iterations/neb0_image07_iter57_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 09:59:03
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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.274 0.395 0.289- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.144 0.455 0.238- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.652 0.643 0.476- 52 1.10 53 1.11 12 1.85 13 1.88
5 0.563 0.581 0.519- 56 1.07 55 1.10 57 1.13 12 1.86
6 0.590 0.776 0.475- 59 1.10 60 1.10 58 1.11 13 1.91
7 0.275 0.489 0.294- 18 1.64 17 1.66 2 1.87 1 1.88
8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.363 0.536 0.369- 42 1.48 43 1.51 18 1.61 25 1.74
10 0.445 0.470 0.346- 44 1.47 45 1.56 25 1.73 27 1.75
11 0.380 0.418 0.494- 46 1.47 47 1.49 26 1.74 25 1.74
12 0.611 0.579 0.441- 22 1.64 21 1.65 4 1.85 5 1.86
13 0.640 0.728 0.430- 24 1.68 23 1.68 4 1.88 6 1.91
14 0.632 0.423 0.424- 63 1.47 64 1.50 22 1.65 28 1.75
15 0.564 0.323 0.353- 66 1.46 65 1.49 30 1.75 28 1.80
16 0.561 0.367 0.550- 68 1.49 67 1.52 29 1.68 28 1.76
17 0.288 0.519 0.195- 33 0.98 7 1.66
18 0.311 0.513 0.368- 9 1.61 7 1.64
19 0.199 0.562 0.162- 40 0.96 8 1.68
20 0.139 0.595 0.285- 41 0.97 8 1.67
21 0.591 0.589 0.339- 54 0.96 12 1.65
22 0.628 0.502 0.454- 12 1.64 14 1.65
23 0.633 0.717 0.320- 61 0.97 13 1.68
24 0.685 0.777 0.442- 62 0.98 13 1.68
25 0.395 0.469 0.404- 10 1.73 9 1.74 11 1.74
26 0.352 0.458 0.581- 49 1.02 48 1.02 11 1.74
27 0.448 0.555 0.320- 50 0.98 51 1.04 10 1.75
28 0.585 0.373 0.444- 14 1.75 16 1.76 15 1.80
29 0.595 0.386 0.634- 70 1.04 69 1.04 16 1.68
30 0.599 0.259 0.315- 72 1.01 71 1.01 15 1.75
31 0.210 0.497 0.395- 1 1.10
32 0.230 0.576 0.360- 1 1.11
33 0.263 0.542 0.165- 17 0.98
34 0.268 0.372 0.354- 2 1.10
35 0.305 0.376 0.262- 2 1.10
36 0.247 0.378 0.244- 2 1.10
37 0.117 0.461 0.188- 3 1.10
38 0.128 0.438 0.300- 3 1.10
39 0.166 0.414 0.215- 3 1.10
40 0.180 0.584 0.119- 19 0.96
41 0.111 0.581 0.310- 20 0.97
42 0.378 0.557 0.279- 9 1.48
43 0.367 0.595 0.432- 9 1.51
44 0.480 0.443 0.404- 10 1.47
45 0.449 0.428 0.258- 10 1.56
46 0.348 0.367 0.461- 11 1.47
47 0.420 0.387 0.534- 11 1.49
48 0.321 0.475 0.571- 26 1.02
49 0.367 0.489 0.625- 26 1.02
50 0.479 0.567 0.318- 27 0.98
51 0.430 0.588 0.361- 27 1.04
52 0.644 0.645 0.548- 4 1.10
53 0.689 0.635 0.471- 4 1.11
54 0.604 0.624 0.303- 21 0.96
55 0.569 0.594 0.590- 5 1.10
56 0.552 0.530 0.512- 5 1.07
57 0.537 0.615 0.491- 5 1.13
58 0.588 0.827 0.446- 6 1.11
59 0.591 0.783 0.548- 6 1.10
60 0.557 0.753 0.460- 6 1.10
61 0.639 0.754 0.279- 23 0.97
62 0.685 0.808 0.493- 24 0.98
63 0.641 0.417 0.328- 14 1.47
64 0.670 0.400 0.480- 14 1.50
65 0.523 0.290 0.387- 15 1.49
66 0.556 0.365 0.275- 15 1.46
67 0.523 0.417 0.561- 16 1.52
68 0.542 0.298 0.561- 16 1.49
69 0.601 0.435 0.653- 29 1.04
70 0.623 0.358 0.651- 29 1.04
71 0.623 0.270 0.271- 30 1.01
72 0.608 0.221 0.355- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221075950 0.525950630 0.335782300
0.273683280 0.395174200 0.288763400
0.143570010 0.454566870 0.237840620
0.652049270 0.642615240 0.476496000
0.563139830 0.580982350 0.519209190
0.589665810 0.775934470 0.475252440
0.274548670 0.488561250 0.294298910
0.174729240 0.534401600 0.255702910
0.362952580 0.536418280 0.368741190
0.444679410 0.469502960 0.345573640
0.379616330 0.418243410 0.493804760
0.610921630 0.579129610 0.440596850
0.639973630 0.728360730 0.430359350
0.631518460 0.422710080 0.424128880
0.563862930 0.322804560 0.352957930
0.560560280 0.366869390 0.550075480
0.287501500 0.518709910 0.194865680
0.311480980 0.513134850 0.368104810
0.199175150 0.562009530 0.162002740
0.139069060 0.594712130 0.284866960
0.590843970 0.588946170 0.339109370
0.628352630 0.502277450 0.453531640
0.632844250 0.717159430 0.320326910
0.685139140 0.777216140 0.441513500
0.394860500 0.468724970 0.404180290
0.351982370 0.457636370 0.581093660
0.447810890 0.554919790 0.319743920
0.584626130 0.373181860 0.443720580
0.595342160 0.385777540 0.634492910
0.598947970 0.258875890 0.315138000
0.210178510 0.497386990 0.394796830
0.230133930 0.576380660 0.359943690
0.262825340 0.541831950 0.164925790
0.268393410 0.371878700 0.354420660
0.305432410 0.376068320 0.262080130
0.247012850 0.378091900 0.243698520
0.117150220 0.460911430 0.187991020
0.128056960 0.437539110 0.300245060
0.165760000 0.414455590 0.214766400
0.180428750 0.583724310 0.118603770
0.110978800 0.581054470 0.310433340
0.378446250 0.556806310 0.279010780
0.367097700 0.594868910 0.431525700
0.479564130 0.442725970 0.404389500
0.449367210 0.428040070 0.257957470
0.348327910 0.367044490 0.461361030
0.420130040 0.386944440 0.533980720
0.320512400 0.475187950 0.571066400
0.367491160 0.488744280 0.624775270
0.479493570 0.567349880 0.318135360
0.430361610 0.587582480 0.360632360
0.644078320 0.645113370 0.548157700
0.688571030 0.634907750 0.471281650
0.603692680 0.623562620 0.302886540
0.568651230 0.593502420 0.589730740
0.552434470 0.530036680 0.512219420
0.536650610 0.615265150 0.490514640
0.588193800 0.826676420 0.445930470
0.590942660 0.782785670 0.548202790
0.557107710 0.752710190 0.460170230
0.639354060 0.753630220 0.279304130
0.684862840 0.807733240 0.492510090
0.640854280 0.417108290 0.327997610
0.670002090 0.399679910 0.479731850
0.522828890 0.290016590 0.387141610
0.556275570 0.365104970 0.275103430
0.523046030 0.417133750 0.561078560
0.542499360 0.298092280 0.560909480
0.601158170 0.435391200 0.652718900
0.623471940 0.357730650 0.650797810
0.623337840 0.270402810 0.271118000
0.607997060 0.220592830 0.355287720
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)
0.22107595 0.52595063 0.33578230
0.27368328 0.39517420 0.28876340
0.14357001 0.45456687 0.23784062
0.65204927 0.64261524 0.47649600
0.56313983 0.58098235 0.51920919
0.58966581 0.77593447 0.47525244
0.27454867 0.48856125 0.29429891
0.17472924 0.53440160 0.25570291
0.36295258 0.53641828 0.36874119
