iterations/neb0_image06_iter43_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:12:43
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.217 0.527 0.329- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.269 0.396 0.281- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.641 0.483- 53 1.10 52 1.11 12 1.82 13 1.85
5 0.560 0.585 0.510- 55 1.10 57 1.13 56 1.15 12 1.83
6 0.593 0.776 0.483- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.271 0.489 0.287- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.170 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.362 0.539 0.363- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.445 0.470 0.350- 45 1.47 44 1.54 25 1.73 27 1.83
11 0.376 0.421 0.490- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.610 0.578 0.443- 22 1.64 21 1.68 4 1.82 5 1.83
13 0.642 0.727 0.438- 24 1.66 23 1.68 4 1.85 6 1.88
14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.569 0.322 0.362- 65 1.49 66 1.49 28 1.73 30 1.74
16 0.564 0.367 0.558- 67 1.50 68 1.50 29 1.69 28 1.79
17 0.283 0.520 0.188- 33 0.98 7 1.65
18 0.310 0.511 0.358- 9 1.65 7 1.65
19 0.195 0.562 0.155- 40 0.97 8 1.67
20 0.135 0.595 0.276- 41 0.97 8 1.66
21 0.598 0.586 0.334- 54 0.99 12 1.68
22 0.626 0.501 0.459- 14 1.64 12 1.64
23 0.638 0.715 0.327- 61 0.97 13 1.68
24 0.688 0.770 0.454- 62 0.96 13 1.66
25 0.394 0.474 0.404- 10 1.73 9 1.75 11 1.75
26 0.347 0.459 0.575- 48 1.02 49 1.02 11 1.73
27 0.452 0.561 0.334- 51 1.04 50 1.17 10 1.83
28 0.589 0.370 0.449- 15 1.73 14 1.74 16 1.79
29 0.600 0.386 0.642- 69 1.02 70 1.02 16 1.69
30 0.604 0.258 0.323- 72 1.02 71 1.02 15 1.74
31 0.206 0.498 0.387- 1 1.10
32 0.225 0.577 0.352- 1 1.10
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.347- 2 1.10
35 0.301 0.377 0.254- 2 1.10
36 0.242 0.379 0.236- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.293- 3 1.10
39 0.161 0.415 0.207- 3 1.10
40 0.176 0.584 0.111- 19 0.97
41 0.106 0.582 0.302- 20 0.97
42 0.378 0.559 0.274- 9 1.48
43 0.362 0.598 0.425- 9 1.49
44 0.476 0.429 0.411- 10 1.54
45 0.451 0.446 0.258- 10 1.47
46 0.345 0.371 0.449- 11 1.49
47 0.416 0.387 0.527- 11 1.49
48 0.316 0.476 0.563- 26 1.02
49 0.363 0.490 0.618- 26 1.02
50 0.490 0.563 0.317- 27 1.17
51 0.450 0.581 0.397- 27 1.04
52 0.641 0.641 0.555- 4 1.11
53 0.683 0.625 0.472- 4 1.10
54 0.612 0.625 0.305- 21 0.99
55 0.557 0.580 0.583- 5 1.10
56 0.550 0.534 0.481- 5 1.15
57 0.537 0.626 0.483- 5 1.13
58 0.592 0.827 0.453- 6 1.10
59 0.595 0.782 0.556- 6 1.10
60 0.561 0.753 0.468- 6 1.10
61 0.645 0.752 0.289- 23 0.97
62 0.689 0.804 0.499- 24 0.96
63 0.645 0.418 0.335- 14 1.51
64 0.674 0.402 0.487- 14 1.48
65 0.527 0.290 0.395- 15 1.49
66 0.561 0.365 0.283- 15 1.49
67 0.527 0.417 0.566- 16 1.50
68 0.547 0.297 0.569- 16 1.50
69 0.605 0.434 0.659- 29 1.02
70 0.626 0.357 0.657- 29 1.02
71 0.628 0.270 0.279- 30 1.02
72 0.613 0.220 0.364- 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)
0.217058770 0.526584730 0.328643880
0.269204240 0.396121640 0.281113490
0.138820020 0.455159890 0.230174460
0.648624520 0.641441580 0.483309460
0.559614230 0.585303540 0.509867230
0.593214850 0.776301930 0.482744290
0.270750440 0.489326560 0.287156940
0.170426510 0.534751730 0.247918180
0.361853920 0.539450490 0.363019150
0.445178590 0.470455340 0.349706790
0.376166220 0.420883640 0.489508910
0.610249960 0.577954970 0.442623950
0.641648380 0.726853990 0.437575390
0.634538610 0.422211670 0.432814320
0.569272370 0.321556970 0.362294250
0.563948430 0.367420340 0.558173600
0.283178660 0.520347680 0.188078540
0.310258090 0.511457800 0.358082050
0.194996690 0.562022050 0.154591440
0.134955600 0.594883230 0.276459680
0.597797410 0.585609620 0.333722250
0.626413090 0.500678200 0.459386050
0.637928150 0.714605450 0.327245130
0.688460240 0.769649840 0.453560420
0.394470580 0.473952220 0.404087980
0.347123090 0.459056210 0.574805990
0.451946110 0.560531720 0.333540320
0.588522950 0.370362790 0.449145090
0.599500420 0.386036870 0.641764740
0.603660340 0.258154560 0.322886980
0.205574850 0.498031210 0.387213460
0.225251830 0.577401180 0.352452220
0.258219860 0.542755440 0.158120690
0.263891240 0.372723650 0.346538870
0.300816150 0.376732120 0.254408380
0.242366660 0.379457400 0.236328820
0.112262410 0.461802600 0.180292060
0.123210390 0.437952340 0.292617360
0.160965210 0.414969350 0.206833840
0.176105120 0.584218210 0.111046220
0.106437180 0.582465670 0.302294290
0.378217390 0.558815870 0.273818390
0.361638120 0.597593870 0.425120940
0.475605580 0.429224300 0.411078220
0.451295920 0.445691200 0.257931320
0.344935490 0.371312060 0.448777790
0.416437670 0.387407900 0.526902650
0.315836800 0.476055340 0.562522350
0.363118490 0.490343250 0.617623720
0.490165440 0.563421440 0.317322870
0.450018300 0.581113530 0.397153410
0.640513020 0.641072490 0.555336240
0.682934130 0.624616820 0.472319140
0.612115010 0.624611310 0.305208280
0.557443180 0.580476720 0.583000350
0.549620390 0.534002660 0.481360360
0.537499800 0.626448580 0.483390840
0.592349910 0.826871740 0.453381790
0.595319840 0.782089700 0.555781690
0.560855900 0.752725980 0.468136680
0.644556090 0.752459660 0.289059370
0.688641240 0.803513870 0.499280430
0.645353050 0.417818000 0.334746150
0.673654340 0.402408660 0.487092420
0.527425200 0.289712850 0.394752300
0.560936690 0.364541400 0.282526530
0.526585310 0.416611990 0.566192230
0.546697730 0.297267470 0.568718020
0.605252360 0.434396580 0.658935430
0.626354260 0.357038500 0.657319610
0.628306830 0.269756730 0.279078140
0.613112050 0.220246170 0.363793010
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)
0.21705877 0.52658473 0.32864388
0.26920424 0.39612164 0.28111349
0.13882002 0.45515989 0.23017446
0.64862452 0.64144158 0.48330946
0.55961423 0.58530354 0.50986723
0.59321485 0.77630193 0.48274429
