iterations/neb0_image06_iter53_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:11:18
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 0.328- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.139 0.455 0.230- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.649 0.641 0.484- 53 1.10 52 1.10 12 1.85 13 1.86
5 0.556 0.582 0.504- 56 1.09 55 1.09 57 1.11 12 1.84
6 0.594 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 1.67 19 1.67 1 1.86 3 1.87
9 0.361 0.539 0.362- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.447 0.472 0.352- 44 1.50 45 1.50 25 1.73 27 1.75
11 0.376 0.421 0.488- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.609 0.577 0.442- 22 1.64 21 1.65 5 1.84 4 1.85
13 0.642 0.727 0.438- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.635 0.422 0.432- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.569 0.321 0.362- 66 1.48 65 1.49 30 1.73 28 1.77
16 0.564 0.367 0.557- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.283 0.521 0.188- 33 0.98 7 1.65
18 0.310 0.511 0.358- 7 1.65 9 1.65
19 0.195 0.562 0.154- 40 0.97 8 1.67
20 0.135 0.595 0.276- 41 0.97 8 1.67
21 0.599 0.585 0.334- 54 0.98 12 1.65
22 0.627 0.501 0.460- 12 1.64 14 1.65
23 0.638 0.715 0.328- 61 0.97 13 1.68
24 0.689 0.770 0.454- 62 0.97 13 1.67
25 0.395 0.474 0.403- 10 1.73 9 1.75 11 1.75
26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73
27 0.459 0.557 0.342- 50 1.01 51 1.02 10 1.75
28 0.589 0.371 0.451- 14 1.74 16 1.76 15 1.77
29 0.600 0.386 0.643- 69 1.02 70 1.02 16 1.72
30 0.604 0.259 0.324- 71 1.02 72 1.02 15 1.73
31 0.205 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 0.346- 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 0.292- 3 1.10
39 0.161 0.415 0.206- 3 1.10
40 0.176 0.584 0.110- 19 0.97
41 0.106 0.583 0.302- 20 0.97
42 0.378 0.559 0.273- 9 1.48
43 0.361 0.597 0.425- 9 1.50
44 0.475 0.429 0.410- 10 1.50
45 0.450 0.446 0.259- 10 1.50
46 0.345 0.371 0.449- 11 1.49
47 0.416 0.388 0.527- 11 1.49
48 0.316 0.476 0.562- 26 1.02
49 0.363 0.490 0.617- 26 1.02
50 0.490 0.565 0.318- 27 1.01
51 0.456 0.581 0.403- 27 1.02
52 0.642 0.642 0.556- 4 1.10
53 0.683 0.625 0.473- 4 1.10
54 0.612 0.625 0.306- 21 0.98
55 0.557 0.580 0.577- 5 1.09
56 0.541 0.537 0.478- 5 1.09
57 0.536 0.626 0.483- 5 1.11
58 0.593 0.827 0.454- 6 1.10
59 0.596 0.782 0.556- 6 1.10
60 0.561 0.752 0.468- 6 1.10
61 0.645 0.752 0.289- 23 0.97
62 0.689 0.804 0.500- 24 0.97
63 0.646 0.417 0.336- 14 1.49
64 0.674 0.402 0.487- 14 1.49
65 0.528 0.289 0.395- 15 1.49
66 0.561 0.364 0.283- 15 1.48
67 0.527 0.416 0.566- 16 1.50
68 0.547 0.298 0.569- 16 1.49
69 0.606 0.435 0.660- 29 1.02
70 0.627 0.357 0.658- 29 1.02
71 0.629 0.270 0.280- 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)
0.216662290 0.526583340 0.328225600
0.268850430 0.396122740 0.280549450
0.138570530 0.455277850 0.229730360
0.648558590 0.640704370 0.484006440
0.556197700 0.582119640 0.504216120
0.593605690 0.776104270 0.483132550
0.270535870 0.489435030 0.286714860
0.170082870 0.534949670 0.247617540
0.361307370 0.539084710 0.362316380
0.446617280 0.472404840 0.352337400
0.375946360 0.421031250 0.487650920
0.608880860 0.577234970 0.441729260
0.642166080 0.726711470 0.438346780
0.634869310 0.422178130 0.432385260
0.569258720 0.321364110 0.361712410
0.564253660 0.366897070 0.557225010
0.282990200 0.520788440 0.187757400
0.309591370 0.511456280 0.358051630
0.194589620 0.561840800 0.153962910
0.134560010 0.595439530 0.275777720
0.598802790 0.585418800 0.333956330
0.626885160 0.500913910 0.460371180
0.637950500 0.714927000 0.327981300
0.688998150 0.770124790 0.453611630
0.394589050 0.473988530 0.402559720
0.347073390 0.459161680 0.573667680
0.458591800 0.557484770 0.342215560
0.588974910 0.371116020 0.451235830
0.599772420 0.385981820 0.643450890
0.603996630 0.258579000 0.323953280
0.205283430 0.498094970 0.386957620
0.224887740 0.577355630 0.352135500
0.257883230 0.542733670 0.157779820
0.263589730 0.372929800 0.346226430
0.300543630 0.376937640 0.253761960
0.242068500 0.379327450 0.235690100
0.112034850 0.461733090 0.179867490
0.122979600 0.437963740 0.292066310
0.160705800 0.415078260 0.206330140
0.175863010 0.584274070 0.110467100
0.106189680 0.582600080 0.301697620
0.377564200 0.558775880 0.272911520
0.361339500 0.597497110 0.424516180
0.475302540 0.429152130 0.410184690
0.450494240 0.446143050 0.259178740
0.344523710 0.371101350 0.448844010
0.415968980 0.387550370 0.526637600
0.315619130 0.476049550 0.562205020
0.362926120 0.490245360 0.617121160
0.489686350 0.565380860 0.317839000
0.455934870 0.581190580 0.402510520
0.641649800 0.641515070 0.556319310
0.683319980 0.624923550 0.473467310
0.612268460 0.624639220 0.306087930
0.556988320 0.579817560 0.576673060
0.541257280 0.536712510 0.477935740
0.536367340 0.626475150 0.482987910
0.592710650 0.826667360 0.453911890
0.595683220 0.781943620 0.556148980
0.561271000 0.752413370 0.468436310
0.644813600 0.752479400 0.289445420
0.689012830 0.803742030 0.499965500
0.645689800 0.417432330 0.335594050
0.673978510 0.401663780 0.487476670
0.527605480 0.289448300 0.395150280
0.561207390 0.364401960 0.282817080
0.527024560 0.416438000 0.565695970
0.547065060 0.297562900 0.568953940
0.605733270 0.434639430 0.659518420
0.626805480 0.356944000 0.657694560
0.628625710 0.269648300 0.279686800
0.613481730 0.220255720 0.364462810
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)
0.21666229 0.52658334 0.32822560
0.26885043 0.39612274 0.28054945
0.13857053 0.45527785 0.22973036
0.64855859 0.64070437 0.48400644
0.55619770 0.58211964 0.50421612
0.59360569 0.77610427 0.48313255
0.27053587 0.48943503 0.28671486
0.17008287 0.53494967 0.24761754
0.36130737 0.53908471 0.36231638
0.44661728 0.47240484 0.35233740
0.37594636 0.42103125 0.48765092
0.60888086 0.57723497 0.44172926
0.64216608 0.72671147 0.43834678
0.63486931 0.42217813 0.43238526
0.56925872 0.32136411 0.36171241
0.56425366 0.36689707 0.55722501
0.28299020 0.52078844 0.18775740
0.30959137 0.51145628 0.35805163
0.19458962 0.56184080 0.15396291
0.13456001 0.59543953 0.27577772
0.59880279 0.58541880 0.33395633
0.62688516 0.50091391 0.46037118
0.63795050 0.71492700 0.32798130
0.68899815 0.77012479 0.45361163
0.39458905 0.47398853 0.40255972
0.34707339 0.45916168 0.57366768
0.45859180 0.55748477 0.34221556
0.58897491 0.37111602 0.45123583
0.59977242 0.38598182 0.64345089
0.60399663 0.25857900 0.32395328
0.20528343 0.49809497 0.38695762
0.22488774 0.57735563 0.35213550
0.25788323 0.54273367 0.15777982
0.26358973 0.37292980 0.34622643
0.30054363 0.37693764 0.25376196
0.24206850 0.37932745 0.23569010
0.11203485 0.46173309 0.17986749
0.12297960 0.43796374 0.29206631
0.16070580 0.41507826 0.20633014