0.44467941 0.46950296 0.34557364
0.37961633 0.41824341 0.49380476
0.61092163 0.57912961 0.44059685
0.63997363 0.72836073 0.43035935
0.63151846 0.42271008 0.42412888
0.56386293 0.32280456 0.35295793
0.56056028 0.36686939 0.55007548
0.28750150 0.51870991 0.19486568
0.31148098 0.51313485 0.36810481
0.19917515 0.56200953 0.16200274
0.13906906 0.59471213 0.28486696
0.59084397 0.58894617 0.33910937
0.62835263 0.50227745 0.45353164
0.63284425 0.71715943 0.32032691
0.68513914 0.77721614 0.44151350
0.39486050 0.46872497 0.40418029
0.35198237 0.45763637 0.58109366
0.44781089 0.55491979 0.31974392
0.58462613 0.37318186 0.44372058
0.59534216 0.38577754 0.63449291
0.59894797 0.25887589 0.31513800
0.21017851 0.49738699 0.39479683
0.23013393 0.57638066 0.35994369
0.26282534 0.54183195 0.16492579
0.26839341 0.37187870 0.35442066
0.30543241 0.37606832 0.26208013
0.24701285 0.37809190 0.24369852
0.11715022 0.46091143 0.18799102
0.12805696 0.43753911 0.30024506
0.16576000 0.41445559 0.21476640
0.18042875 0.58372431 0.11860377
0.11097880 0.58105447 0.31043334
0.37844625 0.55680631 0.27901078
0.36709770 0.59486891 0.43152570
0.47956413 0.44272597 0.40438950
0.44936721 0.42804007 0.25795747
0.34832791 0.36704449 0.46136103
0.42013004 0.38694444 0.53398072
0.32051240 0.47518795 0.57106640
0.36749116 0.48874428 0.62477527
0.47949357 0.56734988 0.31813536
0.43036161 0.58758248 0.36063236
0.64407832 0.64511337 0.54815770
0.68857103 0.63490775 0.47128165
0.60369268 0.62356262 0.30288654
0.56865123 0.59350242 0.58973074
0.55243447 0.53003668 0.51221942
0.53665061 0.61526515 0.49051464
0.58819380 0.82667642 0.44593047
0.59094266 0.78278567 0.54820279
0.55710771 0.75271019 0.46017023
0.63935406 0.75363022 0.27930413
0.68486284 0.80773324 0.49251009
0.64085428 0.41710829 0.32799761
0.67000209 0.39967991 0.47973185
0.52282889 0.29001659 0.38714161
0.55627557 0.36510497 0.27510343
0.52304603 0.41713375 0.56107856
0.54249936 0.29809228 0.56090948
0.60115817 0.43539120 0.65271890
0.62347194 0.35773065 0.65079781
0.62333784 0.27040281 0.27111800
0.60799706 0.22059283 0.35528772
position of ions in cartesian coordinates (Angst):
6.63227850 10.51901260 5.03673450
8.21049840 7.90348400 4.33145100
4.30710030 9.09133740 3.56760930
19.56147810 12.85230480 7.14744000
16.89419490 11.61964700 7.78813785
17.68997430 15.51868940 7.12878660
8.23646010 9.77122500 4.41448365
5.24187720 10.68803200 3.83554365
10.88857740 10.72836560 5.53111785
13.34038230 9.39005920 5.18360460
11.38848990 8.36486820 7.40707140
18.32764890 11.58259220 6.60895275
19.19920890 14.56721460 6.45539025
18.94555380 8.45420160 6.36193320
16.91588790 6.45609120 5.29436895
16.81680840 7.33738780 8.25113220
8.62504500 10.37419820 2.92298520
9.34442940 10.26269700 5.52157215
5.97525450 11.24019060 2.43004110
4.17207180 11.89424260 4.27300440
17.72531910 11.77892340 5.08664055
18.85057890 10.04554900 6.80297460
18.98532750 14.34318860 4.80490365
20.55417420 15.54432280 6.62270250
11.84581500 9.37449940 6.06270435
10.55947110 9.15272740 8.71640490
13.43432670 11.09839580 4.79615880
17.53878390 7.46363720 6.65580870
17.86026480 7.71555080 9.51739365
17.96843910 5.17751780 4.72707000
6.30535530 9.94773980 5.92195245
6.90401790 11.52761320 5.39915535
7.88476020 10.83663900 2.47388685
8.05180230 7.43757400 5.31630990
9.16297230 7.52136640 3.93120195
7.41038550 7.56183800 3.65547780
3.51450660 9.21822860 2.81986530
3.84170880 8.75078220 4.50367590
4.97280000 8.28911180 3.22149600
5.41286250 11.67448620 1.77905655
3.32936400 11.62108940 4.65650010
11.35338750 11.13612620 4.18516170
11.01293100 11.89737820 6.47288550
14.38692390 8.85451940 6.06584250
13.48101630 8.56080140 3.86936205
10.44983730 7.34088980 6.92041545
12.60390120 7.73888880 8.00971080
9.61537200 9.50375900 8.56599600
11.02473480 9.77488560 9.37162905
14.38480710 11.34699760 4.77203040
12.91084830 11.75164960 5.40948540
19.32234960 12.90226740 8.22236550
20.65713090 12.69815500 7.06922475
18.11078040 12.47125240 4.54329810
17.05953690 11.87004840 8.84596110
16.57303410 10.60073360 7.68329130
16.09951830 12.30530300 7.35771960
17.64581400 16.53352840 6.68895705
17.72827980 15.65571340 8.22304185
16.71323130 15.05420380 6.90255345
19.18062180 15.07260440 4.18956195
20.54588520 16.15466480 7.38765135
19.22562840 8.34216580 4.91996415
20.10006270 7.99359820 7.19597775
15.68486670 5.80033180 5.80712415
16.68826710 7.30209940 4.12655145
15.69138090 8.34267500 8.41617840
16.27498080 5.96184560 8.41364220
18.03474510 8.70782400 9.79078350
18.70415820 7.15461300 9.76196715
18.70013520 5.40805620 4.06677000
18.23991180 4.41185660 5.32931580
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2382
Maximum index for augmentation-charges 1437 (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) : 0.1448626E+04 (-0.4424420E+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 = 15007.74850472
-Hartree energ DENC = -20522.49245833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30760507
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01481454
eigenvalues EBANDS = -1106.80230837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.62610981 eV
energy without entropy = 1448.61129527 energy(sigma->0) = 1448.62117163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216361E+04 (-0.1139908E+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 = 15007.74850472
-Hartree energ DENC = -20522.49245833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30760507
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04036239
eigenvalues EBANDS = -2323.18899929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.26496674 eV
energy without entropy = 232.22460435 energy(sigma->0) = 232.25151261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5990801E+03 (-0.5954424E+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 = 15007.74850472