0.27075044 0.48932656 0.28715694
0.17042651 0.53475173 0.24791818
0.36185392 0.53945049 0.36301915
0.44517859 0.47045534 0.34970679
0.37616622 0.42088364 0.48950891
0.61024996 0.57795497 0.44262395
0.64164838 0.72685399 0.43757539
0.63453861 0.42221167 0.43281432
0.56927237 0.32155697 0.36229425
0.56394843 0.36742034 0.55817360
0.28317866 0.52034768 0.18807854
0.31025809 0.51145780 0.35808205
0.19499669 0.56202205 0.15459144
0.13495560 0.59488323 0.27645968
0.59779741 0.58560962 0.33372225
0.62641309 0.50067820 0.45938605
0.63792815 0.71460545 0.32724513
0.68846024 0.76964984 0.45356042
0.39447058 0.47395222 0.40408798
0.34712309 0.45905621 0.57480599
0.45194611 0.56053172 0.33354032
0.58852295 0.37036279 0.44914509
0.59950042 0.38603687 0.64176474
0.60366034 0.25815456 0.32288698
0.20557485 0.49803121 0.38721346
0.22525183 0.57740118 0.35245222
0.25821986 0.54275544 0.15812069
0.26389124 0.37272365 0.34653887
0.30081615 0.37673212 0.25440838
0.24236666 0.37945740 0.23632882
0.11226241 0.46180260 0.18029206
0.12321039 0.43795234 0.29261736
0.16096521 0.41496935 0.20683384
0.17610512 0.58421821 0.11104622
0.10643718 0.58246567 0.30229429
0.37821739 0.55881587 0.27381839
0.36163812 0.59759387 0.42512094
0.47560558 0.42922430 0.41107822
0.45129592 0.44569120 0.25793132
0.34493549 0.37131206 0.44877779
0.41643767 0.38740790 0.52690265
0.31583680 0.47605534 0.56252235
0.36311849 0.49034325 0.61762372
0.49016544 0.56342144 0.31732287
0.45001830 0.58111353 0.39715341
0.64051302 0.64107249 0.55533624
0.68293413 0.62461682 0.47231914
0.61211501 0.62461131 0.30520828
0.55744318 0.58047672 0.58300035
0.54962039 0.53400266 0.48136036
0.53749980 0.62644858 0.48339084
0.59234991 0.82687174 0.45338179
0.59531984 0.78208970 0.55578169
0.56085590 0.75272598 0.46813668
0.64455609 0.75245966 0.28905937
0.68864124 0.80351387 0.49928043
0.64535305 0.41781800 0.33474615
0.67365434 0.40240866 0.48709242
0.52742520 0.28971285 0.39475230
0.56093669 0.36454140 0.28252653
0.52658531 0.41661199 0.56619223
0.54669773 0.29726747 0.56871802
0.60525236 0.43439658 0.65893543
0.62635426 0.35703850 0.65731961
0.62830683 0.26975673 0.27907814
0.61311205 0.22024617 0.36379301
position of ions in cartesian coordinates (Angst):
6.51176310 10.53169460 4.92965820
8.07612720 7.92243280 4.21670235
4.16460060 9.10319780 3.45261690
19.45873560 12.82883160 7.24964190
16.78842690 11.70607080 7.64800845
17.79644550 15.52603860 7.24116435
8.12251320 9.78653120 4.30735410
5.11279530 10.69503460 3.71877270
10.85561760 10.78900980 5.44528725
13.35535770 9.40910680 5.24560185
11.28498660 8.41767280 7.34263365
18.30749880 11.55909940 6.63935925
19.24945140 14.53707980 6.56363085
19.03615830 8.44423340 6.49221480
17.07817110 6.43113940 5.43441375
16.91845290 7.34840680 8.37260400
8.49535980 10.40695360 2.82117810
9.30774270 10.22915600 5.37123075
5.84990070 11.24044100 2.31887160
4.04866800 11.89766460 4.14689520
17.93392230 11.71219240 5.00583375
18.79239270 10.01356400 6.89079075
19.13784450 14.29210900 4.90867695
20.65380720 15.39299680 6.80340630
11.83411740 9.47904440 6.06131970
10.41369270 9.18112420 8.62208985
13.55838330 11.21063440 5.00310480
17.65568850 7.40725580 6.73717635
17.98501260 7.72073740 9.62647110
18.10981020 5.16309120 4.84330470
6.16724550 9.96062420 5.80820190
6.75755490 11.54802360 5.28678330
7.74659580 10.85510880 2.37181035
7.91673720 7.45447300 5.19808305
9.02448450 7.53464240 3.81612570
7.27099980 7.58914800 3.54493230
3.36787230 9.23605200 2.70438090
3.69631170 8.75904680 4.38926040
4.82895630 8.29938700 3.10250760
5.28315360 11.68436420 1.66569330
3.19311540 11.64931340 4.53441435
11.34652170 11.17631740 4.10727585
10.84914360 11.95187740 6.37681410
14.26816740 8.58448600 6.16617330
13.53887760 8.91382400 3.86896980
10.34806470 7.42624120 6.73166685
12.49313010 7.74815800 7.90353975
9.47510400 9.52110680 8.43783525
10.89355470 9.80686500 9.26435580
14.70496320 11.26842880 4.75984305
13.50054900 11.62227060 5.95730115
19.21539060 12.82144980 8.33004360
20.48802390 12.49233640 7.08478710
18.36345030 12.49222620 4.57812420
16.72329540 11.60953440 8.74500525
16.48861170 10.68005320 7.22040540
16.12499400 12.52897160 7.25086260
17.77049730 16.53743480 6.80072685
17.85959520 15.64179400 8.33672535
16.82567700 15.05451960 7.02205020
19.33668270 15.04919320 4.33589055
20.65923720 16.07027740 7.48920645
19.36059150 8.35636000 5.02119225
20.20963020 8.04817320 7.30638630
15.82275600 5.79425700 5.92128450
16.82810070 7.29082800 4.23789795
15.79755930 8.33223980 8.49288345
16.40093190 5.94534940 8.53077030
18.15757080 8.68793160 9.88403145
18.79062780 7.14077000 9.85979415
18.84920490 5.39513460 4.18617210
18.39336150 4.40492340 5.45689515
--------------------------------------------------------------------------------------------------------
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 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2394
Maximum index for augmentation-charges 1424 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1443638E+04 (-0.4421086E+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 = 14803.72272398
-Hartree energ DENC = -20326.67505002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89362196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03942106
eigenvalues EBANDS = -1103.19301473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.63765444 eV
energy without entropy = 1443.59823338 energy(sigma->0) = 1443.62451408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1207688E+04 (-0.1132663E+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 = 14803.72272398
-Hartree energ DENC = -20326.67505002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89362196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05927521
