentation part 8.2912975 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44253E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -20584.27398644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86181212
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03057106
eigenvalues EBANDS = -2987.37698781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03134133 eV
energy without entropy = -435.06191239 energy(sigma->0) = -435.04153168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4602100E+02 (-0.1496871E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3980938 magnetization
Broyden mixing:
rms(total) = 0.20845E+01 rms(broyden)= 0.20837E+01
rms(prec ) = 0.21224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21010.52449199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18302438
PAW double counting = 10130.86777520 -9985.38334531
entropy T*S EENTRO = 0.04302695
eigenvalues EBANDS = -2535.31533578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01034340 eV
energy without entropy = -389.05337036 energy(sigma->0) = -389.02468572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495058E+01 (-0.1272920E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1018289 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= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21151.21775350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41702503
PAW double counting = 15052.16439515 -14907.40337123
entropy T*S EENTRO = 0.04459300
eigenvalues EBANDS = -2398.63917676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51528517 eV
energy without entropy = -385.55987816 energy(sigma->0) = -385.53014950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1422018E+01 (-0.2701442E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1990946 magnetization
Broyden mixing:
rms(total) = 0.43407E+00 rms(broyden)= 0.43398E+00
rms(prec ) = 0.45272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
2.2475 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21221.16418991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36899526
PAW double counting = 17271.56083550 -17127.00930475
entropy T*S EENTRO = 0.02643777
eigenvalues EBANDS = -2330.99504422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09326722 eV
energy without entropy = -384.11970499 energy(sigma->0) = -384.10207981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5532183E+00 (-0.9176934E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1706730 magnetization
Broyden mixing:
rms(total) = 0.11399E+00 rms(broyden)= 0.11380E+00
rms(prec ) = 0.13394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
2.3030 1.1110 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21300.55036944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48386929
PAW double counting = 18927.14460967 -18782.89177784
entropy T*S EENTRO = 0.02341735
eigenvalues EBANDS = -2254.86880107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54004890 eV
energy without entropy = -383.56346625 energy(sigma->0) = -383.54785468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6901405E-01 (-0.2504266E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1601945 magnetization
Broyden mixing:
rms(total) = 0.87079E-01 rms(broyden)= 0.86852E-01
rms(prec ) = 0.10284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
2.2541 1.3424 1.0212 1.0212 0.5731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21319.59930617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07403834
PAW double counting = 19035.86662753 -18891.58710799
entropy T*S EENTRO = 0.04124458
eigenvalues EBANDS = -2236.38553429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47103485 eV
energy without entropy = -383.51227943 energy(sigma->0) = -383.48478305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2551653E-01 (-0.4264698E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1563173 magnetization
Broyden mixing:
rms(total) = 0.59155E-01 rms(broyden)= 0.59037E-01
rms(prec ) = 0.74745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
2.0169 2.0169 1.1590 1.1590 0.9355 0.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21331.18054130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29813080