0.17586301 0.58427407 0.11046710
0.10618968 0.58260008 0.30169762
0.37756420 0.55877588 0.27291152
0.36133950 0.59749711 0.42451618
0.47530254 0.42915213 0.41018469
0.45049424 0.44614305 0.25917874
0.34452371 0.37110135 0.44884401
0.41596898 0.38755037 0.52663760
0.31561913 0.47604955 0.56220502
0.36292612 0.49024536 0.61712116
0.48968635 0.56538086 0.31783900
0.45593487 0.58119058 0.40251052
0.64164980 0.64151507 0.55631931
0.68331998 0.62492355 0.47346731
0.61226846 0.62463922 0.30608793
0.55698832 0.57981756 0.57667306
0.54125728 0.53671251 0.47793574
0.53636734 0.62647515 0.48298791
0.59271065 0.82666736 0.45391189
0.59568322 0.78194362 0.55614898
0.56127100 0.75241337 0.46843631
0.64481360 0.75247940 0.28944542
0.68901283 0.80374203 0.49996550
0.64568980 0.41743233 0.33559405
0.67397851 0.40166378 0.48747667
0.52760548 0.28944830 0.39515028
0.56120739 0.36440196 0.28281708
0.52702456 0.41643800 0.56569597
0.54706506 0.29756290 0.56895394
0.60573327 0.43463943 0.65951842
0.62680548 0.35694400 0.65769456
0.62862571 0.26964830 0.27968680
0.61348173 0.22025572 0.36446281
position of ions in cartesian coordinates (Angst):
6.49986870 10.53166680 4.92338400
8.06551290 7.92245480 4.20824175
4.15711590 9.10555700 3.44595540
19.45675770 12.81408740 7.26009660
16.68593100 11.64239280 7.56324180
17.80817070 15.52208540 7.24698825
8.11607610 9.78870060 4.30072290
5.10248610 10.69899340 3.71426310
10.83922110 10.78169420 5.43474570
13.39851840 9.44809680 5.28506100
11.27839080 8.42062500 7.31476380
18.26642580 11.54469940 6.62593890
19.26498240 14.53422940 6.57520170
19.04607930 8.44356260 6.48577890
17.07776160 6.42728220 5.42568615
16.92760980 7.33794140 8.35837515
8.48970600 10.41576880 2.81636100
9.28774110 10.22912560 5.37077445
5.83768860 11.23681600 2.30944365
4.03680030 11.90879060 4.13666580
17.96408370 11.70837600 5.00934495
18.80655480 10.01827820 6.90556770
19.13851500 14.29854000 4.91971950
20.66994450 15.40249580 6.80417445
11.83767150 9.47977060 6.03839580
10.41220170 9.18323360 8.60501520
13.75775400 11.14969540 5.13323340
17.66924730 7.42232040 6.76853745
17.99317260 7.71963640 9.65176335
18.11989890 5.17158000 4.85929920
6.15850290 9.96189940 5.80436430
6.74663220 11.54711260 5.28203250
7.73649690 10.85467340 2.36669730
7.90769190 7.45859600 5.19339645
9.01630890 7.53875280 3.80642940
7.26205500 7.58654900 3.53535150
3.36104550 9.23466180 2.69801235
3.68938800 8.75927480 4.38099465
4.82117400 8.30156520 3.09495210
5.27589030 11.68548140 1.65700650
3.18569040 11.65200160 4.52546430
11.32692600 11.17551760 4.09367280
10.84018500 11.94994220 6.36774270
14.25907620 8.58304260 6.15277035
13.51482720 8.92286100 3.88768110
10.33571130 7.42202700 6.73266015
12.47906940 7.75100740 7.89956400
9.46857390 9.52099100 8.43307530
10.88778360 9.80490720 9.25681740
14.69059050 11.30761720 4.76758500
13.67804610 11.62381160 6.03765780
19.24949400 12.83030140 8.34478965
20.49959940 12.49847100 7.10200965
18.36805380 12.49278440 4.59131895
16.70964960 11.59635120 8.65009590
16.23771840 10.73425020 7.16903610
16.09102020 12.52950300 7.24481865
17.78131950 16.53334720 6.80867835
17.87049660 15.63887240 8.34223470
16.83813000 15.04826740 7.02654465
19.34440800 15.04958800 4.34168130
20.67038490 16.07484060 7.49948250
19.37069400 8.34864660 5.03391075
20.21935530 8.03327560 7.31215005
15.82816440 5.78896600 5.92725420
16.83622170 7.28803920 4.24225620
15.81073680 8.32876000 8.48543955
16.41195180 5.95125800 8.53430910
18.17199810 8.69278860 9.89277630
18.80416440 7.13888000 9.86541840
18.85877130 5.39296600 4.19530200
18.40445190 4.40511440 5.46694215
--------------------------------------------------------------------------------------------------------
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 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 1430 (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) : 0.1448828E+04 (-0.4423749E+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 = 14815.98018513
-Hartree energ DENC = -20331.52140890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14679558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03717198
eigenvalues EBANDS = -1105.66469879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.82799719 eV
energy without entropy = 1448.79082521 energy(sigma->0) = 1448.81560653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218289E+04 (-0.1141595E+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 = 14815.98018513
-Hartree energ DENC = -20331.52140890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14679558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05917733
eigenvalues EBANDS = -2323.97600746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.53869387 eV
energy without entropy = 230.47951654 energy(sigma->0) = 230.51896809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5985412E+03 (-0.5952683E+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 = 14815.98018513
-Hartree energ DENC = -20331.52140890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14679558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02082319
eigenvalues EBANDS = -2922.47886987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.00252268 eV
energy without entropy = -368.02334587 energy(sigma->0) = -368.00946374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6523497E+02 (-0.6500394E+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 = 14815.98018513
-Hartree energ DENC = -20331.52140890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14679558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03102278
eigenvalues EBANDS = -2987.72403593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.23748915 eV
energy without entropy = -433.26851193 energy(sigma->0) = -433.24783007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1437460E+01 (-0.1434926E+01)
number of electron 184.0000031 magnetization
augmentation part 8.2904032 magnetization
Broyden mixing:
rms(total) = 0.42742E+01 rms(broyden)= 0.42717E+01
rms(prec ) = 0.44346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -20331.52140890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14679558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03154959
eigenvalues EBANDS = -2989.16202322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.67494963 eV
energy without entropy = -434.70649922 energy(sigma->0) = -434.68546616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599858E+02 (-0.1512966E+02)
number of electron 184.0000029 magnetization
augmentation part 6.3761678 magnetization
Broyden mixing:
rms(total) = 0.20873E+01 rms(broyden)= 0.20865E+01