-Hartree energ DENC = -20522.49245833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30760507
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02804040
eigenvalues EBANDS = -2922.25679553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.81515150 eV
energy without entropy = -366.84319190 energy(sigma->0) = -366.82449830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6523077E+02 (-0.6499922E+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 = 15007.74850472
-Hartree energ DENC = -20522.49245833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30760507
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01299436
eigenvalues EBANDS = -2987.47251879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.04592080 eV
energy without entropy = -432.05891516 energy(sigma->0) = -432.05025225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1397155E+01 (-0.1394511E+01)
number of electron 183.9999871 magnetization
augmentation part 8.2914764 magnetization
Broyden mixing:
rms(total) = 0.42758E+01 rms(broyden)= 0.42733E+01
rms(prec ) = 0.44359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -20522.49245833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30760507
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01298972
eigenvalues EBANDS = -2988.86966941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.44307605 eV
energy without entropy = -433.45606578 energy(sigma->0) = -433.44740596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598246E+02 (-0.1506246E+02)
number of electron 183.9999902 magnetization
augmentation part 6.3788618 magnetization
Broyden mixing:
rms(total) = 0.20953E+01 rms(broyden)= 0.20945E+01
rms(prec ) = 0.21333E+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 = 15007.74850472
-Hartree energ DENC = -20952.03424882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.58972946
PAW double counting = 10144.56154965 -9999.08234607
entropy T*S EENTRO = 0.04639041
eigenvalues EBANDS = -2533.53190113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.46061619 eV
energy without entropy = -387.50700660 energy(sigma->0) = -387.47607966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3432549E+01 (-0.1329131E+01)
number of electron 183.9999905 magnetization
augmentation part 6.0956993 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21093.72840141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66895476
PAW double counting = 15068.43735432 -14923.66337177
entropy T*S EENTRO = 0.02688768
eigenvalues EBANDS = -2395.75970068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02806680 eV
energy without entropy = -384.05495448 energy(sigma->0) = -384.03702936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1458810E+01 (-0.1969324E+00)
number of electron 183.9999903 magnetization
augmentation part 6.1826629 magnetization
Broyden mixing:
rms(total) = 0.43578E+00 rms(broyden)= 0.43572E+00
rms(prec ) = 0.45492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.2718 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21168.05035307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.66543659
PAW double counting = 17301.16243728 -17156.61073354
entropy T*S EENTRO = 0.04273379
eigenvalues EBANDS = -2323.76898849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56925713 eV
energy without entropy = -382.61199092 energy(sigma->0) = -382.58350173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5440653E+00 (-0.1489190E+00)
number of electron 183.9999902 magnetization
augmentation part 6.1550203 magnetization
Broyden mixing:
rms(total) = 0.13648E+00 rms(broyden)= 0.13634E+00
rms(prec ) = 0.15523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
2.2805 1.1358 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21252.23500103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84196350
PAW double counting = 18983.46683555 -18839.22125396
entropy T*S EENTRO = 0.02518840
eigenvalues EBANDS = -2242.89313456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.02519179 eV
energy without entropy = -382.05038019 energy(sigma->0) = -382.03358792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5507356E-01 (-0.4779255E-01)
number of electron 183.9999903 magnetization
augmentation part 6.1505450 magnetization
Broyden mixing:
rms(total) = 0.81206E-01 rms(broyden)= 0.81107E-01
rms(prec ) = 0.98053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
2.2875 1.2033 0.9043 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21268.78938318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23950899
PAW double counting = 19038.72312118 -18894.44075245
entropy T*S EENTRO = 0.01544075
eigenvalues EBANDS = -2226.70826383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.97011823 eV
energy without entropy = -381.98555898 energy(sigma->0) = -381.97526514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3176400E-01 (-0.4874175E-02)
number of electron 183.9999903 magnetization
augmentation part 6.1468977 magnetization
Broyden mixing:
rms(total) = 0.59626E-01 rms(broyden)= 0.59592E-01
rms(prec ) = 0.75822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.1913 1.6269 0.9806 0.9806 1.0598 1.0598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21282.46905939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52908315
PAW double counting = 19066.61271619 -18922.29458809
entropy T*S EENTRO = 0.02689495
eigenvalues EBANDS = -2213.33361136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93835423 eV
energy without entropy = -381.96524918 energy(sigma->0) = -381.94731921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2665101E-01 (-0.1089204E-01)
number of electron 183.9999903 magnetization
augmentation part 6.1427555 magnetization
Broyden mixing:
rms(total) = 0.70693E-01 rms(broyden)= 0.70576E-01
rms(prec ) = 0.82853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