PAW double counting = 19023.87992503 -18879.55286178
entropy T*S EENTRO = 0.04111076
eigenvalues EBANDS = -2225.05028497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44551832 eV
energy without entropy = -383.48662908 energy(sigma->0) = -383.45922191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1617455E-01 (-0.1183083E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1565847 magnetization
Broyden mixing:
rms(total) = 0.45751E-01 rms(broyden)= 0.45623E-01
rms(prec ) = 0.57470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.2411 2.2411 1.1944 1.1944 1.0493 0.7267 0.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21350.32751428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65193804
PAW double counting = 19009.10013373 -18864.70175841
entropy T*S EENTRO = 0.04001805
eigenvalues EBANDS = -2206.31116405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42934377 eV
energy without entropy = -383.46936183 energy(sigma->0) = -383.44268312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8555343E-02 (-0.1509556E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1546924 magnetization
Broyden mixing:
rms(total) = 0.41830E-01 rms(broyden)= 0.41793E-01
rms(prec ) = 0.51304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.6410 2.6410 1.0789 1.0789 0.9301 0.9301 0.7076 0.5055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21362.80718097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88948621
PAW double counting = 19010.76505950 -18866.34240025
entropy T*S EENTRO = 0.04250846
eigenvalues EBANDS = -2194.08726453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42078843 eV
energy without entropy = -383.46329690 energy(sigma->0) = -383.43495792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7025735E-03 (-0.6500972E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1521062 magnetization
Broyden mixing:
rms(total) = 0.48548E-01 rms(broyden)= 0.48350E-01
rms(prec ) = 0.55298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
2.8703 2.6758 1.0728 1.0728 1.0850 1.0850 0.9316 0.4598 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21374.32095866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05420574
PAW double counting = 18983.12319277 -18838.67376448
entropy T*S EENTRO = 0.04083089
eigenvalues EBANDS = -2182.76400039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42149100 eV
energy without entropy = -383.46232189 energy(sigma->0) = -383.43510130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4053060E-02 (-0.2946060E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1495394 magnetization
Broyden mixing:
rms(total) = 0.40794E-01 rms(broyden)= 0.40596E-01
rms(prec ) = 0.46896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
3.1107 2.5878 1.0978 1.0978 1.0694 1.0694 0.8917 0.5257 0.5257 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21380.75941555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13099892
PAW double counting = 18970.56715314 -18826.11045489
entropy T*S EENTRO = 0.03899400
eigenvalues EBANDS = -2176.41182282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42554406 eV
energy without entropy = -383.46453806 energy(sigma->0) = -383.43854206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3832374E-02 (-0.4720050E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1505443 magnetization
Broyden mixing:
rms(total) = 0.15242E-01 rms(broyden)= 0.15008E-01
rms(prec ) = 0.19925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
3.2129 2.4973 1.0660 1.0660 1.1700 1.1700 0.9730 0.9730 0.4835 0.4835
0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21384.30972196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16269192
PAW double counting = 18963.10818061 -18818.64747423
entropy T*S EENTRO = 0.04052537
eigenvalues EBANDS = -2172.90258129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42937644 eV
energy without entropy = -383.46990181 energy(sigma->0) = -383.44288489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7653099E-02 (-0.1792917E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1504993 magnetization
Broyden mixing:
rms(total) = 0.97896E-02 rms(broyden)= 0.97817E-02