rms(prec ) = 0.21254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1461
1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -20761.15472912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47568326
PAW double counting = 10142.35260610 -9996.88059700
entropy T*S EENTRO = 0.04015279
eigenvalues EBANDS = -2533.73137942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.67637266 eV
energy without entropy = -388.71652545 energy(sigma->0) = -388.68975692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3440107E+01 (-0.1312614E+01)
number of electron 184.0000031 magnetization
augmentation part 6.0937390 magnetization
Broyden mixing:
rms(total) = 0.10437E+01 rms(broyden)= 0.10435E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2865 1.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -20902.52550490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57533288
PAW double counting = 15041.58390170 -14896.81304589
entropy T*S EENTRO = 0.02567425
eigenvalues EBANDS = -2396.30451428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23626551 eV
energy without entropy = -385.26193976 energy(sigma->0) = -385.24482359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1472050E+01 (-0.2256684E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1852689 magnetization
Broyden mixing:
rms(total) = 0.43255E+00 rms(broyden)= 0.43250E+00
rms(prec ) = 0.45170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2602 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -20977.24175632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.61968355
PAW double counting = 17304.47077931 -17159.92124228
entropy T*S EENTRO = 0.03395655
eigenvalues EBANDS = -2323.94752703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.76421549 eV
energy without entropy = -383.79817204 energy(sigma->0) = -383.77553434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5669924E+00 (-0.1008373E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1617220 magnetization
Broyden mixing:
rms(total) = 0.10608E+00 rms(broyden)= 0.10599E+00
rms(prec ) = 0.12588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
2.3000 1.1221 0.9884 0.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21060.00139447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71333325
PAW double counting = 18979.84921518 -18835.59650669
entropy T*S EENTRO = 0.03392223
eigenvalues EBANDS = -2244.41768327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19722305 eV
energy without entropy = -383.23114528 energy(sigma->0) = -383.20853046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5657510E-01 (-0.1905760E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1483854 magnetization
Broyden mixing:
rms(total) = 0.99977E-01 rms(broyden)= 0.99824E-01
rms(prec ) = 0.11711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
2.3082 1.1417 0.9711 0.8085 0.8085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21081.25113570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29803662
PAW double counting = 19072.64311001 -18928.36318364
entropy T*S EENTRO = 0.04805415
eigenvalues EBANDS = -2223.73742012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14064796 eV
energy without entropy = -383.18870210 energy(sigma->0) = -383.15666601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1658740E-01 (-0.2809807E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1457395 magnetization
Broyden mixing:
rms(total) = 0.10224E+00 rms(broyden)= 0.10197E+00
rms(prec ) = 0.11942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
2.2347 1.4082 1.1288 1.1288 0.9072 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21088.36410821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43212132
PAW double counting = 19083.61574866 -18939.31061917
entropy T*S EENTRO = 0.05120398
eigenvalues EBANDS = -2216.77029786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12406056 eV
energy without entropy = -383.17526454 energy(sigma->0) = -383.14112855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2569430E-01 (-0.1186328E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1490085 magnetization
Broyden mixing:
rms(total) = 0.97962E-01 rms(broyden)= 0.97660E-01
rms(prec ) = 0.11166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
2.0036 2.0036 1.0808 1.0808 0.6740 0.6740 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21103.51219143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65026206
PAW double counting = 19065.02213840 -18920.65623471
entropy T*S EENTRO = 0.05005703
eigenvalues EBANDS = -2201.87428832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09836625 eV
energy without entropy = -383.14842328 energy(sigma->0) = -383.11505193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1626840E-01 (-0.1287799E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1486336 magnetization
Broyden mixing:
rms(total) = 0.58325E-01 rms(broyden)= 0.58025E-01
rms(prec ) = 0.71031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.2136 2.2136 1.1059 1.1059 0.6733 0.6733 0.3490 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21112.45000822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80537133
PAW double counting = 19058.49294650 -18914.10709218
entropy T*S EENTRO = 0.05592107
eigenvalues EBANDS = -2193.10112709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08209785 eV
energy without entropy = -383.13801892 energy(sigma->0) = -383.10073821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9442986E-02 (-0.1301218E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1445166 magnetization
Broyden mixing:
rms(total) = 0.38692E-01 rms(broyden)= 0.38616E-01
rms(prec ) = 0.49541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
2.5851 2.5851 1.1021 1.1021 0.9000 0.7733 0.7733 0.3163 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21123.20228113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98171992
PAW double counting = 19051.84888571 -18907.43951989
entropy T*S EENTRO = 0.04920531
eigenvalues EBANDS = -2182.53255552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07265487 eV
energy without entropy = -383.12186018 energy(sigma->0) = -383.08905664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4575889E-02 (-0.1444961E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1415968 magnetization
Broyden mixing:
rms(total) = 0.19722E-01 rms(broyden)= 0.19686E-01
rms(prec ) = 0.27824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
2.7181 2.7181 1.1350 1.1350 0.8662 0.8662 0.8379 0.7284 0.3169 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21141.01204243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25844705
PAW double counting = 19043.08536906 -18898.64997738