2.2374 2.2374 1.1023 1.1023 0.7873 0.7455 0.7455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21302.75641885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87053573
PAW double counting = 19049.97752766 -18905.60103473
entropy T*S EENTRO = 0.03420986
eigenvalues EBANDS = -2193.42673320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91170322 eV
energy without entropy = -381.94591308 energy(sigma->0) = -381.92310651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1047098E-01 (-0.1271546E-01)
number of electron 183.9999903 magnetization
augmentation part 6.1451503 magnetization
Broyden mixing:
rms(total) = 0.37957E-01 rms(broyden)= 0.37729E-01
rms(prec ) = 0.48332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
2.4047 2.4047 1.0919 1.0919 0.8969 0.8969 0.8032 0.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21315.14276231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05385995
PAW double counting = 19035.65013097 -18891.23848578
entropy T*S EENTRO = 0.04149867
eigenvalues EBANDS = -2181.25568406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90123224 eV
energy without entropy = -381.94273091 energy(sigma->0) = -381.91506513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1131697E-02 (-0.1421843E-02)
number of electron 183.9999903 magnetization
augmentation part 6.1425121 magnetization
Broyden mixing:
rms(total) = 0.37074E-01 rms(broyden)= 0.37047E-01
rms(prec ) = 0.45340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
2.9695 2.5447 1.1543 1.1543 0.9939 0.9939 1.0029 0.5623 0.5623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21325.60764118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21267093
PAW double counting = 19032.67884212 -18888.25294111
entropy T*S EENTRO = 0.04060093
eigenvalues EBANDS = -2170.96184256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90010054 eV
energy without entropy = -381.94070147 energy(sigma->0) = -381.91363419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1311654E-02 (-0.8002324E-03)
number of electron 183.9999903 magnetization
augmentation part 6.1406633 magnetization
Broyden mixing:
rms(total) = 0.20292E-01 rms(broyden)= 0.20279E-01
rms(prec ) = 0.26159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
3.2474 2.5289 1.3056 1.3056 1.0107 1.0107 0.8732 0.8732 0.5953 0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21339.86438681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38862888
PAW double counting = 19016.35694052 -18871.91088841
entropy T*S EENTRO = 0.04077342
eigenvalues EBANDS = -2156.90269012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90141220 eV
energy without entropy = -381.94218562 energy(sigma->0) = -381.91500334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9280146E-02 (-0.1013910E-02)
number of electron 183.9999903 magnetization
augmentation part 6.1384091 magnetization
Broyden mixing:
rms(total) = 0.25215E-01 rms(broyden)= 0.25102E-01
rms(prec ) = 0.29156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
3.4546 2.5192 1.3913 1.3913 0.9561 0.9561 1.0121 1.0121 0.6048 0.6048
0.5114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21347.24515011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44521019
PAW double counting = 19002.95974557 -18858.51030877
entropy T*S EENTRO = 0.03726045
eigenvalues EBANDS = -2149.58766000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91069234 eV
energy without entropy = -381.94795280 energy(sigma->0) = -381.92311250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7878878E-02 (-0.2354145E-03)
number of electron 183.9999903 magnetization
augmentation part 6.1394687 magnetization
Broyden mixing:
rms(total) = 0.12383E-01 rms(broyden)= 0.12376E-01
rms(prec ) = 0.15116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
4.0372 2.4569 1.7707 1.1450 1.1450 1.1168 1.1168 0.6813 0.6813 0.8308
0.7196 0.7196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21352.82006370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47405281
PAW double counting = 18997.33444256 -18852.88119531
entropy T*S EENTRO = 0.03771953
eigenvalues EBANDS = -2144.05373743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91857122 eV
energy without entropy = -381.95629075 energy(sigma->0) = -381.93114440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8130184E-02 (-0.1500013E-03)
number of electron 183.9999903 magnetization
augmentation part 6.1396503 magnetization
Broyden mixing:
rms(total) = 0.76778E-02 rms(broyden)= 0.76702E-02
rms(prec ) = 0.93994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
5.0927 2.6235 2.1586 1.2445 1.1908 1.1908 0.9681 0.9681 0.9063 0.9063
0.6551 0.6551 0.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21358.26876022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50740617
PAW double counting = 18997.22401459 -18852.76821840
entropy T*S EENTRO = 0.03833234
eigenvalues EBANDS = -2138.64968620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92670141 eV
energy without entropy = -381.96503375 energy(sigma->0) = -381.93947885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.7401706E-02 (-0.1430338E-03)
number of electron 183.9999903 magnetization
augmentation part 6.1397668 magnetization
Broyden mixing:
rms(total) = 0.11078E-01 rms(broyden)= 0.11036E-01
rms(prec ) = 0.12401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5083
5.9204 2.5464 2.4128 1.1351 1.1351 1.1817 1.1817 1.1682 0.8850 0.8488
0.8488 0.6478 0.6478 0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21361.78564821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51822914
PAW double counting = 18994.86131676 -18850.40471481
entropy T*S EENTRO = 0.03926472
eigenvalues EBANDS = -2135.15276102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93410311 eV
energy without entropy = -381.97336783 energy(sigma->0) = -381.94719135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3777141E-02 (-0.5457430E-04)