rms(prec ) = 0.14394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
4.0379 2.5017 1.8989 0.9756 0.9756 1.1569 1.0556 1.0556 0.9482 0.4940
0.4940 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21387.94892960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19656988
PAW double counting = 18965.81616392 -18821.35642802
entropy T*S EENTRO = 0.04007322
eigenvalues EBANDS = -2169.30348208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43702954 eV
energy without entropy = -383.47710276 energy(sigma->0) = -383.45038728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1279293E-01 (-0.3110924E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1502841 magnetization
Broyden mixing:
rms(total) = 0.94498E-02 rms(broyden)= 0.94419E-02
rms(prec ) = 0.11461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3944
4.8336 2.5252 2.2993 1.0066 1.0066 1.1932 1.0953 1.0953 0.9703 0.8319
0.4883 0.4883 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21396.16477882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25201752
PAW double counting = 18952.58681143 -18808.12130322
entropy T*S EENTRO = 0.03976822
eigenvalues EBANDS = -2161.16134073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44982247 eV
energy without entropy = -383.48959069 energy(sigma->0) = -383.46307854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7804379E-02 (-0.1746551E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1497269 magnetization
Broyden mixing:
rms(total) = 0.76855E-02 rms(broyden)= 0.76649E-02
rms(prec ) = 0.91140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
5.4365 2.5032 2.4210 1.2742 1.1989 1.1989 0.9858 0.9858 0.9608 0.9608
0.8130 0.4879 0.4879 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21399.67708216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27074534
PAW double counting = 18950.92193368 -18806.45699766
entropy T*S EENTRO = 0.03930952
eigenvalues EBANDS = -2157.67453869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45762685 eV
energy without entropy = -383.49693636 energy(sigma->0) = -383.47073002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7563702E-02 (-0.6127621E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1497388 magnetization
Broyden mixing:
rms(total) = 0.45357E-02 rms(broyden)= 0.45259E-02
rms(prec ) = 0.53183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
6.1953 2.8348 2.5470 1.5363 1.5363 0.9476 0.9476 1.0317 1.0317 0.9820
0.8752 0.8752 0.4879 0.4879 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21401.29986539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26645068
PAW double counting = 18953.49205611 -18809.02663822
entropy T*S EENTRO = 0.03951072
eigenvalues EBANDS = -2156.05570759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46519055 eV
energy without entropy = -383.50470127 energy(sigma->0) = -383.47836079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5506030E-02 (-0.3682217E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1497178 magnetization
Broyden mixing:
rms(total) = 0.22080E-02 rms(broyden)= 0.21897E-02
rms(prec ) = 0.27272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
6.8143 3.0033 2.4074 1.5347 1.5347 1.3343 0.9849 0.9849 1.0547 1.0547
0.9027 0.9027 0.8099 0.4879 0.4879 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.30277703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26220407
PAW double counting = 18958.22540866 -18813.75981482
entropy T*S EENTRO = 0.03958429
eigenvalues EBANDS = -2155.05430488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47069658 eV
energy without entropy = -383.51028087 energy(sigma->0) = -383.48389134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2529670E-02 (-0.1539416E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1499420 magnetization
Broyden mixing:
rms(total) = 0.22405E-02 rms(broyden)= 0.22377E-02
rms(prec ) = 0.25852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
7.2400 3.4137 2.4425 1.9280 1.9280 0.9526 0.9526 1.2209 1.2209 0.9654
0.9654 1.0155 0.9025 0.8028 0.4878 0.4878 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.53943636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25544279
PAW double counting = 18958.38001617 -18813.91332216