entropy T*S EENTRO = 0.05023740
eigenvalues EBANDS = -2165.02200342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06807898 eV
energy without entropy = -383.11831638 energy(sigma->0) = -383.08482478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5391436E-02 (-0.5717800E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1399142 magnetization
Broyden mixing:
rms(total) = 0.16006E-01 rms(broyden)= 0.15994E-01
rms(prec ) = 0.22321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1975
3.3182 2.5005 1.2345 1.2345 0.8638 0.8638 0.9629 0.7820 0.7820 0.3154
0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21148.71319174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33241399
PAW double counting = 19027.24841093 -18882.80526635
entropy T*S EENTRO = 0.04995651
eigenvalues EBANDS = -2157.40768448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07347041 eV
energy without entropy = -383.12342692 energy(sigma->0) = -383.09012258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8411046E-02 (-0.2344101E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1401467 magnetization
Broyden mixing:
rms(total) = 0.11540E-01 rms(broyden)= 0.11508E-01
rms(prec ) = 0.15999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
3.8174 2.4953 1.4394 1.4394 1.1541 0.9362 0.9362 0.9422 0.6921 0.6921
0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21157.09991500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39664501
PAW double counting = 19011.02257169 -18866.56970730
entropy T*S EENTRO = 0.05062410
eigenvalues EBANDS = -2149.10399068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08188146 eV
energy without entropy = -383.13250556 energy(sigma->0) = -383.09875616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1077199E-01 (-0.2140556E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1404108 magnetization
Broyden mixing:
rms(total) = 0.71000E-02 rms(broyden)= 0.70898E-02
rms(prec ) = 0.97472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
4.2490 2.5293 2.1123 1.1702 1.1702 0.9347 0.9347 0.9612 0.7632 0.6822
0.6822 0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21164.87062970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44217741
PAW double counting = 18999.13485728 -18854.67846457
entropy T*S EENTRO = 0.05066486
eigenvalues EBANDS = -2141.39314945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09265345 eV
energy without entropy = -383.14331831 energy(sigma->0) = -383.10954173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7518392E-02 (-0.1300695E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1402343 magnetization
Broyden mixing:
rms(total) = 0.52186E-02 rms(broyden)= 0.52167E-02
rms(prec ) = 0.68879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
5.2419 2.4916 2.4916 1.2665 1.2665 1.0861 1.0012 1.0012 0.7987 0.7987
0.6599 0.6599 0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21168.75405596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46000127
PAW double counting = 18997.18965269 -18852.73422177
entropy T*S EENTRO = 0.05054812
eigenvalues EBANDS = -2137.53398692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10017184 eV
energy without entropy = -383.15071995 energy(sigma->0) = -383.11702121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6999056E-02 (-0.5424739E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1394408 magnetization
Broyden mixing:
rms(total) = 0.37278E-02 rms(broyden)= 0.37266E-02
rms(prec ) = 0.47332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
5.9220 2.7695 2.4467 1.3435 1.3435 1.1967 0.9694 0.9694 0.9210 0.9210
0.7788 0.6719 0.6719 0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21171.83885942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47319842
PAW double counting = 19000.27518477 -18855.81982176
entropy T*S EENTRO = 0.05059053
eigenvalues EBANDS = -2134.46935416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10717089 eV
energy without entropy = -383.15776142 energy(sigma->0) = -383.12403440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5476490E-02 (-0.2564009E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1396907 magnetization
Broyden mixing:
rms(total) = 0.22675E-02 rms(broyden)= 0.22661E-02
rms(prec ) = 0.29971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
6.5471 2.9779 2.4472 1.3498 1.3498 1.2317 1.2317 1.0529 0.9817 0.9817
0.7545 0.7545 0.6668 0.6668 0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21173.09258612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46855142
PAW double counting = 19003.74332394 -18859.28658123
entropy T*S EENTRO = 0.05054483
eigenvalues EBANDS = -2133.21779095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11264738 eV
energy without entropy = -383.16319222 energy(sigma->0) = -383.12949566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4175823E-02 (-0.2350447E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1399007 magnetization
Broyden mixing:
rms(total) = 0.18215E-02 rms(broyden)= 0.18204E-02
rms(prec ) = 0.22707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
7.2087 3.3027 2.2359 2.2359 1.2929 1.2929 1.0577 1.0577 1.0716 1.0716
0.8428 0.8124 0.8124 0.6662 0.6662 0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21173.72950421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46273844
PAW double counting = 19006.69191606 -18862.23436766
entropy T*S EENTRO = 0.05055450
eigenvalues EBANDS = -2132.58005107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11682321 eV
energy without entropy = -383.16737771 energy(sigma->0) = -383.13367471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2813642E-02 (-0.1286015E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1397254 magnetization
Broyden mixing:
rms(total) = 0.11041E-02 rms(broyden)= 0.11033E-02
rms(prec ) = 0.14042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
7.5863 3.8043 2.4232 2.4232 1.3218 1.3218 1.1620 1.1620 1.0216 1.0216
0.8716 0.8716 0.8158 0.8158 0.6658 0.6658 0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.02000444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45720045
PAW double counting = 19008.72768002 -18864.27013146
entropy T*S EENTRO = 0.05051678
eigenvalues EBANDS = -2132.28678893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11963685 eV
energy without entropy = -383.17015363 energy(sigma->0) = -383.13647578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1513798E-02 (-0.8901447E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1395186 magnetization
Broyden mixing:
rms(total) = 0.97600E-03 rms(broyden)= 0.97513E-03
rms(prec ) = 0.11249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