number of electron 183.9999903 magnetization
augmentation part 6.1392796 magnetization
Broyden mixing:
rms(total) = 0.43589E-02 rms(broyden)= 0.43493E-02
rms(prec ) = 0.51025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
6.0640 2.7644 2.4513 1.3014 1.3014 1.0148 1.0148 1.1007 1.0894 1.0894
0.8120 0.8120 0.6441 0.6441 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21363.10119450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52267059
PAW double counting = 18996.49296140 -18852.03595586
entropy T*S EENTRO = 0.03868254
eigenvalues EBANDS = -2133.84525473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93788025 eV
energy without entropy = -381.97656280 energy(sigma->0) = -381.95077443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3792840E-02 (-0.2093425E-04)
number of electron 183.9999903 magnetization
augmentation part 6.1390324 magnetization
Broyden mixing:
rms(total) = 0.20012E-02 rms(broyden)= 0.19880E-02
rms(prec ) = 0.26411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
6.7194 3.1496 2.4485 1.5433 1.5433 1.1622 1.1622 1.2398 0.9516 0.9516
0.8640 0.8640 0.8553 0.6455 0.6455 0.5626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21363.66443521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51912384
PAW double counting = 18999.73792718 -18855.28202589
entropy T*S EENTRO = 0.03835975
eigenvalues EBANDS = -2133.28083307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94167309 eV
energy without entropy = -381.98003284 energy(sigma->0) = -381.95445968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4384662E-02 (-0.2426886E-04)
number of electron 183.9999903 magnetization
augmentation part 6.1391547 magnetization
Broyden mixing:
rms(total) = 0.12013E-02 rms(broyden)= 0.11998E-02
rms(prec ) = 0.15783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
7.5489 3.7264 2.4353 2.4353 1.1180 1.1180 1.1801 1.1801 1.1717 1.0309
1.0309 0.8947 0.8372 0.8372 0.6455 0.6455 0.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.28578419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51140657
PAW double counting = 19003.68150079 -18859.22522478
entropy T*S EENTRO = 0.03845037
eigenvalues EBANDS = -2132.65661683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94605776 eV
energy without entropy = -381.98450813 energy(sigma->0) = -381.95887455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2196466E-02 (-0.1135862E-04)
number of electron 183.9999903 magnetization
augmentation part 6.1390946 magnetization
Broyden mixing:
rms(total) = 0.16124E-02 rms(broyden)= 0.16102E-02
rms(prec ) = 0.18039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6735
7.7260 4.0517 2.4237 2.4237 1.1902 1.1902 1.2652 1.2652 1.1025 1.1025
1.0101 1.0101 0.8561 0.8251 0.8251 0.6454 0.6454 0.5649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.57384106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50728282
PAW double counting = 19004.11112787 -18859.65420396
entropy T*S EENTRO = 0.03851163
eigenvalues EBANDS = -2132.36734183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94825422 eV
energy without entropy = -381.98676585 energy(sigma->0) = -381.96109143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7618272E-03 (-0.3315408E-05)
number of electron 183.9999903 magnetization
augmentation part 6.1389994 magnetization
Broyden mixing:
rms(total) = 0.12411E-02 rms(broyden)= 0.12409E-02
rms(prec ) = 0.13764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
7.9371 4.3863 2.4689 2.4689 1.7087 1.4141 1.1095 1.1095 1.2598 1.2598
0.9579 0.9579 0.6451 0.6451 0.9808 0.8737 0.8271 0.8271 0.5642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.63651848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50643906
PAW double counting = 19003.86152025 -18859.40484080
entropy T*S EENTRO = 0.03849075
eigenvalues EBANDS = -2132.30431714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94901605 eV
energy without entropy = -381.98750680 energy(sigma->0) = -381.96184630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5639680E-03 (-0.2299700E-05)
number of electron 183.9999903 magnetization
augmentation part 6.1390588 magnetization
Broyden mixing:
rms(total) = 0.50863E-03 rms(broyden)= 0.50384E-03
rms(prec ) = 0.58518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7517
8.3370 5.0680 2.7145 2.5727 1.7423 1.7423 1.1351 1.1351 1.0869 1.0869
0.6451 0.6451 0.9586 0.9586 0.9933 0.9933 0.9929 0.8306 0.8306 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.66336816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50515586
PAW double counting = 19003.58813586 -18859.13148527
entropy T*S EENTRO = 0.03857891
eigenvalues EBANDS = -2132.27680753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94958002 eV
energy without entropy = -381.98815892 energy(sigma->0) = -381.96243965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.2438798E-03 (-0.1567364E-05)
number of electron 183.9999903 magnetization
augmentation part 6.1391180 magnetization
Broyden mixing:
rms(total) = 0.72301E-03 rms(broyden)= 0.72214E-03
rms(prec ) = 0.79192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
8.3877 5.1405 2.6559 2.6559 1.7450 1.7450 1.1503 1.1503 1.0798 1.0798
1.0734 1.0333 1.0333 0.8868 0.8868 0.6452 0.6452 0.7882 0.7882 0.8111
0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.68689925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50493886
PAW double counting = 19003.73139778 -18859.27472694
entropy T*S EENTRO = 0.03864958
eigenvalues EBANDS = -2132.25339424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94982390 eV
energy without entropy = -381.98847348 energy(sigma->0) = -381.96270709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4531386E-04 (-0.2025844E-06)
number of electron 183.9999903 magnetization
augmentation part 6.1391001 magnetization