entropy T*S EENTRO = 0.03951255
eigenvalues EBANDS = -2154.81444238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47322625 eV
energy without entropy = -383.51273880 energy(sigma->0) = -383.48639710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2791476E-02 (-0.1494947E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1497828 magnetization
Broyden mixing:
rms(total) = 0.18084E-02 rms(broyden)= 0.18080E-02
rms(prec ) = 0.19979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
7.7559 3.9791 2.3888 2.3888 1.4408 1.4408 0.9744 0.9744 1.1306 1.1306
1.0141 1.0141 0.8819 0.8819 0.7919 0.4879 0.4879 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.72582522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25132260
PAW double counting = 18960.99613312 -18816.52939606
entropy T*S EENTRO = 0.03950169
eigenvalues EBANDS = -2154.62675700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47601772 eV
energy without entropy = -383.51551941 energy(sigma->0) = -383.48918495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7906543E-03 (-0.4332277E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1497332 magnetization
Broyden mixing:
rms(total) = 0.13152E-02 rms(broyden)= 0.13129E-02
rms(prec ) = 0.14622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6428
7.9246 4.1578 2.4347 2.4347 1.5084 1.5084 0.9677 0.9677 1.1655 1.1655
1.0060 1.0060 1.0109 1.0109 0.8464 0.8277 0.4879 0.4879 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.77732665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24887969
PAW double counting = 18960.62230850 -18816.15551416
entropy T*S EENTRO = 0.03957422
eigenvalues EBANDS = -2154.57373313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47680838 eV
energy without entropy = -383.51638260 energy(sigma->0) = -383.48999978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4153403E-03 (-0.1538086E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1497217 magnetization
Broyden mixing:
rms(total) = 0.63013E-03 rms(broyden)= 0.62860E-03
rms(prec ) = 0.74246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6868
8.0847 4.7037 2.4953 2.4953 1.7772 1.7772 1.2337 1.2337 0.9669 0.9669
1.2087 0.9946 0.9946 0.9271 0.9271 0.9134 0.7658 0.4879 0.4879 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.78877538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24804582
PAW double counting = 18959.63006247 -18815.16340630
entropy T*S EENTRO = 0.03955845
eigenvalues EBANDS = -2154.56171192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47722372 eV
energy without entropy = -383.51678216 energy(sigma->0) = -383.49040987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3499214E-03 (-0.1605025E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1496728 magnetization
Broyden mixing:
rms(total) = 0.45919E-03 rms(broyden)= 0.45823E-03
rms(prec ) = 0.52222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6914
8.2402 4.8709 2.5761 2.5761 1.8565 1.4808 1.4808 0.9621 0.9621 1.4270
0.9813 0.9813 1.0942 1.0942 1.1224 0.8616 0.8616 0.8219 0.4879 0.4879
0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.82056642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24827062
PAW double counting = 18959.28234346 -18814.81584097
entropy T*S EENTRO = 0.03954163
eigenvalues EBANDS = -2154.53032511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47757364 eV
energy without entropy = -383.51711527 energy(sigma->0) = -383.49075418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1732719E-03 (-0.5288616E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1496677 magnetization
Broyden mixing:
rms(total) = 0.53611E-03 rms(broyden)= 0.53376E-03
rms(prec ) = 0.59951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
8.5616 5.1514 2.6978 2.6978 1.9335 1.5943 1.5943 1.7185 0.9611 0.9611
1.2128 1.2128 1.0189 1.0189 0.9490 0.9490 0.9877 0.7848 0.7848 0.4879
0.4879 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.82911888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24833817
PAW double counting = 18958.92366072 -18814.45710393
entropy T*S EENTRO = 0.03949708
eigenvalues EBANDS = -2154.52202322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47774691 eV