7.9117 4.3408 2.5081 2.5081 1.4666 1.2858 1.2858 1.0372 1.0372 0.9758
0.9758 1.0160 1.0160 0.8129 0.8129 0.6657 0.6657 0.3153 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.15002367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45460884
PAW double counting = 19009.33550789 -18864.87822865
entropy T*S EENTRO = 0.05053115
eigenvalues EBANDS = -2132.15543694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12115065 eV
energy without entropy = -383.17168179 energy(sigma->0) = -383.13799436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7675819E-03 (-0.3035122E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1395515 magnetization
Broyden mixing:
rms(total) = 0.51968E-03 rms(broyden)= 0.51865E-03
rms(prec ) = 0.63726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6644
8.1343 4.8334 2.6103 2.6103 1.5198 1.3835 1.3835 1.0941 1.0941 1.1481
1.1481 0.3153 0.3153 0.9553 0.9553 0.6657 0.6657 0.8103 0.8103 0.8351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.20401964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45348568
PAW double counting = 19008.95080793 -18864.49363656
entropy T*S EENTRO = 0.05050119
eigenvalues EBANDS = -2132.10094756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12191823 eV
energy without entropy = -383.17241942 energy(sigma->0) = -383.13875196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3627059E-03 (-0.1850793E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1396099 magnetization
Broyden mixing:
rms(total) = 0.49178E-03 rms(broyden)= 0.49143E-03
rms(prec ) = 0.54880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
8.2153 5.1131 2.6538 2.6538 1.6797 1.6797 1.0257 1.0257 1.1756 1.1756
1.2249 1.0148 1.0148 0.3153 0.3153 0.6658 0.6658 0.8636 0.8636 0.8382
0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.23540852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45293183
PAW double counting = 19008.33387176 -18863.87666797
entropy T*S EENTRO = 0.05051565
eigenvalues EBANDS = -2132.06941442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12228093 eV
energy without entropy = -383.17279659 energy(sigma->0) = -383.13911948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1459036E-03 (-0.3967673E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1396087 magnetization
Broyden mixing:
rms(total) = 0.33054E-03 rms(broyden)= 0.33049E-03
rms(prec ) = 0.37623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7233
8.4511 5.6196 3.1604 2.4450 2.2278 1.5244 1.0951 1.0951 1.3005 1.3005
1.2710 0.3153 0.3153 1.0526 1.0526 0.9427 0.9427 0.6658 0.6658 0.8524
0.8082 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.25199662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45290754
PAW double counting = 19008.07795163 -18863.62075105
entropy T*S EENTRO = 0.05051552
eigenvalues EBANDS = -2132.05294459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12242684 eV
energy without entropy = -383.17294236 energy(sigma->0) = -383.13926535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1387055E-03 (-0.9478156E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1395708 magnetization
Broyden mixing:
rms(total) = 0.29514E-03 rms(broyden)= 0.29478E-03
rms(prec ) = 0.31614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
8.4772 5.7478 3.1310 2.4782 2.2850 1.4832 1.4832 1.0773 1.0773 1.2407
1.2407 0.3153 0.3153 1.0216 1.0216 0.9357 0.9357 0.6657 0.6657 0.8735
0.8041 0.8041 0.6947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.27501524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45308817
PAW double counting = 19007.89419422 -18863.43702774
entropy T*S EENTRO = 0.05052111
eigenvalues EBANDS = -2132.03021679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12256554 eV
energy without entropy = -383.17308665 energy(sigma->0) = -383.13940591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1618902E-04 (-0.1605410E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1395698 magnetization
Broyden mixing:
rms(total) = 0.26585E-03 rms(broyden)= 0.26578E-03
rms(prec ) = 0.28493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
8.6387 5.7598 3.2728 2.4530 2.1279 1.8071 1.0814 1.0814 1.2022 1.2022
1.3332 1.3332 0.3153 0.3153 1.0790 1.0790 0.9341 0.9341 0.6658 0.6658
0.8675 0.8675 0.8180 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.27692787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45303681
PAW double counting = 19007.94400130 -18863.48684899
entropy T*S EENTRO = 0.05052621
eigenvalues EBANDS = -2132.02825992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12258173 eV
energy without entropy = -383.17310794 energy(sigma->0) = -383.13942380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3191217E-04 (-0.1377847E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1395769 magnetization
Broyden mixing:
rms(total) = 0.12316E-03 rms(broyden)= 0.12304E-03
rms(prec ) = 0.14099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
8.6799 6.2034 3.5954 2.5523 2.5523 1.8389 1.3031 1.3031 1.1179 1.1179
1.3464 1.3464 0.3153 0.3153 0.9568 0.9568 0.9398 0.9398 0.9751 0.9751
0.6658 0.6658 0.8185 0.8028 0.8028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.28797685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45313421
PAW double counting = 19007.97586032 -18863.51870414
entropy T*S EENTRO = 0.05052711
eigenvalues EBANDS = -2132.01734503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12261364 eV
energy without entropy = -383.17314076 energy(sigma->0) = -383.13945601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2106896E-04 (-0.9651334E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1395841 magnetization
Broyden mixing:
rms(total) = 0.10869E-03 rms(broyden)= 0.10861E-03
rms(prec ) = 0.11926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
8.7336 6.4716 4.0691 2.5931 2.5931 1.6798 1.0850 1.0850 1.4540 1.4540
1.1242 1.1242 1.2292 1.2292 0.3153 0.3153 0.9505 0.9505 1.0268 1.0268
0.6658 0.6658 0.8089 0.8089 0.8160 0.8160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.29402824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45310504
PAW double counting = 19007.98124116 -18863.52410048
entropy T*S EENTRO = 0.05052632
eigenvalues EBANDS = -2132.01126924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12263471 eV
energy without entropy = -383.17316104 energy(sigma->0) = -383.13947682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1157907E-04 (-0.4647073E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1395923 magnetization
Broyden mixing:
rms(total) = 0.11046E-03 rms(broyden)= 0.11041E-03
rms(prec ) = 0.11670E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7639
8.7692 6.8488 4.4230 2.6602 2.6602 2.0848 1.5667 1.2364 1.2364 1.1658