Broyden mixing:
rms(total) = 0.67744E-03 rms(broyden)= 0.67739E-03
rms(prec ) = 0.74394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7087
8.4280 5.2407 2.7274 2.6056 1.7945 1.7945 1.2633 1.2633 1.0625 1.0625
0.9794 0.9794 1.0883 1.0883 0.6451 0.6451 1.0193 0.8352 0.8352 0.8351
0.8351 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.69305425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50495573
PAW double counting = 19003.69207253 -18859.23543180
entropy T*S EENTRO = 0.03864563
eigenvalues EBANDS = -2132.24726737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94986921 eV
energy without entropy = -381.98851484 energy(sigma->0) = -381.96275109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7308371E-04 (-0.1760443E-06)
number of electron 183.9999903 magnetization
augmentation part 6.1390873 magnetization
Broyden mixing:
rms(total) = 0.26297E-03 rms(broyden)= 0.26160E-03
rms(prec ) = 0.29547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7747
8.5909 5.7892 3.1439 2.6930 2.3118 1.6016 1.6016 1.1397 1.1397 1.2417
1.2417 1.1111 1.1111 0.9651 0.9651 0.6451 0.6451 0.8123 0.8123 0.9388
0.8761 0.8761 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.70005064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50487567
PAW double counting = 19003.55672514 -18859.10008162
entropy T*S EENTRO = 0.03862401
eigenvalues EBANDS = -2132.24024517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94994229 eV
energy without entropy = -381.98856631 energy(sigma->0) = -381.96281697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7896179E-04 (-0.3605618E-06)
number of electron 183.9999903 magnetization
augmentation part 6.1390666 magnetization
Broyden mixing:
rms(total) = 0.29689E-03 rms(broyden)= 0.29533E-03
rms(prec ) = 0.32417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7657
8.6439 6.0556 3.4067 2.5561 2.3424 1.6062 1.6062 1.3028 1.3028 1.1260
1.1260 1.1195 1.1195 0.9895 0.9895 0.6451 0.6451 0.8290 0.8290 0.9777
0.8835 0.8835 0.8277 0.5643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.71471070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50497695
PAW double counting = 19003.28253862 -18858.82594549
entropy T*S EENTRO = 0.03861231
eigenvalues EBANDS = -2132.22570326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95002126 eV
energy without entropy = -381.98863356 energy(sigma->0) = -381.96289203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1327115E-04 (-0.8692830E-07)
number of electron 183.9999903 magnetization
augmentation part 6.1390606 magnetization
Broyden mixing:
rms(total) = 0.18760E-03 rms(broyden)= 0.18756E-03
rms(prec ) = 0.20551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7775
8.7141 6.3276 3.7733 2.4667 2.4667 1.7003 1.7003 1.3578 1.3578 1.1523
1.1523 1.0529 1.0529 1.0815 1.0815 0.6451 0.6451 1.0317 0.5643 0.8881
0.8881 0.8173 0.8173 0.8518 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.72151118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50510374
PAW double counting = 19003.31066105 -18858.85407740
entropy T*S EENTRO = 0.03863294
eigenvalues EBANDS = -2132.21905400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95003453 eV
energy without entropy = -381.98866746 energy(sigma->0) = -381.96291217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1493762E-04 (-0.5815546E-07)
number of electron 183.9999903 magnetization
augmentation part 6.1390608 magnetization
Broyden mixing:
rms(total) = 0.10893E-03 rms(broyden)= 0.10881E-03
rms(prec ) = 0.11940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8023
8.8753 6.5244 4.0490 2.5677 2.5677 1.6240 1.6240 1.6668 1.6668 1.1360
1.1360 1.2669 1.1026 1.1026 0.6451 0.6451 0.9411 0.9411 0.5643 1.0522
0.8205 0.8205 0.9038 0.9038 0.8955 0.8174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.72804278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50518920
PAW double counting = 19003.32216357 -18858.86556836
entropy T*S EENTRO = 0.03865481
eigenvalues EBANDS = -2132.21265622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95004947 eV
energy without entropy = -381.98870427 energy(sigma->0) = -381.96293440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9724197E-05 (-0.4086743E-07)
number of electron 183.9999903 magnetization
augmentation part 6.1390608 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15007.74850472
-Hartree energ DENC = -21364.73008397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50508893
PAW double counting = 19003.35651459 -18858.89990933
entropy T*S EENTRO = 0.03866702
eigenvalues EBANDS = -2132.21054675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95005919 eV
energy without entropy = -381.98872621 energy(sigma->0) = -381.96294820
--------------------------------------------------------------------------------------------------------
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 -57.5021 2 -57.4384 3 -57.9417 4 -57.7949 5 -57.3321
6 -57.9960 7 -93.0491 8 -93.4501 9 -93.0030 10 -92.9679
11 -92.7505 12 -93.1187 13 -93.6894 14 -93.1143 15 -92.9183
16 -92.7484 17 -79.3881 18 -79.8217 19 -80.3983 20 -80.1735
21 -79.7585 22 -79.7357 23 -80.3776 24 -80.2337 25 -71.9184
26 -72.1498 27 -72.2908 28 -71.9000 29 -72.3796 30 -72.1950
31 -41.6819 32 -41.5652 33 -43.4239 34 -41.2050 35 -41.1746
36 -41.2821 37 -41.7802 38 -41.8115 39 -41.7382 40 -44.8017
41 -44.6719 42 -39.7276 43 -39.9360 44 -39.9504 45 -39.6043
46 -39.7127 47 -39.7872 48 -42.8224 49 -42.8612 50 -43.3301
51 -43.0926 52 -41.9175 53 -41.7379 54 -44.0298 55 -41.3274
56 -41.4222 57 -40.9358 58 -41.6913 59 -41.7146 60 -41.6315
61 -44.6863 62 -44.5705 63 -40.0678 64 -39.6836 65 -39.9817
66 -40.1156 67 -39.4856 68 -39.8547 69 -42.8330 70 -42.8416
71 -42.9722 72 -43.0038
E-fermi : -5.0672 XC(G=0): -1.0258 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9783 2.00000
2 -24.9094 2.00000