energy without entropy = -383.51724399 energy(sigma->0) = -383.49091261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9570838E-04 (-0.5163272E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1496982 magnetization
Broyden mixing:
rms(total) = 0.36930E-03 rms(broyden)= 0.36920E-03
rms(prec ) = 0.41170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7352
8.7295 5.2767 3.1182 2.5161 2.0223 2.0223 1.5667 1.5667 0.9616 0.9616
1.0922 1.0922 1.1067 1.1067 1.1015 0.9643 0.9643 0.8477 0.8477 0.7742
0.4879 0.4879 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.82567945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24817525
PAW double counting = 18958.97937305 -18814.51274462
entropy T*S EENTRO = 0.03950489
eigenvalues EBANDS = -2154.52547489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47784262 eV
energy without entropy = -383.51734751 energy(sigma->0) = -383.49101092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2998494E-04 (-0.1484073E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1497013 magnetization
Broyden mixing:
rms(total) = 0.15215E-03 rms(broyden)= 0.15057E-03
rms(prec ) = 0.17187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
8.7770 5.5478 3.1395 2.4536 1.9983 1.9983 1.7563 1.7563 1.1984 1.1984
0.9613 0.9613 1.1924 1.1924 0.2938 0.4879 0.4879 0.9567 0.9567 0.9851
0.9110 0.9110 0.7960 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.82559000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24826256
PAW double counting = 18958.98271360 -18814.51606221
entropy T*S EENTRO = 0.03952316
eigenvalues EBANDS = -2154.52572285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47787261 eV
energy without entropy = -383.51739576 energy(sigma->0) = -383.49104699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2298899E-04 (-0.1123524E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1496814 magnetization
Broyden mixing:
rms(total) = 0.11759E-03 rms(broyden)= 0.11712E-03
rms(prec ) = 0.13511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7475
8.8380 5.8915 3.5617 2.4052 1.8657 1.8657 1.4773 1.4773 1.5224 1.5224
1.3041 1.3041 0.9614 0.9614 0.9801 0.9801 0.9990 0.9990 0.9544 0.8746
0.8746 0.7993 0.4879 0.4879 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.82099733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24825848
PAW double counting = 18959.10114415 -18814.63452067
entropy T*S EENTRO = 0.03952827
eigenvalues EBANDS = -2154.53031165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47789559 eV
energy without entropy = -383.51742387 energy(sigma->0) = -383.49107169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2171472E-04 (-0.6743076E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1496859 magnetization
Broyden mixing:
rms(total) = 0.63264E-04 rms(broyden)= 0.63108E-04
rms(prec ) = 0.75538E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7674
8.9356 6.0463 3.7586 2.4181 2.4181 1.7307 1.7307 1.7566 1.7566 1.2115
1.2115 0.9608 0.9608 1.1990 1.1990 0.2938 0.4879 0.4879 0.9678 0.9678
1.0077 1.0077 0.9170 0.9170 0.8014 0.8014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.81994222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24818723
PAW double counting = 18959.05375717 -18814.58712692
entropy T*S EENTRO = 0.03952113
eigenvalues EBANDS = -2154.53131683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47791731 eV
energy without entropy = -383.51743843 energy(sigma->0) = -383.49109102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9623658E-05 (-0.4059746E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1496859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15066.87729755
-Hartree energ DENC = -21402.81854483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24813386
PAW double counting = 18959.03525358 -18814.56863689
entropy T*S EENTRO = 0.03951664
eigenvalues EBANDS = -2154.53265242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47792693 eV
energy without entropy = -383.51744357 energy(sigma->0) = -383.49109914
--------------------------------------------------------------------------------------------------------
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 -57.6038 2 -57.5280 3 -57.8918 4 -57.7088 5 -57.5858