1.1658 1.3043 1.3043 0.3153 0.3153 1.0292 1.0292 0.6658 0.6658 0.9329
0.9329 0.9932 0.9932 0.8076 0.8076 0.8562 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.29677776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45306723
PAW double counting = 19007.98087621 -18863.52371048
entropy T*S EENTRO = 0.05052250
eigenvalues EBANDS = -2132.00851472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12264629 eV
energy without entropy = -383.17316879 energy(sigma->0) = -383.13948712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7721892E-05 (-0.3042489E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1395923 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14815.98018513
-Hartree energ DENC = -21174.29813080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45304180
PAW double counting = 19008.03411434 -18863.57695163
entropy T*S EENTRO = 0.05052030
eigenvalues EBANDS = -2132.00713875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12265401 eV
energy without entropy = -383.17317431 energy(sigma->0) = -383.13949411
--------------------------------------------------------------------------------------------------------
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 -57.5086 2 -57.3770 3 -57.9311 4 -57.6535 5 -57.4635
6 -58.0605 7 -92.9934 8 -93.4539 9 -92.9819 10 -92.7591
11 -92.7973 12 -93.0894 13 -93.6201 14 -93.1502 15 -92.8940
16 -92.8115 17 -79.3135 18 -79.6519 19 -80.3947 20 -80.1906
21 -79.6289 22 -79.7763 23 -80.4904 24 -80.2735 25 -71.9808
26 -72.2643 27 -72.1245 28 -71.9816 29 -72.2198 30 -72.3771
31 -41.6501 32 -41.5497 33 -43.3595 34 -41.1697 35 -41.1273
36 -41.2348 37 -41.7407 38 -41.7739 39 -41.6993 40 -44.7108
41 -44.6274 42 -39.6544 43 -39.7783 44 -39.7054 45 -39.7594
46 -39.6876 47 -39.8067 48 -42.9423 49 -42.9478 50 -42.8288
51 -42.8110 52 -41.8295 53 -41.7255 54 -43.7077 55 -41.5003
56 -41.4757 57 -41.2861 58 -41.8231 59 -41.8398 60 -41.7747
61 -44.8198 62 -44.7429 63 -39.9762 64 -39.8070 65 -39.9092
66 -39.9314 67 -39.7029 68 -39.8518 69 -42.9484 70 -42.9353
71 -43.0731 72 -43.0852
E-fermi : -5.2306 XC(G=0): -1.0269 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0505 2.00000
2 -24.9629 2.00000
3 -24.5122 2.00000
4 -24.4006 2.00000
5 -24.2238 2.00000
6 -24.0208 2.00000
7 -23.6781 2.00000
8 -23.4886 2.00000
9 -20.6144 2.00000
10 -20.5470 2.00000
11 -20.3662 2.00000
12 -20.3481 2.00000
13 -19.5547 2.00000
14 -19.5293 2.00000
15 -17.3349 2.00000
16 -17.1900 2.00000
17 -16.8736 2.00000
18 -16.6565 2.00000
19 -16.4219 2.00000
20 -16.2283 2.00000
21 -13.7138 2.00000
22 -13.5505 2.00000
23 -13.3914 2.00000
24 -13.1832 2.00000
25 -12.8250 2.00000
26 -12.7985 2.00000
27 -12.5536 2.00000
28 -12.4576 2.00000
29 -12.3346 2.00000
30 -12.0500 2.00000
31 -11.7903 2.00000
32 -11.5358 2.00000
33 -11.4758 2.00000
34 -11.3589 2.00000
35 -11.3166 2.00000
36 -11.2117 2.00000
37 -10.5610 2.00000
38 -10.4958 2.00000
39 -10.3166 2.00000
40 -10.1460 2.00000
41 -10.0418 2.00000
42 -9.8895 2.00000
43 -9.8580 2.00000
44 -9.7487 2.00000
45 -9.7170 2.00000
46 -9.6275 2.00000
47 -9.5357 2.00000
48 -9.5213 2.00000
49 -9.4860 2.00000
50 -9.3673 2.00000
51 -9.2212 2.00000
52 -9.2027 2.00000
53 -9.0729 2.00000
54 -9.0551 2.00000
55 -9.0258 2.00000
56 -8.8912 2.00000
57 -8.8112 2.00000
58 -8.6726 2.00000
59 -8.6248 2.00000
60 -8.6120 2.00000
61 -8.5206 2.00000
62 -8.3806 2.00000
63 -8.1968 2.00000
64 -8.1628 2.00000
65 -8.1255 2.00000
66 -8.0291 2.00000
67 -7.8856 2.00000
68 -7.8726 2.00000
69 -7.8395 2.00000
70 -7.7472 2.00000
71 -7.5467 2.00000
72 -7.5249 2.00000
73 -7.4610 2.00000
74 -7.3311 2.00000
75 -7.2290 2.00000
76 -7.1555 2.00000
77 -7.1380 2.00000
78 -6.9694 2.00000
79 -6.9084 2.00000
80 -6.8160 2.00000
81 -6.8137 2.00000
82 -6.6784 2.00000
83 -6.6385 2.00000
84 -6.4999 2.00000
85 -6.1180 2.00000
86 -6.0157 2.00000
87 -5.8825 2.00004
88 -5.7935 2.00051
89 -5.4854 2.07023
90 -5.4214 2.03930
91 -5.3953 1.99148
92 -5.3648 1.89845
93 -0.8305 -0.00000
94 -0.7371 -0.00000
95 -0.4084 -0.00000
96 -0.3213 -0.00000
97 -0.2124 -0.00000
98 -0.1100 -0.00000
99 -0.0429 -0.00000
100 -0.0162 -0.00000
101 0.1602 0.00000
102 0.2198 0.00000
103 0.2451 0.00000
104 0.3298 0.00000
105 0.3862 0.00000
106 0.3998 0.00000
107 0.5115 0.00000
108 0.5272 0.00000
109 0.5432 0.00000
110 0.6083 0.00000
111 0.6228 0.00000
112 0.6716 0.00000
113 0.6942 0.00000
114 0.7105 0.00000
115 0.7634 0.00000
116 0.7920 0.00000
117 0.7985 0.00000
118 0.8272 0.00000
119 0.8487 0.00000
120 0.8777 0.00000
121 0.9020 0.00000
122 0.9218 0.00000
123 0.9658 0.00000
124 1.0370 0.00000
125 1.0663 0.00000
126 1.0819 0.00000
127 1.1092 0.00000
128 1.1190 0.00000
129 1.1542 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.175 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.991 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.312 0.002 -0.003 8.438 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.637 0.003
0.003 0.004 0.005 -0.001 8.426 -0.010 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.272 -3.085 0.100 0.199 -0.035 0.015 0.031 -0.006
-3.085 1.336 -0.075 -0.158 0.034 -0.008 -0.017 0.003
0.100 -0.075 1.590 -0.001 -0.005 0.137 -0.003 0.006
0.199 -0.158 -0.001 1.589 0.005 -0.003 0.131 -0.001
-0.035 0.034 -0.005 0.005 1.607 0.006 -0.001 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.001 -0.001 0.011 -0.000
-0.006 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4797.26364 4329.64926 5689.05461 633.81175 -488.78089 1223.98091
Hartree 6777.35391 6452.35761 7944.59312 561.80636 -418.56160 1203.81809
E(xc) -723.98122 -724.36831 -724.26931 0.13096 -0.27713 -0.15995
Local -13560.63589-12772.58590-15605.81002 -1193.56446 887.91233 -2433.52341
n-local -65.60740 -61.73019 -62.92187 -0.82975 0.10877 -2.14686
augment 10.81698 10.17311 9.89245 -0.24271 1.39966 0.04961
Kinetic 2746.10011 2742.86611 2725.40376 1.04411 17.72008 8.84290
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9271170 -10.8755703 -11.2945168 2.1562664 -0.4787706 0.8612971
in kB -1.0551436 -1.9360658 -2.0106465 0.3838579 -0.0852306 0.1533279
external PRESSURE = -1.6672853 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.106E+03 -.102E+03 0.296E+02 0.103E+03 -.105E+01 0.134E+01 0.331E+01 -.848E-04 -.189E-04 -.933E-05
0.609E+02 0.184E+03 0.265E+02 -.605E+02 -.181E+03 -.261E+02 -.331E+00 -.305E+01 -.312E+00 -.232E-04 -.509E-04 -.481E-04
0.156E+03 0.112E+03 0.260E+02 -.155E+03 -.110E+03 -.258E+02 -.174E+01 -.257E+01 -.216E+00 -.118E-04 0.254E-04 0.130E-04
-.149E+03 -.305E+02 -.973E+02 0.147E+03 0.306E+02 0.946E+02 0.196E+01 0.636E-01 0.275E+01 -.184E-04 -.100E-04 -.797E-05