eigenvalues EBANDS = -2310.90098031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.94954301 eV
energy without entropy = 235.89026780 energy(sigma->0) = 235.92978461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5971501E+03 (-0.5936576E+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 = 14803.72272398
-Hartree energ DENC = -20326.67505002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89362196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03658041
eigenvalues EBANDS = -2908.02840030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.20057178 eV
energy without entropy = -361.23715219 energy(sigma->0) = -361.21276525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7003245E+02 (-0.6976751E+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 = 14803.72272398
-Hartree energ DENC = -20326.67505002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89362196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02474249
eigenvalues EBANDS = -2978.04900875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.23301815 eV
energy without entropy = -431.25776064 energy(sigma->0) = -431.24126565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1615356E+01 (-0.1612496E+01)
number of electron 184.0000050 magnetization
augmentation part 8.2348130 magnetization
Broyden mixing:
rms(total) = 0.42485E+01 rms(broyden)= 0.42461E+01
rms(prec ) = 0.44082E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -20326.67505002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89362196
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02505253
eigenvalues EBANDS = -2979.66467517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.84837453 eV
energy without entropy = -432.87342706 energy(sigma->0) = -432.85672537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4541202E+02 (-0.1483451E+02)
number of electron 184.0000044 magnetization
augmentation part 6.3286364 magnetization
Broyden mixing:
rms(total) = 0.20737E+01 rms(broyden)= 0.20729E+01
rms(prec ) = 0.21114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -20753.38424500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98521708
PAW double counting = 10116.17928489 -9970.64540543
entropy T*S EENTRO = 0.02329382
eigenvalues EBANDS = -2527.55893348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.43635853 eV
energy without entropy = -387.45965235 energy(sigma->0) = -387.44412314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3422467E+01 (-0.1234133E+01)
number of electron 184.0000044 magnetization
augmentation part 6.0533036 magnetization
Broyden mixing:
rms(total) = 0.10348E+01 rms(broyden)= 0.10346E+01
rms(prec ) = 0.10598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
1.2902 1.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -20893.05071148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.96048371
PAW double counting = 14969.56642230 -14824.70911133
entropy T*S EENTRO = 0.02751679
eigenvalues EBANDS = -2391.77292076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.01389120 eV
energy without entropy = -384.04140799 energy(sigma->0) = -384.02306346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1447117E+01 (-0.1881095E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1425994 magnetization
Broyden mixing:
rms(total) = 0.41720E+00 rms(broyden)= 0.41716E+00
rms(prec ) = 0.43610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
2.2975 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -20968.05270516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.99347347
PAW double counting = 17224.27625713 -17079.63125623
entropy T*S EENTRO = 0.02541694
eigenvalues EBANDS = -2319.14239013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56677441 eV
energy without entropy = -382.59219135 energy(sigma->0) = -382.57524673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5569181E+00 (-0.7120533E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1150471 magnetization
Broyden mixing:
rms(total) = 0.11159E+00 rms(broyden)= 0.11143E+00
rms(prec ) = 0.13182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
2.3162 1.0481 1.0481 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21052.65062002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.15487603
PAW double counting = 18900.77499122 -18756.41587911
entropy T*S EENTRO = 0.03662265
eigenvalues EBANDS = -2237.87427664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.00985629 eV
energy without entropy = -382.04647894 energy(sigma->0) = -382.02206384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4618899E-01 (-0.3533180E-01)
number of electron 184.0000043 magnetization
augmentation part 6.1036266 magnetization
Broyden mixing:
rms(total) = 0.85802E-01 rms(broyden)= 0.85625E-01
rms(prec ) = 0.10413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
2.2605 1.4524 1.0531 1.0531 0.5163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21069.20431055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57832736
PAW double counting = 18952.22916659 -18807.83989565
entropy T*S EENTRO = 0.03185214
eigenvalues EBANDS = -2221.72323677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96366730 eV
energy without entropy = -381.99551944 energy(sigma->0) = -381.97428468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3967035E-01 (-0.7076528E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1025893 magnetization
Broyden mixing:
rms(total) = 0.55112E-01 rms(broyden)= 0.55015E-01
rms(prec ) = 0.71409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.0686 1.9663 1.1190 1.1190 0.8567 0.4655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21084.96784044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84125095
PAW double counting = 18949.37680534 -18804.92781035
entropy T*S EENTRO = 0.04134688