6 -58.0396 7 -93.1718 8 -93.4540 9 -93.2913 10 -93.0068
11 -92.9603 12 -93.2366 13 -93.6053 14 -93.2961 15 -93.0279
16 -93.1860 17 -79.4728 18 -79.9145 19 -80.4013 20 -80.1488
21 -79.5595 22 -79.9378 23 -80.5184 24 -80.2953 25 -72.1716
26 -72.3538 27 -72.4966 28 -72.1575 29 -72.6533 30 -72.3922
31 -41.7125 32 -41.6334 33 -43.5299 34 -41.3400 35 -41.2858
36 -41.3684 37 -41.7187 38 -41.7747 39 -41.6980 40 -44.7486
41 -44.5730 42 -40.0499 43 -39.9514 44 -40.0109 45 -40.0042
46 -39.9172 47 -39.9935 48 -43.0664 49 -43.0806 50 -43.1923
51 -43.2061 52 -41.8399 53 -41.7426 54 -43.6378 55 -41.4706
56 -41.4128 57 -41.4688 58 -41.8216 59 -41.8752 60 -41.8083
61 -44.8269 62 -44.7278 63 -40.0654 64 -40.0208 65 -40.0961
66 -40.0673 67 -40.1535 68 -40.1597 69 -43.3683 70 -43.3486
71 -43.1001 72 -43.1113
E-fermi : -5.3447 XC(G=0): -1.0361 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0781 2.00000
2 -24.9133 2.00000
3 -24.5130 2.00000
4 -24.4084 2.00000
5 -24.2707 2.00000
6 -24.2057 2.00000
7 -23.7439 2.00000
8 -23.6804 2.00000
9 -20.8432 2.00000
10 -20.6810 2.00000
11 -20.5475 2.00000
12 -20.4960 2.00000
13 -19.8051 2.00000
14 -19.7305 2.00000
15 -17.3453 2.00000
16 -17.2466 2.00000
17 -16.8680 2.00000
18 -16.7342 2.00000
19 -16.4415 2.00000
20 -16.3387 2.00000
21 -13.7523 2.00000
22 -13.7330 2.00000
23 -13.4698 2.00000
24 -13.3271 2.00000
25 -13.0249 2.00000
26 -12.9717 2.00000
27 -12.5482 2.00000
28 -12.4169 2.00000
29 -12.4071 2.00000
30 -12.3326 2.00000
31 -11.8321 2.00000
32 -11.7578 2.00000
33 -11.7477 2.00000
34 -11.6084 2.00000
35 -11.5170 2.00000
36 -11.4773 2.00000
37 -10.7308 2.00000
38 -10.6368 2.00000
39 -10.3296 2.00000
40 -10.2713 2.00000
41 -10.0663 2.00000
42 -9.9963 2.00000
43 -9.8923 2.00000
44 -9.8217 2.00000
45 -9.8124 2.00000
46 -9.7934 2.00000
47 -9.7252 2.00000
48 -9.6523 2.00000
49 -9.5362 2.00000
50 -9.5031 2.00000
51 -9.3886 2.00000
52 -9.3465 2.00000
53 -9.2491 2.00000
54 -9.1811 2.00000
55 -9.1574 2.00000
56 -9.1088 2.00000
57 -8.8521 2.00000
58 -8.8107 2.00000
59 -8.7618 2.00000
60 -8.6934 2.00000
61 -8.6429 2.00000
62 -8.4827 2.00000
63 -8.3281 2.00000
64 -8.2587 2.00000
65 -8.2337 2.00000
66 -8.1462 2.00000
67 -8.0389 2.00000
68 -8.0090 2.00000
69 -7.8618 2.00000
70 -7.7904 2.00000
71 -7.7436 2.00000
72 -7.5633 2.00000
73 -7.4889 2.00000
74 -7.4037 2.00000
75 -7.3291 2.00000
76 -7.2551 2.00000
77 -7.2070 2.00000
78 -7.1437 2.00000
79 -7.0730 2.00000
80 -7.0191 2.00000
81 -6.8813 2.00000
82 -6.8438 2.00000
83 -6.7296 2.00000
84 -6.6429 2.00000
85 -6.2743 2.00000
86 -6.2588 2.00000
87 -6.0435 2.00001
88 -6.0271 2.00002
89 -5.8304 2.00317
90 -5.5705 2.06774
91 -5.5295 2.03078
92 -5.4788 1.89829
93 -0.9453 -0.00000
94 -0.7160 -0.00000
95 -0.5621 -0.00000
96 -0.4689 -0.00000
97 -0.2928 -0.00000
98 -0.2783 -0.00000
99 -0.1158 -0.00000
100 -0.0361 -0.00000
101 0.0385 0.00000
102 0.1884 0.00000
103 0.2146 0.00000
104 0.2403 0.00000
105 0.2916 0.00000
106 0.3493 0.00000
107 0.4107 0.00000
108 0.4263 0.00000
109 0.4789 0.00000
110 0.4959 0.00000
111 0.5313 0.00000
112 0.5747 0.00000
113 0.6144 0.00000
114 0.6651 0.00000
115 0.7099 0.00000
116 0.7149 0.00000
117 0.7456 0.00000
118 0.7739 0.00000
119 0.8202 0.00000
120 0.8421 0.00000
121 0.8552 0.00000
122 0.8845 0.00000
123 0.9148 0.00000
124 0.9278 0.00000
125 0.9929 0.00000
126 1.0179 0.00000
127 1.0572 0.00000
128 1.0698 0.00000
129 1.0902 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 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.019 -0.195 -0.116 0.002 -0.030 -0.018
-3.082 1.333 -0.014 0.156 0.085 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.594 -0.006 0.002 0.128
0.002 -0.001 0.137 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 3077.47956 5607.43284 6381.95252 1066.87425 1074.80577 -931.02866
Hartree 5147.69748 7633.86129 8621.25110 841.74185 910.96296 -888.22025
E(xc) -724.15138 -723.65372 -724.19665 0.67317 0.40420 0.01146
Local -10205.71036-15203.83513-17007.91172 -1866.01771 -1972.54680 1831.83071
n-local -63.42781 -63.69192 -66.39225 0.35126 0.48170 1.13987
augment 10.05799 9.31986 11.91423 -2.14749 -0.59001 -0.50584