0.709E+02 -.669E+02 -.118E+03 -.681E+02 0.679E+02 0.117E+03 -.326E+01 -.301E+00 0.127E+00 0.697E-04 -.183E-04 0.260E-04
0.530E+02 -.149E+03 -.604E+02 -.509E+02 0.148E+03 0.591E+02 -.208E+01 0.171E+01 0.129E+01 0.321E-04 -.976E-04 0.565E-04
0.883E+02 0.564E+02 0.483E+00 -.904E+02 -.581E+02 -.176E+01 0.199E+01 0.162E+01 0.119E+01 -.145E-03 -.638E-04 -.160E-03
0.120E+03 0.237E+02 -.192E+02 -.120E+03 -.265E+02 0.211E+02 -.234E-01 0.282E+01 -.184E+01 0.217E-04 -.474E-04 -.876E-05
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-.576E+02 0.105E+03 0.791E+02 0.590E+02 -.104E+03 -.789E+02 -.123E+01 -.181E+00 -.134E+00 0.218E-03 -.107E-04 -.642E-04
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0.479E+02 0.101E+03 0.880E+02 -.498E+02 -.102E+03 -.900E+02 0.207E+01 0.672E+00 0.225E+01 0.559E-04 0.475E-04 0.898E-04
0.700E+02 0.115E+03 -.102E+03 -.713E+02 -.115E+03 0.104E+03 0.123E+01 0.198E+00 -.193E+01 0.286E-03 0.362E-04 0.214E-03
-.777E+02 -.562E+02 0.267E+03 0.113E+03 0.514E+02 -.278E+03 -.354E+02 0.484E+01 0.112E+02 0.550E-05 -.342E-04 -.104E-03
0.876E+02 -.635E+02 -.110E+03 -.948E+02 0.618E+02 0.128E+03 0.719E+01 0.180E+01 -.180E+02 -.590E-04 -.973E-05 -.914E-04
0.690E+02 -.116E+03 0.242E+03 -.348E+02 0.109E+03 -.240E+03 -.342E+02 0.775E+01 -.204E+01 0.241E-04 -.109E-03 0.755E-05
0.240E+03 -.227E+03 -.540E+02 -.224E+03 0.261E+03 0.460E+02 -.157E+02 -.333E+02 0.802E+01 -.546E-04 -.145E-03 0.122E-03
-.831E+01 0.103E+02 0.283E+03 -.126E+02 -.374E+02 -.298E+03 0.209E+02 0.270E+02 0.145E+02 0.705E-04 -.105E-03 -.354E-04
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-.308E+03 -.182E+03 -.224E+02 0.334E+03 0.169E+03 -.220E+01 -.264E+02 0.123E+02 0.245E+02 -.973E-04 -.161E-03 0.360E-04
0.119E+01 0.638E+02 -.192E+02 -.174E+01 -.654E+02 0.206E+02 0.471E+00 0.155E+01 -.147E+01 0.632E-04 -.398E-04 -.480E-04
0.978E+02 0.423E+02 -.206E+03 -.966E+02 -.580E+02 0.210E+03 -.112E+01 0.157E+02 -.363E+01 0.235E-05 0.806E-04 0.463E-04
0.208E+01 -.141E+03 0.106E+03 -.191E+02 0.144E+03 -.120E+03 0.172E+02 -.341E+01 0.149E+02 0.198E-03 0.945E-04 -.267E-04
-.445E+02 0.130E+03 0.318E+01 0.433E+02 -.130E+03 -.309E+01 0.116E+01 0.479E+00 -.430E+00 0.109E-03 0.254E-05 0.201E-03
-.743E+02 0.822E+02 -.212E+03 0.618E+02 -.874E+02 0.217E+03 0.127E+02 0.518E+01 -.485E+01 -.704E-04 -.749E-04 0.175E-04
-.750E+02 0.184E+03 0.101E+03 0.612E+02 -.185E+03 -.107E+03 0.139E+02 0.108E+01 0.586E+01 0.154E-04 0.144E-03 0.117E-03
0.447E+02 0.277E+02 -.722E+02 -.463E+02 -.304E+02 0.764E+02 0.159E+01 0.269E+01 -.423E+01 -.218E-04 0.468E-05 0.346E-05
0.982E+01 -.741E+02 -.425E+02 -.866E+01 0.790E+02 0.443E+02 -.119E+01 -.484E+01 -.176E+01 -.227E-04 -.669E-05 0.466E-05
0.455E+02 -.491E+02 0.770E+02 -.515E+02 0.527E+02 -.808E+02 0.603E+01 -.363E+01 0.384E+01 0.103E-04 -.167E-04 -.993E-06
0.276E+02 0.635E+02 -.495E+02 -.283E+02 -.658E+02 0.544E+02 0.732E+00 0.231E+01 -.481E+01 -.328E-05 -.164E-04 -.139E-04
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0.504E+02 0.584E+02 0.412E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.169E+01 0.328E+01 0.641E-05 -.928E-05 -.412E-05
0.725E+02 0.141E+02 0.470E+02 -.765E+02 -.135E+02 -.507E+02 0.390E+01 -.580E+00 0.367E+01 -.444E-05 0.240E-05 -.239E-05
0.574E+02 0.404E+02 -.476E+02 -.597E+02 -.421E+02 0.521E+02 0.228E+01 0.175E+01 -.451E+01 -.723E-05 0.796E-05 0.134E-04
0.393E+01 0.680E+02 0.277E+02 -.705E+00 -.720E+02 -.294E+02 -.322E+01 0.397E+01 0.173E+01 0.422E-06 0.228E-05 -.331E-05
0.656E+02 -.592E+02 0.935E+02 -.702E+02 0.631E+02 -.992E+02 0.462E+01 -.389E+01 0.568E+01 0.197E-04 -.272E-04 0.121E-04
0.114E+03 0.126E+01 -.449E+02 -.121E+03 -.318E+01 0.482E+02 0.731E+01 0.194E+01 -.333E+01 -.417E-04 -.252E-04 0.382E-04
-.745E+01 -.350E+02 0.503E+02 0.842E+01 0.359E+02 -.533E+02 -.112E+01 -.901E+00 0.292E+01 0.176E-04 0.222E-04 -.243E-04
0.976E+01 -.629E+02 -.292E+02 -.975E+01 0.653E+02 0.311E+02 0.136E-01 -.241E+01 -.190E+01 0.140E-04 0.345E-04 0.863E-05
-.130E+02 0.350E+02 -.102E+02 0.148E+02 -.367E+02 0.120E+02 -.172E+01 0.175E+01 -.177E+01 0.507E-04 -.242E-04 0.990E-05
-.617E+01 0.284E+02 0.552E+02 0.625E+01 -.296E+02 -.580E+02 -.266E+00 0.105E+01 0.286E+01 0.275E-04 -.125E-04 -.213E-04
0.274E+02 0.605E+02 -.296E+01 -.293E+02 -.626E+02 0.180E+01 0.194E+01 0.207E+01 0.121E+01 0.258E-05 -.424E-04 -.185E-04
-.159E+02 0.432E+02 -.327E+02 0.184E+02 -.445E+02 0.339E+02 -.247E+01 0.141E+01 -.122E+01 0.367E-04 -.280E-04 -.337E-05
0.865E+02 -.197E+02 -.264E+02 -.933E+02 0.220E+02 0.252E+02 0.673E+01 -.231E+01 0.117E+01 -.885E-04 0.376E-04 0.467E-05
-.180E+02 -.441E+02 -.786E+02 0.213E+02 0.483E+02 0.832E+02 -.333E+01 -.429E+01 -.467E+01 0.436E-04 0.693E-04 0.699E-04
-.561E+02 -.296E+02 0.497E+02 0.630E+02 0.311E+02 -.527E+02 -.663E+01 -.117E+01 0.272E+01 0.220E-04 0.983E-05 -.755E-05
0.904E+01 -.628E+02 -.580E+02 -.954E+01 0.663E+02 0.641E+02 0.668E+00 -.333E+01 -.613E+01 0.293E-04 0.184E-04 -.147E-05
-.206E+02 -.115E+02 -.855E+02 0.198E+02 0.116E+02 0.906E+02 0.979E+00 -.403E-01 -.516E+01 -.355E-05 -.215E-05 -.114E-05
-.964E+02 0.141E+02 -.775E+01 0.102E+03 -.156E+02 0.705E+01 -.507E+01 0.157E+01 0.739E+00 -.173E-04 -.280E-05 -.351E-05
-.380E+02 -.598E+02 0.820E+02 0.413E+02 0.664E+02 -.857E+02 -.329E+01 -.651E+01 0.368E+01 0.141E-04 -.239E-05 -.174E-04
0.951E+01 -.121E+02 -.855E+02 -.930E+01 0.118E+02 0.913E+02 -.432E-01 0.236E+00 -.556E+01 0.123E-04 -.742E-05 0.180E-04
0.373E+02 0.322E+02 -.258E+01 -.404E+02 -.372E+02 0.673E+00 0.228E+01 0.470E+01 0.200E+01 0.205E-04 -.136E-04 0.809E-05
0.456E+02 -.603E+02 -.661E+01 -.482E+02 0.640E+02 0.531E+01 0.275E+01 -.409E+01 0.147E+01 0.139E-04 -.121E-05 0.845E-05
0.113E+02 -.821E+02 0.141E+02 -.114E+02 0.869E+02 -.162E+02 0.197E+00 -.492E+01 0.210E+01 0.317E-05 -.257E-04 0.130E-04
0.396E+01 -.363E+02 -.731E+02 -.372E+01 0.368E+02 0.784E+02 -.225E+00 -.586E+00 -.530E+01 0.479E-05 -.173E-04 0.290E-04
0.619E+02 -.155E+02 0.399E-01 -.666E+02 0.132E+02 -.112E+01 0.477E+01 0.226E+01 0.106E+01 0.610E-05 -.200E-04 0.108E-04
-.328E+02 -.890E+02 0.880E+02 0.345E+02 0.953E+02 -.931E+02 -.176E+01 -.630E+01 0.513E+01 0.760E-05 -.843E-05 -.297E-04
-.366E+02 -.889E+02 -.736E+02 0.369E+02 0.949E+02 0.796E+02 -.250E+00 -.586E+01 -.595E+01 -.114E-04 -.171E-04 0.263E-04
-.469E+02 0.150E+02 0.523E+02 0.476E+02 -.152E+02 -.554E+02 -.690E+00 0.136E+00 0.301E+01 0.673E-05 -.122E-04 0.957E-05
-.723E+02 0.267E+02 -.190E+02 0.747E+02 -.276E+02 0.207E+02 -.242E+01 0.817E+00 -.172E+01 -.233E-04 -.232E-04 0.130E-04
0.359E+02 0.455E+02 0.308E+00 -.385E+02 -.468E+02 0.697E+00 0.263E+01 0.134E+01 -.101E+01 0.162E-04 0.728E-05 0.160E-04
0.534E+01 0.170E+01 0.533E+02 -.590E+01 0.186E+00 -.559E+02 0.540E+00 -.182E+01 0.251E+01 0.201E-04 0.290E-05 0.215E-04