eigenvalues EBANDS = -2206.25217892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92399695 eV
energy without entropy = -381.96534384 energy(sigma->0) = -381.93777925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2607202E-01 (-0.3027804E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1013278 magnetization
Broyden mixing:
rms(total) = 0.32606E-01 rms(broyden)= 0.32573E-01
rms(prec ) = 0.48633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
2.5146 2.5146 1.1213 1.1213 0.9058 0.9058 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21102.43049912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12832467
PAW double counting = 18946.47337408 -18801.97228652
entropy T*S EENTRO = 0.04339911
eigenvalues EBANDS = -2189.10466672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89792493 eV
energy without entropy = -381.94132404 energy(sigma->0) = -381.91239130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8637463E-02 (-0.4065329E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1025146 magnetization
Broyden mixing:
rms(total) = 0.72577E-01 rms(broyden)= 0.72456E-01
rms(prec ) = 0.81120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
2.5685 2.5685 1.1204 1.1204 0.9796 0.7520 0.4468 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21124.99319520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48325179
PAW double counting = 18942.95568739 -18798.40864742
entropy T*S EENTRO = 0.04223589
eigenvalues EBANDS = -2166.93304949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.88928747 eV
energy without entropy = -381.93152335 energy(sigma->0) = -381.90336610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6026439E-02 (-0.1773039E-02)
number of electron 184.0000044 magnetization
augmentation part 6.1009244 magnetization
Broyden mixing:
rms(total) = 0.37237E-01 rms(broyden)= 0.37209E-01
rms(prec ) = 0.44928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
2.8394 2.6033 1.1193 1.1193 1.0205 0.6984 0.5124 0.4648 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21127.02582235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50847379
PAW double counting = 18939.90610993 -18795.35497473
entropy T*S EENTRO = 0.04198838
eigenvalues EBANDS = -2164.92346563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.88326103 eV
energy without entropy = -381.92524940 energy(sigma->0) = -381.89725715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3356728E-02 (-0.8891939E-03)
number of electron 184.0000044 magnetization
augmentation part 6.0982707 magnetization
Broyden mixing:
rms(total) = 0.23399E-01 rms(broyden)= 0.23294E-01
rms(prec ) = 0.29790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
3.1886 2.5552 1.1730 1.1730 1.0360 1.0360 0.9548 0.5375 0.3983 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21136.56430579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61232121
PAW double counting = 18926.82050630 -18782.25590390
entropy T*S EENTRO = 0.04035259
eigenvalues EBANDS = -2155.50401775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.88661776 eV
energy without entropy = -381.92697035 energy(sigma->0) = -381.90006862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8756071E-02 (-0.6359733E-03)
number of electron 184.0000044 magnetization
augmentation part 6.0962063 magnetization
Broyden mixing:
rms(total) = 0.18902E-01 rms(broyden)= 0.18877E-01
rms(prec ) = 0.23230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
3.6863 2.4742 1.6010 1.3395 0.9689 0.9689 1.0527 1.0527 0.5515 0.4034
0.4034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21145.01349507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68368677
PAW double counting = 18911.42884874 -18766.86049404
entropy T*S EENTRO = 0.04024328
eigenvalues EBANDS = -2147.13859308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89537383 eV
energy without entropy = -381.93561710 energy(sigma->0) = -381.90878825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1205075E-01 (-0.5533115E-03)
number of electron 184.0000044 magnetization
augmentation part 6.0957342 magnetization
Broyden mixing:
rms(total) = 0.16819E-01 rms(broyden)= 0.16806E-01
rms(prec ) = 0.19742E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
4.2046 2.4579 2.0246 1.3002 0.9940 0.9940 0.9738 0.9738 0.9825 0.5497
0.3999 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21154.04694486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74368472
PAW double counting = 18899.51737093 -18754.94861888
entropy T*S EENTRO = 0.03940468
eigenvalues EBANDS = -2138.17675074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90742458 eV
energy without entropy = -381.94682925 energy(sigma->0) = -381.92055947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6951738E-02 (-0.4646363E-03)
number of electron 184.0000044 magnetization
augmentation part 6.0967601 magnetization
Broyden mixing:
rms(total) = 0.62374E-02 rms(broyden)= 0.61677E-02
rms(prec ) = 0.81125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
5.0432 2.5747 2.4761 1.2242 1.2242 0.9816 0.9816 1.0285 0.9893 0.9893
0.5424 0.3992 0.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21158.34936921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75893249
PAW double counting = 18894.41676933 -18749.84602029
entropy T*S EENTRO = 0.03957390
eigenvalues EBANDS = -2133.89869212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91437632 eV
energy without entropy = -381.95395022 energy(sigma->0) = -381.92756762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8950668E-02 (-0.9941491E-04)
number of electron 184.0000044 magnetization
augmentation part 6.0963167 magnetization
Broyden mixing:
rms(total) = 0.54253E-02 rms(broyden)= 0.54181E-02
rms(prec ) = 0.65164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