Kinetic 2734.55300 2717.44741 2759.23382 -41.95230 -13.43314 -12.98660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7387882 -10.3566245 -11.3862063 -0.4769823 0.0846796 0.2406841
in kB -1.9117159 -1.8436832 -2.0269691 -0.0849123 0.0150746 0.0428465
external PRESSURE = -1.9274561 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.759E+02 0.499E+02 -.669E+02 -.729E+02 -.500E+02 0.660E+02 -.298E+01 0.717E-01 0.874E+00 0.808E-04 0.920E-04 0.101E-03
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0.148E+03 -.359E+01 0.473E+02 -.147E+03 -.633E+01 -.582E+02 -.974E+00 0.992E+01 0.110E+02 0.459E-03 0.305E-03 0.103E-03
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0.186E+02 -.344E+02 0.681E+02 -.213E+02 0.375E+02 -.713E+02 0.273E+01 -.306E+01 0.329E+01 -.444E-05 0.411E-04 0.476E-05
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0.368E+02 -.150E+02 0.304E+02 -.396E+02 0.182E+02 -.337E+02 0.284E+01 -.327E+01 0.330E+01 0.214E-04 0.318E-04 0.101E-04
0.119E+02 -.838E+01 -.749E+02 -.121E+02 0.105E+02 0.798E+02 0.224E+00 -.215E+01 -.493E+01 0.203E-04 0.223E-04 0.389E-04
0.443E+02 0.626E+02 -.200E+02 -.468E+02 -.674E+02 0.203E+02 0.253E+01 0.473E+01 -.217E+00 0.209E-04 0.103E-04 0.335E-04
0.370E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.338E+00 0.424E-04 0.589E-04 0.237E-04
0.359E+02 -.721E+01 0.681E+02 -.373E+02 0.954E+01 -.727E+02 0.142E+01 -.233E+01 0.459E+01 0.308E-04 0.236E-04 0.344E-04
0.577E+02 0.388E+01 -.235E+02 -.608E+02 -.167E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.477E-04 0.156E-04 0.437E-06
-.219E+02 0.127E+03 -.137E+02 0.227E+02 -.135E+03 0.136E+02 -.779E+00 0.825E+01 0.890E-01 0.334E-05 -.131E-05 0.375E-04
0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.318E+01 0.811E+00 0.763E+01 -.198E-05 0.211E-04 0.171E-04
-.572E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 -.259E-04 0.825E-04 -.279E-06
-.698E+02 0.192E+01 0.335E+02 0.717E+02 -.194E+01 -.358E+02 -.197E+01 0.172E-01 0.236E+01 -.389E-04 0.588E-04 0.536E-04
0.112E+02 -.516E+02 -.264E+02 -.129E+02 0.542E+02 0.267E+02 0.168E+01 -.255E+01 -.270E+00 0.718E-04 -.845E-04 -.407E-04
0.117E+01 0.139E+02 -.521E+02 -.222E+01 -.161E+02 0.541E+02 0.103E+01 0.219E+01 -.195E+01 0.496E-04 0.527E-04 -.741E-04
0.250E+02 -.349E+02 0.143E+01 -.280E+02 0.349E+02 -.119E+01 0.298E+01 0.968E-02 -.240E+00 0.610E-04 -.189E-04 0.227E-04
-.230E+02 -.646E+02 0.704E+00 0.240E+02 0.675E+02 -.173E+00 -.102E+01 -.285E+01 -.543E+00 0.106E-05 -.860E-04 0.315E-04
0.190E+02 0.328E+02 0.661E+02 -.226E+02 -.383E+02 -.693E+02 0.355E+01 0.540E+01 0.324E+01 -.199E-04 -.118E-04 0.235E-04
-.896E+02 -.250E+02 0.533E+02 0.964E+02 0.255E+02 -.560E+02 -.671E+01 -.591E+00 0.263E+01 0.136E-05 -.492E-05 0.434E-04
-.785E+02 0.415E+02 -.379E+02 0.830E+02 -.467E+02 0.398E+02 -.448E+01 0.520E+01 -.198E+01 -.222E-03 0.167E-03 -.108E-03
-.673E+02 -.727E+02 0.137E+02 0.709E+02 0.782E+02 -.164E+02 -.355E+01 -.553E+01 0.277E+01 -.192E-03 -.232E-03 0.647E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.219E+02 0.928E+02 -.185E-12 -.426E-13 -.533E-13 0.429E+02 -.218E+02 -.928E+02 0.439E-02 0.263E-02 0.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69918 10.81133 6.34089 -0.009181 0.009650 -0.000092
11.07790 8.63146 8.53740 -0.001269 0.000681 0.000214
13.82131 10.51482 6.18103 -0.030555 0.041644 0.012413
17.55927 6.84277 4.63771 0.009689 -0.007432 -0.003682
15.64718 7.67325 6.94536 -0.006380 -0.036749 -0.023750
15.25377 4.84832 4.01465 0.001335 -0.001040 0.001015
10.12738 10.15039 8.00638 0.014677 0.007659 0.005701
12.35092 11.66157 6.27596 -0.000127 0.025586 -0.014315
6.96939 9.82328 8.34630 0.017918 -0.006577 -0.005816
5.30090 8.16243 10.19601 0.002151 0.006142 0.003189
6.84995 6.84868 7.85830 -0.000885 0.005229 -0.001186
17.42003 7.50986 6.39348 0.003722 -0.020551 0.013279
17.08073 5.06110 4.36868 -0.004250 0.001567 -0.001796
19.40677 9.90963 6.89695 0.018035 0.006595 0.007771
19.13625 12.08511 8.95881 0.016164 0.012069 0.017455
18.22418 12.60467 6.11782 0.004318 -0.012761 0.030513
10.22639 11.35612 9.13503 -0.007927 -0.006845 0.002850
8.54066 9.71214 7.88700 -0.034371 -0.000331 0.002413
12.40449 12.54209 7.70595 -0.016849 0.020183 0.000593
12.36353 12.67622 4.95749 -0.026191 0.033536 -0.003661