3 -24.4311 2.00000
4 -24.4225 2.00000
5 -24.3016 2.00000
6 -24.2402 2.00000
7 -23.7085 2.00000
8 -23.6429 2.00000
9 -20.8944 2.00000
10 -20.4701 2.00000
11 -20.2916 2.00000
12 -20.2820 2.00000
13 -19.5349 2.00000
14 -19.3983 2.00000
15 -17.2813 2.00000
16 -17.2395 2.00000
17 -16.7692 2.00000
18 -16.7036 2.00000
19 -16.2890 2.00000
20 -16.2759 2.00000
21 -13.6515 2.00000
22 -13.6338 2.00000
23 -13.3709 2.00000
24 -13.3135 2.00000
25 -12.9186 2.00000
26 -12.7591 2.00000
27 -12.5126 2.00000
28 -12.4779 2.00000
29 -12.3596 2.00000
30 -12.3284 2.00000
31 -11.8776 2.00000
32 -11.6750 2.00000
33 -11.5379 2.00000
34 -11.3943 2.00000
35 -11.2518 2.00000
36 -11.1299 2.00000
37 -10.5727 2.00000
38 -10.3196 2.00000
39 -10.3126 2.00000
40 -10.1720 2.00000
41 -10.0319 2.00000
42 -9.9298 2.00000
43 -9.7856 2.00000
44 -9.7064 2.00000
45 -9.6311 2.00000
46 -9.5842 2.00000
47 -9.4940 2.00000
48 -9.4200 2.00000
49 -9.4082 2.00000
50 -9.3438 2.00000
51 -9.2377 2.00000
52 -9.1533 2.00000
53 -9.1170 2.00000
54 -9.0508 2.00000
55 -8.9813 2.00000
56 -8.9298 2.00000
57 -8.8410 2.00000
58 -8.7106 2.00000
59 -8.6126 2.00000
60 -8.5813 2.00000
61 -8.5453 2.00000
62 -8.3859 2.00000
63 -8.2385 2.00000
64 -8.1655 2.00000
65 -8.0934 2.00000
66 -8.0690 2.00000
67 -7.9209 2.00000
68 -7.8398 2.00000
69 -7.8205 2.00000
70 -7.7591 2.00000
71 -7.6934 2.00000
72 -7.5514 2.00000
73 -7.4192 2.00000
74 -7.3554 2.00000
75 -7.2539 2.00000
76 -7.2187 2.00000
77 -7.1931 2.00000
78 -7.0081 2.00000
79 -6.9490 2.00000
80 -6.8731 2.00000
81 -6.7460 2.00000
82 -6.7275 2.00000
83 -6.5805 2.00000
84 -6.5687 2.00000
85 -6.0763 2.00000
86 -5.9713 2.00000
87 -5.9240 2.00000
88 -5.6345 2.00045
89 -5.4904 2.01079
90 -5.3857 2.04681
91 -5.2517 2.03028
92 -5.2049 1.91166
93 -0.8271 -0.00000
94 -0.7362 -0.00000
95 -0.4355 -0.00000
96 -0.2953 -0.00000
97 -0.2601 -0.00000
98 -0.1451 -0.00000
99 -0.1126 -0.00000
100 -0.0059 -0.00000
101 0.1392 -0.00000
102 0.1673 -0.00000
103 0.2447 -0.00000
104 0.3108 0.00000
105 0.3571 0.00000
106 0.4023 0.00000
107 0.4884 0.00000
108 0.5128 0.00000
109 0.5483 0.00000
110 0.5726 0.00000
111 0.5806 0.00000
112 0.6655 0.00000
113 0.6910 0.00000
114 0.7117 0.00000
115 0.7443 0.00000
116 0.7858 0.00000
117 0.8039 0.00000
118 0.8252 0.00000
119 0.8356 0.00000
120 0.8579 0.00000
121 0.8859 0.00000
122 0.9180 0.00000
123 0.9672 0.00000
124 1.0140 0.00000
125 1.0342 0.00000
126 1.0737 0.00000
127 1.0869 0.00000
128 1.0939 0.00000
129 1.1374 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.001 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.001 -4.311 0.002 -0.003 8.436 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.432 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.424
-0.004 -0.005 8.436 -0.003 0.005 -18.642 0.005 -0.010
-0.010 -0.013 -0.003 8.432 -0.001 0.005 -18.634 0.003
0.003 0.004 0.005 -0.001 8.424 -0.010 0.003 -18.619
total augmentation occupancy for first ion, spin component: 1
7.336 -3.121 0.090 0.190 -0.024 0.013 0.030 -0.004
-3.121 1.355 -0.068 -0.152 0.025 -0.007 -0.017 0.002
0.090 -0.068 1.590 -0.003 -0.007 0.138 -0.003 0.006
0.190 -0.152 -0.003 1.595 0.011 -0.003 0.133 -0.001
-0.024 0.025 -0.007 0.011 1.624 0.006 -0.001 0.126
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 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 4633.14985 4497.93283 5876.65346 577.25974 -560.20337 1172.26640
Hartree 6595.77678 6628.47131 8140.48495 522.76418 -465.06073 1138.78147
E(xc) -723.79742 -724.41640 -724.39400 0.02458 -0.25766 -0.21031
Local -13204.71860-13119.93043-15996.16641 -1099.71087 1001.80342 -2313.23290
n-local -64.92096 -61.70475 -62.93588 -0.79493 -0.62734 0.16374
augment 10.64457 10.46761 9.75968 -0.21562 1.58525 -0.15441
Kinetic 2740.53729 2743.28060 2731.66187 5.61970 19.73219 3.20396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.5657430 -13.1364756 -12.1735871 4.9467867 -3.0282406 0.8179585
in kB -0.1007134 -2.3385515 -2.1671384 0.8806255 -0.5390865 0.1456127
external PRESSURE = -1.5354677 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.646E+02 0.186E+03 0.262E+02 -.642E+02 -.183E+03 -.259E+02 -.337E+00 -.297E+01 -.334E+00 0.749E-04 -.376E-05 0.247E-04
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0.859E+02 -.207E+02 -.286E+02 -.926E+02 0.230E+02 0.275E+02 0.667E+01 -.240E+01 0.994E+00 0.143E-04 0.154E-05 0.597E-06
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-.340E+02 -.563E+02 0.918E+02 0.376E+02 0.632E+02 -.972E+02 -.333E+01 -.621E+01 0.504E+01 -.262E-04 -.493E-04 -.151E-04
-.659E+00 -.248E+02 -.849E+02 0.149E+01 0.260E+02 0.899E+02 -.730E+00 -.123E+01 -.518E+01 -.221E-04 0.382E-04 0.476E-05
0.317E+02 0.362E+02 -.236E+02 -.342E+02 -.425E+02 0.233E+02 0.171E+01 0.553E+01 0.579E+00 -.264E-04 0.831E-05 -.390E-04
0.529E+02 -.483E+02 -.519E+01 -.559E+02 0.507E+02 0.388E+01 0.342E+01 -.294E+01 0.189E+01 -.360E-04 0.151E-04 -.153E-04
0.128E+02 -.814E+02 0.140E+02 -.130E+02 0.861E+02 -.161E+02 0.295E+00 -.486E+01 0.207E+01 -.123E-04 -.262E-04 0.165E-04
0.527E+01 -.367E+02 -.723E+02 -.512E+01 0.373E+02 0.775E+02 -.106E+00 -.685E+00 -.528E+01 -.656E-05 -.107E-04 0.371E-04
0.624E+02 -.147E+02 0.788E+00 -.669E+02 0.124E+02 -.189E+01 0.476E+01 0.218E+01 0.108E+01 -.183E-04 -.195E-04 0.683E-05
-.304E+02 -.853E+02 0.908E+02 0.319E+02 0.912E+02 -.959E+02 -.162E+01 -.598E+01 0.534E+01 -.910E-05 -.401E-04 -.304E-04
-.352E+02 -.830E+02 -.775E+02 0.354E+02 0.878E+02 0.833E+02 -.161E+00 -.508E+01 -.619E+01 -.409E-05 -.653E-05 0.457E-04
-.455E+02 0.149E+02 0.535E+02 0.462E+02 -.151E+02 -.570E+02 -.620E+00 0.201E+00 0.312E+01 -.948E-06 -.272E-04 -.372E-04
-.718E+02 0.290E+02 -.185E+02 0.742E+02 -.300E+02 0.201E+02 -.234E+01 0.893E+00 -.173E+01 0.826E-05 -.185E-04 -.736E-04
0.348E+02 0.458E+02 0.197E+00 -.375E+02 -.471E+02 0.877E+00 0.260E+01 0.142E+01 -.104E+01 0.283E-05 -.154E-04 -.582E-04