5.7825 2.7416 2.4284 1.1839 1.1839 1.2032 1.1098 1.1098 0.8357 0.8357
0.8194 0.5451 0.3993 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21161.71598447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76723300
PAW double counting = 18896.13099241 -18751.56014145
entropy T*S EENTRO = 0.03945080
eigenvalues EBANDS = -2130.54930685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92332698 eV
energy without entropy = -381.96277779 energy(sigma->0) = -381.93647725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3497926E-02 (-0.2034108E-04)
number of electron 184.0000044 magnetization
augmentation part 6.0964653 magnetization
Broyden mixing:
rms(total) = 0.38004E-02 rms(broyden)= 0.37965E-02
rms(prec ) = 0.45830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
6.1814 2.8510 2.4548 1.4403 1.4403 0.9277 0.9277 1.0809 1.0809 1.0865
0.8693 0.8693 0.5448 0.3994 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21162.83509834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76639216
PAW double counting = 18896.81304653 -18752.24060659
entropy T*S EENTRO = 0.03945824
eigenvalues EBANDS = -2129.43444649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92682491 eV
energy without entropy = -381.96628315 energy(sigma->0) = -381.93997766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5014145E-02 (-0.2779088E-04)
number of electron 184.0000044 magnetization
augmentation part 6.0962777 magnetization
Broyden mixing:
rms(total) = 0.27970E-02 rms(broyden)= 0.27954E-02
rms(prec ) = 0.33525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
7.1742 3.5120 2.3209 2.3209 1.1114 1.1114 1.1810 1.1810 0.9291 0.9291
0.9407 0.9407 0.7953 0.5446 0.3993 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21163.63093731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76270584
PAW double counting = 18901.20910474 -18756.63726349
entropy T*S EENTRO = 0.03946485
eigenvalues EBANDS = -2128.63934326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93183906 eV
energy without entropy = -381.97130391 energy(sigma->0) = -381.94499401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4805492E-02 (-0.3164479E-04)
number of electron 184.0000044 magnetization
augmentation part 6.0963114 magnetization
Broyden mixing:
rms(total) = 0.18053E-02 rms(broyden)= 0.18001E-02
rms(prec ) = 0.20832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
7.3306 3.4772 2.3936 2.3936 1.1970 1.1970 1.1548 1.1548 0.9685 0.9685
1.0096 0.8498 0.8498 0.8101 0.5445 0.3993 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.31967041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75439508
PAW double counting = 18905.35584966 -18760.78328775
entropy T*S EENTRO = 0.03939769
eigenvalues EBANDS = -2127.94775840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93664455 eV
energy without entropy = -381.97604224 energy(sigma->0) = -381.94977711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8927291E-03 (-0.4834859E-05)
number of electron 184.0000044 magnetization
augmentation part 6.0963937 magnetization
Broyden mixing:
rms(total) = 0.15715E-02 rms(broyden)= 0.15709E-02
rms(prec ) = 0.17922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
7.3514 3.5775 2.3396 2.3396 1.3290 1.3290 1.0160 1.0160 1.1764 1.1764
0.8835 0.8835 0.9705 0.8644 0.8644 0.5446 0.3993 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.38026799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75309674
PAW double counting = 18904.44092028 -18759.86760937
entropy T*S EENTRO = 0.03937576
eigenvalues EBANDS = -2127.88748227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93753728 eV
energy without entropy = -381.97691304 energy(sigma->0) = -381.95066253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9550340E-03 (-0.3130132E-05)
number of electron 184.0000044 magnetization
augmentation part 6.0963146 magnetization
Broyden mixing:
rms(total) = 0.56826E-03 rms(broyden)= 0.56540E-03
rms(prec ) = 0.77668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
7.8797 4.4264 2.5382 2.5382 1.5147 1.5147 1.0537 1.0537 1.1588 0.9227
0.9227 1.0291 1.0291 0.9580 0.9580 0.8646 0.5446 0.3993 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.41406131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75111468
PAW double counting = 18903.57689293 -18759.00371620
entropy T*S EENTRO = 0.03940249
eigenvalues EBANDS = -2127.85255447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93849231 eV
energy without entropy = -381.97789480 energy(sigma->0) = -381.95162647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9016058E-03 (-0.4124478E-05)
number of electron 184.0000044 magnetization
augmentation part 6.0962621 magnetization
Broyden mixing:
rms(total) = 0.42274E-03 rms(broyden)= 0.42257E-03
rms(prec ) = 0.53373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
8.2645 4.9791 2.6055 2.6055 1.6650 1.3697 1.3697 1.0232 1.0232 1.1582
1.1582 0.9123 0.9123 0.9148 0.9148 0.9088 0.8842 0.5446 0.3993 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.52794274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75037120
PAW double counting = 18904.07907321 -18759.50600154
entropy T*S EENTRO = 0.03939039
eigenvalues EBANDS = -2127.73871400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93939392 eV
energy without entropy = -381.97878430 energy(sigma->0) = -381.95252405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2902320E-03 (-0.8381856E-06)
number of electron 184.0000044 magnetization
augmentation part 6.0962029 magnetization
Broyden mixing:
rms(total) = 0.39764E-03 rms(broyden)= 0.39638E-03
rms(prec ) = 0.47100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7357
8.4037 5.3028 2.9142 2.5783 2.0403 1.4286 1.4286 1.0567 1.0567 1.2671
1.0004 1.0004 0.9087 0.9087 1.0481 0.9548 0.9548 0.8539 0.5446 0.3993