0.341E+02 -.189E+01 -.297E+02 -.363E+02 0.381E+01 0.299E+02 0.229E+01 -.199E+01 -.271E+00 0.744E-04 -.227E-04 0.201E-04
0.170E+02 0.584E+02 -.253E+02 -.181E+02 -.613E+02 0.257E+02 0.111E+01 0.287E+01 -.397E+00 0.523E-04 0.397E-04 0.199E-05
-.283E+02 -.570E+02 -.568E+02 0.295E+02 0.637E+02 0.585E+02 -.119E+01 -.684E+01 -.177E+01 -.274E-04 -.166E-03 -.485E-04
-.765E+02 0.574E+02 -.460E+02 0.820E+02 -.614E+02 0.475E+02 -.561E+01 0.409E+01 -.157E+01 -.131E-03 0.925E-04 -.561E-04
-.709E+02 0.119E+02 0.651E+02 0.760E+02 -.104E+02 -.698E+02 -.515E+01 -.153E+01 0.477E+01 0.525E-05 0.295E-04 0.229E-04
-.354E+02 0.841E+02 -.319E+02 0.373E+02 -.895E+02 0.361E+02 -.193E+01 0.544E+01 -.422E+01 0.755E-07 0.362E-04 0.205E-04
-----------------------------------------------------------------------------------------------
0.333E+02 -.535E+02 -.353E+02 0.313E-12 0.000E+00 0.220E-12 -.334E+02 0.535E+02 0.353E+02 0.915E-03 -.128E-02 0.426E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49987 10.53167 4.92338 0.046572 -0.022780 0.010423
8.06551 7.92245 4.20824 0.019798 0.008465 0.016468
4.15712 9.10556 3.44596 0.010956 -0.002797 -0.003716
19.45676 12.81409 7.26010 0.040074 0.186975 0.052012
16.68593 11.64239 7.56324 -0.411137 0.686907 -0.563903
17.80817 15.52209 7.24699 0.037465 -0.060476 0.016008
8.11608 9.78870 4.30072 -0.156425 -0.060224 -0.087523
5.10249 10.69899 3.71426 -0.015575 0.009399 0.032208
10.83922 10.78169 5.43475 -0.226006 -0.050047 -0.051540
13.39852 9.44810 5.28506 0.143804 0.124739 0.081844
11.27839 8.42062 7.31476 -0.080867 -0.089506 0.087399
18.26643 11.54470 6.62594 0.103912 -0.137372 0.074623
19.26498 14.53423 6.57520 0.077786 0.080923 -0.017356
19.04608 8.44356 6.48578 0.082989 0.169679 0.203268
17.07776 6.42728 5.42569 0.092032 0.116961 0.314603
16.92761 7.33794 8.35838 -0.077685 0.156128 0.077547
8.48971 10.41577 2.81636 -0.026707 0.031182 -0.003635
9.28774 10.22913 5.37077 -0.030047 0.043863 0.115545
5.83769 11.23682 2.30944 -0.041146 0.019990 -0.061416
4.03680 11.90879 4.13667 -0.106201 0.017668 0.022571
17.96408 11.70838 5.00934 -0.058122 -0.112990 -0.049144
18.80655 10.01828 6.90557 0.180139 -0.206985 -0.045742
19.13852 14.29854 4.91972 0.017224 -0.008960 0.062260
20.66994 15.40250 6.80417 -0.029966 0.027911 -0.091363
11.83767 9.47977 6.03840 -0.088146 0.017874 -0.124900
10.41220 9.18323 8.60502 0.097598 0.019493 -0.082073
13.75775 11.14970 5.13323 0.193633 -0.438151 0.472477
17.66925 7.42232 6.76854 -0.061183 -0.130161 -0.341053
17.99317 7.71964 9.65176 0.163391 -0.031858 0.121665
18.11990 5.17158 4.85930 0.060288 -0.026490 0.015020
6.15850 9.96190 5.80436 -0.012586 0.002752 0.007341
6.74663 11.54711 5.28203 -0.019461 -0.004142 -0.005977
7.73650 10.85467 2.36670 0.025769 -0.035692 0.025625
7.90769 7.45860 5.19340 -0.004339 0.012517 0.005104
9.01631 7.53875 3.80643 -0.015231 0.012676 0.001369
7.26206 7.58655 3.53535 -0.003097 -0.018886 -0.008403
3.36105 9.23466 2.69801 -0.023307 -0.009025 -0.027162
3.68939 8.75927 4.38099 -0.006004 -0.003391 0.005796
4.82117 8.30157 3.09495 0.004187 0.005129 -0.007632
5.27589 11.68548 1.65701 0.019573 -0.008983 0.013999
3.18569 11.65200 4.52546 0.059727 0.009419 -0.028527
11.32693 11.17552 4.09367 -0.151408 0.005995 -0.097616
10.84018 11.94994 6.36774 0.025799 -0.032288 -0.006682
14.25908 8.58304 6.15277 0.104812 0.019663 -0.002362
13.51483 8.92286 3.88768 -0.179680 -0.074993 0.036298
10.33571 7.42203 6.73266 -0.009213 -0.023850 0.050704
12.47907 7.75101 7.89956 -0.039573 0.048461 -0.046758
9.46857 9.52099 8.43308 -0.067417 -0.011747 -0.026046
10.88778 9.80491 9.25682 0.040442 -0.043167 -0.027820
14.69059 11.30762 4.76758 0.344428 0.396006 -0.268715
13.67805 11.62381 6.03766 0.170622 0.102679 -0.064576
19.24949 12.83030 8.34479 0.245020 0.074852 0.021890
20.49960 12.49847 7.10201 0.048985 0.050282 0.035520
18.36805 12.49278 4.59132 0.012038 0.139417 0.010344
16.70965 11.59635 8.65010 0.166662 -0.070583 0.249320
16.23772 10.73425 7.16904 -0.834930 -0.325753 0.092418
16.09102 12.52950 7.24482 0.099900 -0.439288 0.166162
17.78132 16.53335 6.80868 0.039925 -0.043161 -0.010807
17.87050 15.63887 8.34223 0.018181 -0.018168 -0.043289
16.83813 15.04827 7.02654 0.082774 -0.037155 -0.015144
19.34441 15.04959 4.34168 0.001573 0.028079 -0.006236
20.67038 16.07484 7.49948 0.015121 0.093141 0.059436
19.37069 8.34865 5.03391 0.020075 -0.052349 -0.070609
20.21936 8.03328 7.31215 -0.007259 -0.094624 -0.060142
15.82816 5.78897 5.92725 -0.005321 0.007153 -0.001270
16.83622 7.28804 4.24226 -0.022763 0.064896 -0.080453
15.81074 8.32876 8.48544 0.058657 -0.075002 -0.048981
16.41195 5.95126 8.53431 0.010020 -0.039243 -0.010572
18.17200 8.69279 9.89278 -0.013859 -0.085427 -0.014044
18.80416 7.13888 9.86542 -0.104818 0.093043 -0.036900
18.85877 5.39297 4.19530 -0.015045 0.005265 0.000244
18.40445 4.40511 5.46694 -0.037430 0.036134 -0.017420
-----------------------------------------------------------------------------------
total drift: -0.017049 -0.009173 0.015934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1226540140 eV
energy without entropy= -383.1731743117 energy(sigma->0) = -383.13949411
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.673 1.503 0.013 2.189
5 0.674 1.521 0.018 2.213
6 0.671 1.499 0.017 2.186
7 0.667 0.963 0.336 1.966
8 0.673 0.961 0.320 1.954
9 0.680 0.965 0.269 1.914
10 0.683 0.986 0.235 1.905
11 0.678 0.979 0.234 1.892
12 0.670 0.981 0.350 2.001
13 0.671 0.954 0.315 1.941
14 0.673 0.963 0.274 1.910
15 0.679 0.977 0.232 1.887
16 0.679 0.981 0.238 1.898
17 1.243 2.949 0.010 4.203
18 1.237 2.974 0.005 4.216
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.953 0.010 4.206
22 1.234 2.980 0.004 4.218
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.011 4.201
25 0.974 2.202 0.006 3.182
26 0.965 2.230 0.014 3.208
27 0.980 2.208 0.016 3.204
28 0.975 2.189 0.006 3.169
29 0.961 2.240 0.014 3.214
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 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 0.151
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 0.165
49 0.161 0.004 0.000 0.165
50 0.162 0.004 0.000 0.167
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.166
56 0.164 0.002 0.000 0.167
57 0.159 0.002 0.000 0.161
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 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.80 3.04 91.97
total amount of memory used by VASP MPI-rank0 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 695.234
User time (sec): 614.234
System time (sec): 81.000
Elapsed time (sec): 696.348
Maximum memory used (kb): 1305144.
Average memory used (kb): N/A
Minor page faults: 387351
Major page faults: 0
Voluntary context switches: 13108