18.27934 6.53108 7.41325 0.055080 -0.023836 0.002977
18.09431 9.01441 6.46683 -0.009057 -0.010842 -0.003958
17.53935 4.28829 5.78248 0.003992 -0.000861 0.003543
17.97222 4.32078 3.17073 0.003300 -0.000339 -0.006396
6.38195 8.24860 8.81817 -0.000069 0.001849 -0.001148
6.88599 7.09762 6.15460 -0.005307 0.004234 -0.000381
3.87555 9.12920 10.08847 -0.000699 -0.000023 -0.000513
18.94133 11.53093 7.30305 -0.021552 0.006828 -0.060504
18.55769 12.21987 4.47051 -0.038801 0.019035 0.076173
20.71926 12.48105 9.50433 0.105371 0.019441 0.010082
10.68689 10.00266 5.59034 0.004918 0.003146 -0.001421
9.95064 11.55339 6.01061 -0.024294 -0.002636 -0.002565
10.93953 11.99904 8.93930 0.006446 0.004760 -0.002178
10.97809 7.81129 7.81016 -0.000734 -0.002630 0.000532
10.69779 8.27005 9.50499 0.001013 -0.000498 -0.000175
12.14935 8.85083 8.66155 -0.002560 -0.000167 -0.001250
14.77954 11.05726 6.17328 0.007085 0.045630 -0.004349
13.78011 9.89706 5.27132 -0.028316 0.011771 -0.031813
13.84604 9.83500 7.04303 -0.048974 0.033918 0.025769
13.16228 13.12852 7.85812 -0.000985 0.007222 0.002225
13.21694 12.84834 4.53009 -0.008125 0.006472 0.003736
6.79767 10.73644 9.51633 -0.002592 0.002031 -0.000406
6.20531 10.35477 7.18008 -0.001934 0.000768 -0.001858
4.91451 6.72823 10.31820 0.001386 0.000363 0.003660
5.99246 8.64937 11.42438 0.001103 0.002093 -0.000879
8.22759 6.41480 8.23194 0.001339 -0.001697 -0.003276
5.85599 5.78051 8.16308 -0.000410 -0.001222 -0.000326
7.67956 7.57631 5.73523 -0.002092 0.001338 -0.002267
6.03157 7.30998 5.64439 0.002956 0.002951 0.001111
3.87003 10.08121 10.44447 0.001629 0.002492 -0.001845
3.19555 9.00963 9.34173 0.004037 0.001188 0.006141
16.97663 7.47761 3.94817 0.000475 0.004085 0.004909
18.61880 6.94500 4.34361 0.008468 -0.000500 -0.009016
18.22856 5.58874 7.15038 0.011414 -0.008923 0.006148
15.07992 8.32776 6.27168 0.037760 -0.056940 -0.019527
15.60320 8.11390 7.95267 0.010107 -0.023084 0.018518
15.13662 6.69957 6.97965 0.035193 -0.047724 0.025364
14.97432 3.78600 3.94508 0.005757 -0.002522 0.002525
14.97585 5.33123 3.06403 -0.002833 -0.002772 0.003408
14.64101 5.30580 4.80604 0.001790 -0.003656 0.002743
17.62006 3.32135 5.74885 0.006358 0.005022 -0.002138
17.57615 4.24032 2.28971 0.002939 0.000416 0.001889
20.06745 9.33551 8.10682 0.000504 -0.003735 -0.003405
20.35849 9.90294 5.74695 -0.005850 -0.001626 -0.001305
18.31103 13.32649 9.05775 -0.004824 0.000904 -0.012420
18.64543 11.02580 9.88362 -0.006839 -0.016346 -0.003511
16.73156 12.58897 6.23225 -0.000763 0.002275 -0.005062
18.73324 13.98191 6.38863 -0.004396 -0.009737 -0.012222
18.06671 11.45117 4.02295 -0.038325 -0.041597 -0.037078
19.50473 12.29079 4.10955 0.074276 0.004319 -0.028938
21.36178 11.73635 9.77138 -0.045640 0.053387 -0.020870
21.22882 13.26356 9.09528 -0.038750 -0.062275 0.038440
-----------------------------------------------------------------------------------
total drift: 0.018528 0.040820 0.003726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4779269326 eV
energy without entropy= -383.5174435682 energy(sigma->0) = -383.49109914
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.673 1.508 0.017 2.198
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.200
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.962 0.318 1.953
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 0.961 0.336 1.964
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.239 1.899
16 0.679 0.978 0.238 1.895
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.943 0.011 4.199
21 1.245 2.947 0.011 4.203
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 2.189 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 2.199 0.006 3.178
29 0.963 2.236 0.014 3.214
30 0.963 2.235 0.014 3.212
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 0.162 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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.79 3.04 91.93
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): 312.585
User time (sec): 307.818
System time (sec): 4.767
Elapsed time (sec): 312.673
Maximum memory used (kb): 2900284.
Average memory used (kb): N/A
Minor page faults: 251478
Major page faults: 0
Voluntary context switches: 3711