0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.55813275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75006196
PAW double counting = 18903.70658506 -18759.13353612
entropy T*S EENTRO = 0.03938407
eigenvalues EBANDS = -2127.70847595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93968415 eV
energy without entropy = -381.97906822 energy(sigma->0) = -381.95281217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1890112E-03 (-0.8001147E-06)
number of electron 184.0000044 magnetization
augmentation part 6.0962368 magnetization
Broyden mixing:
rms(total) = 0.31034E-03 rms(broyden)= 0.31004E-03
rms(prec ) = 0.34406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
8.5723 5.5801 3.2163 2.5564 2.3121 1.5544 1.5544 1.3287 1.0324 1.0324
0.3993 0.3993 1.0196 1.0196 0.5446 0.8768 0.8768 1.0005 1.0005 1.0046
0.8339 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.57530726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74988158
PAW double counting = 18903.19021919 -18758.61709532
entropy T*S EENTRO = 0.03939742
eigenvalues EBANDS = -2127.69139834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93987316 eV
energy without entropy = -381.97927058 energy(sigma->0) = -381.95300563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6662495E-04 (-0.2811211E-06)
number of electron 184.0000044 magnetization
augmentation part 6.0962501 magnetization
Broyden mixing:
rms(total) = 0.25661E-03 rms(broyden)= 0.25650E-03
rms(prec ) = 0.28487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7412
8.5732 5.7770 3.3077 2.5820 2.2911 1.5521 1.5521 1.5480 1.0180 1.0180
0.3993 0.3993 0.9995 0.9995 1.0799 1.0799 0.8943 0.8943 0.5446 0.9632
0.8618 0.8618 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.58408039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74981445
PAW double counting = 18903.10329491 -18758.53022517
entropy T*S EENTRO = 0.03939348
eigenvalues EBANDS = -2127.68256664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93993978 eV
energy without entropy = -381.97933326 energy(sigma->0) = -381.95307094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3321461E-04 (-0.1808802E-06)
number of electron 184.0000044 magnetization
augmentation part 6.0962545 magnetization
Broyden mixing:
rms(total) = 0.12550E-03 rms(broyden)= 0.12506E-03
rms(prec ) = 0.14268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7598
8.5849 6.0308 3.6177 2.6280 2.3182 1.6627 1.5506 1.5506 1.0376 1.0376
1.2132 1.2132 0.3993 0.3993 1.1511 1.1511 0.5446 0.8966 0.8966 0.9209
0.9209 0.8758 0.8171 0.8171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.59369450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74994209
PAW double counting = 18903.23613252 -18758.66314819
entropy T*S EENTRO = 0.03939900
eigenvalues EBANDS = -2127.67303349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93997300 eV
energy without entropy = -381.97937200 energy(sigma->0) = -381.95310600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2560339E-04 (-0.1580933E-06)
number of electron 184.0000044 magnetization
augmentation part 6.0962327 magnetization
Broyden mixing:
rms(total) = 0.15322E-03 rms(broyden)= 0.15312E-03
rms(prec ) = 0.16390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
8.5914 6.1744 3.6023 2.3951 2.3951 2.1476 1.3904 1.3904 1.1430 1.1430
1.0225 1.0225 1.1536 1.1536 0.3993 0.3993 0.9488 0.9488 0.5446 0.8970
0.8970 0.9051 0.9051 0.8353 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.60221748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75009236
PAW double counting = 18903.33668658 -18758.76376277
entropy T*S EENTRO = 0.03939738
eigenvalues EBANDS = -2127.66462425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93999860 eV
energy without entropy = -381.97939599 energy(sigma->0) = -381.95313106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4131496E-05 (-0.3855448E-07)
number of electron 184.0000044 magnetization
augmentation part 6.0962327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14803.72272398
-Hartree energ DENC = -21164.60158077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75001778
PAW double counting = 18903.36627179 -18758.79332253
entropy T*S EENTRO = 0.03939623
eigenvalues EBANDS = -2127.66521481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94000273 eV
energy without entropy = -381.97939896 energy(sigma->0) = -381.95313481
--------------------------------------------------------------------------------------------------------
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 -57.4608 2 -57.3181 3 -57.9124 4 -57.6524 5 -57.5784
6 -58.0828 7 -92.9133 8 -93.4157 9 -92.8283 10 -92.8265
11 -92.7659 12 -93.1676 13 -93.6406 14 -93.2452 15 -92.7979
16 -93.0309 17 -79.2372 18 -79.4775 19 -80.3684 20 -80.1705
21 -79.5718 22 -79.9523 23 -80.5148 24 -80.2835 25 -71.8840
26 -72.2973 27 -72.0551 28 -72.0650 29 -72.6380 30 -72.2871
31 -41.6084 32 -41.5044 33 -43.2850 34 -41.1258 35 -41.0844
36 -41.1869 37 -41.7165 38 -41.7498 39 -41.6772 40 -44.6703
41 -44.5990 42 -39.4731 43 -39.7244 44 -39.6437 45 -39.9515
46 -39.5998 47 -39.8534 48 -42.9904 49 -42.9920 50 -41.4968
51 -42.4446 52 -41.8712 53 -41.8098 54 -43.5237 55 -41.4889
56 -41.2232 57 -41.2230 58 -41.8369 59 -41.8583 60 -41.7814
61 -44.8380 62 -44.7976 63 -39.8691 64 -40.0011 65 -39.8378
66 -39.7506 67 -39.9247 68 -39.9212 69 -43.3473 70 -43.3122
71 -43.0126 72 -43.0374
E-fermi : -5.2188 XC(G=0): -1.0303 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0819 2.00000
2 -24.9391 2.00000
3 -24.5420 2.00000
4 -24.3757 2.00000
5 -24.2459 2.00000
6 -23.8904 2.00000
7 -23.6861 2.00000
8 -23.3598 2.00000
9 -20.8453 2.00000
10 -20.5010 2.00000
11 -20.4329 2.00000
12 -20.0769 2.00000
13 -19.6564 2.00000
14 -19.1660 2.00000
15 -17.4233 2.00000
16 -17.1562 2.00000
17 -16.9118 2.00000
18 -16.6186 2.00000
19 -16.3720 2.00000
20 -16.1854 2.00000
21 -13.7841 2.00000
22 -13.5085 2.00000
23 -13.4698 2.00000
24 -13.1109 2.00000
25 -12.9340 2.00000
26 -12.7074 2.00000
27 -12.5628 2.00000
28 -12.4388 2.00000
29 -12.2907 2.00000
30 -11.9637 2.00000
31 -11.7792 2.00000
32 -11.7417 2.00000
33 -11.4265 2.00000
34 -11.4102 2.00000
35 -11.3686 2.00000
36 -10.6690 2.00000
37 -10.5854 2.00000
38 -10.4079 2.00000
39 -10.2044 2.00000
40 -10.0864 2.00000
41 -10.0655 2.00000
42 -9.8986 2.00000
43 -9.8616 2.00000
44 -9.8380 2.00000
45 -9.7246 2.00000
46 -9.6659 2.00000
47 -9.5907 2.00000
48 -9.5583 2.00000
49 -9.4842 2.00000
50 -9.3441 2.00000
51 -9.3056 2.00000
52 -9.0968 2.00000
53 -9.0619 2.00000
54 -9.0011 2.00000
55 -8.9250 2.00000
56 -8.8838 2.00000
57 -8.8215 2.00000
58 -8.7410 2.00000
59 -8.5916 2.00000
60 -8.4792 2.00000
61 -8.4380 2.00000
62 -8.2680 2.00000
63 -8.1989 2.00000
64 -8.1828 2.00000
65 -7.9851 2.00000
66 -7.9600 2.00000
67 -7.8919 2.00000
68 -7.7945 2.00000
69 -7.7606 2.00000
70 -7.7097 2.00000
71 -7.5217 2.00000
72 -7.4922 2.00000
73 -7.3860 2.00000
74 -7.2945 2.00000
75 -7.2669 2.00000
76 -7.1062 2.00000
77 -7.0832 2.00000
78 -6.9111 2.00000
79 -6.8967 2.00000
80 -6.8285 2.00000
81 -6.7713 2.00000
82 -6.6257 2.00000
83 -6.5978 2.00000
84 -6.4029 2.00000
85 -6.2414 2.00000
86 -5.9709 2.00000
87 -5.8214 2.00017
88 -5.7193 2.00229
89 -5.6721 2.00617
90 -5.4231 2.05438
91 -5.3876 2.00080
92 -5.3637 1.93619
93 -0.8532 -0.00000
94 -0.7199 -0.00000
95 -0.4882 -0.00000
96 -0.3372 -0.00000
97 -0.2377 -0.00000
98 -0.1549 -0.00000
99 -0.0954 -0.00000
100 0.0004 -0.00000
101 0.1382 0.00000
102 0.1868 0.00000
103 0.2048 0.00000
104 0.3294 0.00000
105 0.3674 0.00000
106 0.3854 0.00000
107 0.4682 0.00000
108 0.4866 0.00000
109 0.4997 0.00000
110 0.5852 0.00000
111 0.5923 0.00000
112 0.6571 0.00000
113 0.6869 0.00000
114 0.6992 0.00000
115 0.7541 0.00000
116 0.7626 0.00000
117 0.7970 0.00000
118 0.8212 0.00000
119 0.8380 0.00000
120 0.8788 0.00000
121 0.9005 0.00000
122 0.9093 0.00000
123 0.9776 0.00000
124 1.0080 0.00000
125 1.0476 0.00000
126 1.0625 0.00000
127 1.0799 0.00000
128 1.0930 0.00000
129 1.1593 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
10.173 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.527 17.986 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.310 0.001 -0.003 8.433 -0.003 0.005
0.003 0.004 0.001 -4.307 0.001 -0.003 8.428 -0.002
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.421
-0.004 -0.005 8.433 -0.003 0.005 -18.636 0.005 -0.010
-0.010 -0.014 -0.003 8.428 -0.002 0.005 -18.627 0.003
0.003 0.004 0.005 -0.002 8.421 -0.010 0.003 -18.613
total augmentation occupancy for first ion, spin component: 1
7.279 -3.089 0.096 0.198 -0.032 0.014 0.031 -0.005
-3.089 1.338 -0.073 -0.157 0.032 -0.008 -0.017 0.003
0.096 -0.073 1.591 -0.001 -0.006 0.138 -0.003 0.006
0.198 -0.157 -0.001 1.588 0.003 -0.003 0.131 -0.002
-0.032 0.032 -0.006 0.003 1.609 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4720.54227 4351.48673 5731.68113 606.03073 -492.11719 1202.02461
Hartree 6712.21526 6470.75148 7981.63470 553.77348 -425.86869 1179.73326
E(xc) -723.11909 -723.55954 -723.52860 0.07684 -0.37809 -0.18007
Local -13418.99902-12814.15830-15686.95351 -1161.60780 898.79818 -2384.27040
n-local -62.81698 -59.59880 -59.65345 -1.60784 1.83504 -1.92277
augment 10.60135 10.07418 9.73342 -0.16501 1.28305 -0.03726
Kinetic 2742.48920 2739.11765 2720.35189 7.19149 17.53758 7.32286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3242621 -13.1238536 -13.9716779 3.6918996 1.0898779 2.6702131
in kB -1.1258433 -2.3363045 -2.4872340 0.6572309 0.1940197 0.4753505
external PRESSURE = -1.9831272 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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0.611E+02 0.184E+03 0.261E+02 -.607E+02 -.181E+03 -.258E+02 -.424E+00 -.315E+01 -.334E+00 0.265E-03 0.157E-03 0.115E-03
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-.322E+02 -.895E+02 0.877E+02 0.339E+02 0.958E+02 -.928E+02 -.170E+01 -.635E+01 0.508E+01 -.116E-04 -.546E-05 -.955E-04
-.372E+02 -.899E+02 -.733E+02 0.375E+02 0.961E+02 0.794E+02 -.296E+00 -.599E+01 -.597E+01 -.366E-04 0.560E-04 0.136E-03
-.466E+02 0.148E+02 0.522E+02 0.473E+02 -.150E+02 -.549E+02 -.643E+00 0.111E+00 0.293E+01 0.587E-04 0.138E-03 -.597E-04
-.726E+02 0.266E+02 -.190E+02 0.752E+02 -.276E+02 0.208E+02 -.250E+01 0.804E+00 -.172E+01 0.545E-04 0.613E-04 0.407E-04
0.360E+02 0.453E+02 0.495E+00 -.387E+02 -.467E+02 0.498E+00 0.264E+01 0.133E+01 -.961E+00 -.241E-03 0.370E-04 0.465E-04
0.549E+01 0.164E+01 0.532E+02 -.602E+01 0.903E-01 -.556E+02 0.543E+00 -.177E+01 0.246E+01 -.151E-03 0.180E-03 -.104E-03
0.343E+02 -.229E+01 -.292E+02 -.365E+02 0.425E+01 0.294E+02 0.234E+01 -.199E+01 -.249E+00 -.115E-03 0.592E-04 0.295E-04
0.169E+02 0.581E+02 -.250E+02 -.178E+02 -.608E+02 0.253E+02 0.108E+01 0.281E+01 -.325E+00 -.748E-04 -.575E-06 0.587E-04
-.280E+02 -.569E+02 -.579E+02 0.292E+02 0.638E+02 0.598E+02 -.118E+01 -.689E+01 -.190E+01 0.198E-05 0.113E-03 0.606E-04
-.763E+02 0.575E+02 -.472E+02 0.818E+02 -.615E+02 0.489E+02 -.561E+01 0.409E+01 -.171E+01 0.646E-04 -.171E-04 0.539E-04
-.711E+02 0.112E+02 0.649E+02 0.763E+02 -.954E+01 -.697E+02 -.517E+01 -.162E+01 0.476E+01 0.347E-03 0.156E-03 -.312E-03
-.354E+02 0.839E+02 -.325E+02 0.374E+02 -.894E+02 0.368E+02 -.193E+01 0.544E+01 -.431E+01 0.118E-03 -.317E-03 0.306E-03
-----------------------------------------------------------------------------------------------
0.294E+02 -.472E+02 -.356E+02 0.377E-12 0.114E-12 0.711E-13 -.294E+02 0.472E+02 0.356E+02 -.120E-02 0.212E-02 0.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51176 10.53169 4.92966 -0.029803 -0.031216 -0.010017
8.07613 7.92243 4.21670 -0.034462 -0.024472 0.006680
4.16460 9.10320 3.45262 -0.002764 -0.000611 -0.016559
19.45874 12.82883 7.24964 0.395450 0.165714 0.189098
16.78843 11.70607 7.64801 -1.381206 -0.943687 -1.054890
17.79645 15.52604 7.24116 0.029071 -0.062074 -0.025278
8.12251 9.78653 4.30735 0.143901 0.034507 0.054021
5.11280 10.69503 3.71877 0.064461 -0.044990 0.095050
10.85562 10.78901 5.44529 -0.461378 -0.147424 -0.213716
13.35536 9.40911 5.24560 0.552065 1.309593 0.733707
11.28499 8.41767 7.34263 -0.179495 -0.103581 -0.320224
18.30750 11.55910 6.63936 -0.390471 0.025488 -0.629364
19.24945 14.53708 6.56363 0.080207 0.108500 -0.016813
19.03616 8.44423 6.49221 0.000995 -0.108556 -0.539019
17.07817 6.43114 5.43441 -0.153323 -0.349815 -0.641464
16.91845 7.34841 8.37260 -0.538244 -0.453212 -1.182285
8.49536 10.40695 2.82118 -0.069225 0.066362 -0.070787
9.30774 10.22916 5.37123 -0.340407 -0.010025 0.054150
5.84990 11.24044 2.31887 -0.099437 0.039381 -0.127172
4.04867 11.89766 4.14690 -0.249890 0.119907 0.073571
17.93392 11.71219 5.00583 0.316148 0.153610 0.525204
18.79239 10.01356 6.89079 0.252728 -0.021684 0.137915
19.13784 14.29211 4.90868 -0.002351 0.041330 0.081502
20.65381 15.39300 6.80341 0.079642 0.037064 -0.201516
11.83412 9.47904 6.06132 -0.179789 -0.269144 -0.075588
10.41369 9.18112 8.62209 0.164309 -0.022451 -0.027327
13.55838 11.21063 5.00310 4.526885 -1.191108 0.091938
17.65569 7.40726 6.73718 0.177799 0.553144 1.126935
17.98501 7.72074 9.62647 0.729426 0.135041 0.662628
18.10981 5.16309 4.84330 -0.189809 0.225599 0.116048
6.16725 9.96062 5.80820 -0.008480 0.010159 0.027280
6.75755 11.54802 5.28678 -0.024169 -0.016200 -0.005308
7.74660 10.85511 2.37181 0.058296 -0.060932 0.049677
7.91674 7.45447 5.19808 -0.013121 0.009555 0.057600
9.02448 7.53464 3.81613 0.013379 0.023695 -0.023355
7.27100 7.58915 3.54493 -0.008167 -0.032090 -0.027689
3.36787 9.23605 2.70438 0.003619 -0.026065 -0.005289
3.69631 8.75905 4.38926 0.008834 0.007649 -0.021260
4.82896 8.29939 3.10251 -0.008942 -0.010432 -0.015277
5.28315 11.68436 1.66569 0.058523 -0.030016 0.041193
3.19312 11.64931 4.53441 0.134300 0.010483 -0.062144
11.34652 11.17632 4.10728 -0.327508 -0.001935 -0.124296
10.84914 11.95188 6.37681 0.037327 0.032022 0.064338
14.26817 8.58449 6.16617 -0.171893 0.388342 -0.400889
13.53888 8.91382 3.86897 -0.254862 -0.352040 -0.283340
10.34806 7.42624 6.73167 0.005046 -0.046523 0.160541
12.49313 7.74816 7.90354 -0.011033 0.029533 0.031364
9.47510 9.52111 8.43784 -0.135821 0.019446 -0.021979
10.89355 9.80687 9.26436 0.032324 0.012906 0.040317
14.70496 11.26843 4.75984 -3.431415 0.311556 0.583847
13.50055 11.62227 5.95730 0.262828 -0.011868 -0.347345
19.21539 12.82145 8.33004 0.397177 0.120297 -0.086263
20.48802 12.49234 7.08479 0.334695 0.208558 0.121301
18.36345 12.49223 4.57812 -0.238343 -0.219342 0.251930
16.72330 11.60953 8.74501 0.339550 0.171725 -0.284524
16.48861 10.68005 7.22041 -0.925061 1.093546 0.647939
16.12499 12.52897 7.25086 0.277807 -0.854865 0.429480
17.77050 16.53743 6.80073 0.043387 -0.066087 0.010070
17.85960 15.64179 8.33673 0.033852 -0.017433 -0.060304
16.82568 15.05452 7.02205 0.064016 -0.041299 -0.019842
19.33668 15.04919 4.33589 -0.002337 0.022171 -0.031873
20.65924 16.07028 7.48921 0.012529 0.210936 0.167075
19.36059 8.35636 5.02119 0.007807 -0.052895 0.218876
20.20963 8.04817 7.30639 0.084488 -0.172222 0.082190
15.82276 5.79426 5.92128 -0.017203 -0.020569 0.030910
16.82810 7.29083 4.23790 0.008276 -0.036918 0.042607
15.79756 8.33224 8.49288 0.092961 -0.034930 -0.051512
16.40093 5.94535 8.53077 0.088568 0.189006 0.018463
18.15757 8.68793 9.88403 -0.017696 0.042891 0.050687
18.79063 7.14077 9.85979 -0.113938 0.045040 -0.044635
18.84920 5.39513 4.18617 0.055889 -0.003811 -0.035287
18.39336 4.40492 5.45690 0.043477 -0.082231 0.028296
-----------------------------------------------------------------------------------
total drift: -0.013552 -0.036707 -0.005714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.9400027340 eV
energy without entropy= -381.9793989620 energy(sigma->0) = -381.95313481
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.495 0.013 2.180
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.675 1.516 0.014 2.205
5 0.669 1.487 0.016 2.173
6 0.671 1.498 0.017 2.186
7 0.667 0.962 0.335 1.964
8 0.673 0.963 0.322 1.958
9 0.682 0.968 0.271 1.921
10 0.684 0.960 0.215 1.859
11 0.679 0.981 0.235 1.895
12 0.669 0.981 0.352 2.002
13 0.671 0.959 0.319 1.949
14 0.673 0.964 0.276 1.912
15 0.679 0.986 0.241 1.906
16 0.680 0.979 0.236 1.895
17 1.244 2.949 0.010 4.203
18 1.236 2.974 0.005 4.215
19 1.242 2.952 0.010 4.204
20 1.244 2.946 0.010 4.201
21 1.244 2.932 0.010 4.186
22 1.233 2.987 0.004 4.225
23 1.242 2.951 0.010 4.203
24 1.245 2.950 0.011 4.205
25 0.975 2.204 0.006 3.185
26 0.965 2.233 0.014 3.212
27 1.004 2.073 0.014 3.091
28 0.975 2.190 0.006 3.170
29 0.962 2.252 0.014 3.228
30 0.965 2.229 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.153
44 0.147 0.001 0.000 0.147
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.131 0.002 0.000 0.134
51 0.158 0.004 0.000 0.162
52 0.158 0.002 0.000 0.161
53 0.160 0.002 0.000 0.162
54 0.147 0.006 0.000 0.153
55 0.159 0.002 0.000 0.162
56 0.153 0.002 0.000 0.155
57 0.156 0.002 0.000 0.158
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.157 0.006 0.000 0.163
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.64 3.04 91.78
total amount of memory used by VASP MPI-rank0 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 687.906
User time (sec): 620.241
System time (sec): 67.665
Elapsed time (sec): 689.485
Maximum memory used (kb): 1292892.
Average memory used (kb): N/A
Minor page faults: 357215
Major page faults: 0
Voluntary context switches: 11410