0.449E+01 0.914E+00 0.534E+02 -.513E+01 0.130E+01 -.565E+02 0.529E+00 -.190E+01 0.263E+01 0.461E-05 -.304E-04 -.447E-05
0.328E+02 -.216E+01 -.297E+02 -.348E+02 0.381E+01 0.299E+02 0.220E+01 -.192E+01 -.338E+00 -.394E-04 0.121E-04 -.678E-04
0.167E+02 0.587E+02 -.248E+02 -.179E+02 -.617E+02 0.251E+02 0.119E+01 0.285E+01 -.374E+00 -.180E-04 -.306E-04 -.932E-04
-.277E+02 -.538E+02 -.581E+02 0.284E+02 0.591E+02 0.596E+02 -.107E+01 -.627E+01 -.181E+01 0.167E-05 0.652E-04 -.387E-04
-.766E+02 0.549E+02 -.470E+02 0.811E+02 -.580E+02 0.483E+02 -.534E+01 0.358E+01 -.164E+01 0.517E-04 -.393E-04 -.571E-04
-.710E+02 0.111E+02 0.655E+02 0.764E+02 -.941E+01 -.704E+02 -.520E+01 -.164E+01 0.485E+01 -.674E-04 -.530E-05 0.595E-04
-.347E+02 0.847E+02 -.319E+02 0.367E+02 -.904E+02 0.364E+02 -.189E+01 0.560E+01 -.431E+01 -.316E-04 0.891E-04 -.776E-04
-----------------------------------------------------------------------------------------------
0.298E+02 -.538E+02 -.320E+02 -.568E-12 0.284E-13 0.284E-13 -.298E+02 0.538E+02 0.320E+02 -.271E-03 -.151E-02 -.301E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63228 10.51901 5.03673 0.034392 -0.020977 0.057329
8.21050 7.90348 4.33145 0.014109 -0.010169 0.031906
4.30710 9.09134 3.56761 0.028679 0.050735 -0.001878
19.56148 12.85230 7.14744 0.125907 0.791988 0.018252
16.89419 11.61965 7.78814 -0.709931 1.542861 -0.672050
17.68997 15.51869 7.12879 0.084262 -0.090063 0.068921
8.23646 9.77122 4.41448 -0.392923 -0.150987 -0.212633
5.24188 10.68803 3.83554 -0.095893 0.185505 -0.046054
10.88858 10.72837 5.53112 -0.025118 -0.026236 0.135691
13.34038 9.39006 5.18360 -0.305087 -0.127056 -0.468446
11.38849 8.36487 7.40707 -0.112134 0.186158 0.528562
18.32765 11.58259 6.60895 -0.309335 -0.294376 0.418603
19.19921 14.56721 6.45539 -0.085312 0.457631 -0.201369
18.94555 8.45420 6.36193 0.042012 0.049764 0.685181
16.91589 6.45609 5.29437 0.909741 -0.341481 0.830529
16.81681 7.33739 8.25113 -0.921971 0.353931 -0.681842
8.62504 10.37420 2.92299 -0.054631 0.052171 0.039206
9.34443 10.26270 5.52157 -0.758338 -0.139571 0.205127
5.97525 11.24019 2.43004 0.134196 -0.195819 0.280230
4.17207 11.89424 4.27300 0.156213 -0.005615 -0.132321
17.72532 11.77892 5.08664 -0.208959 -0.525457 0.171989
18.85058 10.04555 6.80297 0.363048 -0.616394 -0.330233
18.98533 14.34319 4.80490 0.197566 -0.020809 -0.019782
20.55417 15.54432 6.62270 -0.217650 0.131695 0.308571
11.84582 9.37450 6.06270 0.117419 -0.064223 -0.226121
10.55947 9.15273 8.71640 -0.067463 0.045416 -0.243962
13.43433 11.09840 4.79616 -0.416873 -0.558247 0.267682
17.53878 7.46364 6.65581 -0.198323 -0.248103 -0.662270
17.86026 7.71555 9.51739 1.829117 0.664169 1.450401
17.96844 5.17752 4.72707 -0.627911 0.626959 0.101887
6.30536 9.94774 5.92195 -0.047282 0.004811 -0.002513
6.90402 11.52761 5.39916 -0.059189 -0.029409 -0.037776
7.88476 10.83664 2.47389 0.047495 -0.046461 0.049883
8.05180 7.43757 5.31631 -0.001346 0.033855 -0.014556
9.16297 7.52137 3.93120 -0.016607 0.031786 0.005573
7.41039 7.56184 3.65548 0.020689 -0.004015 0.010550
3.51451 9.21823 2.81987 -0.099433 -0.020670 -0.083516
3.84171 8.75078 4.50368 -0.042070 -0.029379 0.048784
4.97280 8.28911 3.22150 0.038616 -0.030329 -0.027972
5.41286 11.67449 1.77906 -0.192588 0.158681 -0.233085
3.32936 11.62109 4.65650 -0.187931 -0.037151 0.076915
11.35339 11.13613 4.18516 -0.571150 -0.029546 -0.090870
11.01293 11.89738 6.47289 0.017687 -0.095603 -0.043642
14.38692 8.85452 6.06584 0.452842 -0.073369 0.258377
13.48102 8.56080 3.86936 -0.315365 0.536147 0.712698
10.44984 7.34089 6.92042 -0.222044 -0.287866 -0.070691
12.60390 7.73889 8.00971 0.045678 0.055488 -0.172791
9.61537 9.50376 8.56600 -0.064703 -0.105044 -0.085292
11.02473 9.77489 9.37163 0.243951 -0.046510 -0.017728
14.38481 11.34700 4.77203 1.929084 1.065992 -0.220694
12.91085 11.75165 5.40949 0.794597 -0.290903 -0.293471
19.32235 12.90227 8.22237 0.208638 0.080632 0.156104
20.65713 12.69815 7.06922 -0.363523 -0.172298 -0.228580
18.11078 12.47125 4.54330 0.309799 0.633716 -0.345648
17.05954 11.87005 8.84596 0.096699 -0.073361 -0.137475
16.57303 10.60073 7.68329 -0.798956 -0.771901 0.262591
16.09952 12.30530 7.35772 0.497877 -0.629316 0.580066
17.64581 16.53353 6.68896 0.161347 -0.161384 -0.023057
17.72828 15.65571 8.22304 0.046190 -0.056793 -0.024480
16.71323 15.05420 6.90255 0.234669 -0.135679 -0.015722
19.18062 15.07260 4.18956 -0.034840 -0.096776 0.247117
20.54589 16.15466 7.38765 0.033635 -0.216063 -0.349172
19.22563 8.34217 4.91996 0.109075 -0.031204 -0.362107
20.10006 7.99360 7.19598 -0.024955 -0.135542 -0.163497
15.68487 5.80033 5.80712 -0.082372 0.056211 0.033642
16.68827 7.30210 4.12655 -0.114347 0.315266 -0.387958
15.69138 8.34267 8.41618 0.236223 -0.269533 -0.111328
16.27498 5.96185 8.41364 0.053414 -0.111259 -0.023621
18.03475 8.70782 9.79078 -0.290345 -0.979933 -0.307396
18.70416 7.15461 9.76197 -0.833815 0.443702 -0.302924
18.70014 5.40806 4.06677 0.185265 0.013521 -0.116034
18.23991 4.41186 5.32932 0.070580 -0.165910 0.150190
-----------------------------------------------------------------------------------
total drift: 0.017960 -0.040813 0.033717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.9500591895 eV
energy without entropy= -381.9887262122 energy(sigma->0) = -381.96294820
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.500 0.013 2.186
2 0.672 1.503 0.017 2.192
3 0.672 1.508 0.017 2.198
4 0.672 1.490 0.013 2.176
5 0.673 1.511 0.017 2.201
6 0.670 1.488 0.017 2.175
7 0.669 0.969 0.339 1.977
8 0.673 0.963 0.319 1.954
9 0.685 0.991 0.292 1.968
10 0.682 0.972 0.230 1.884
11 0.679 0.982 0.237 1.898
12 0.669 0.980 0.352 2.002
13 0.670 0.934 0.302 1.907
14 0.673 0.960 0.270 1.902
15 0.679 0.965 0.219 1.862
16 0.680 0.991 0.249 1.920
17 1.243 2.949 0.010 4.202
18 1.239 2.988 0.006 4.234
19 1.242 2.955 0.010 4.207
20 1.245 2.945 0.011 4.200
21 1.242 2.964 0.011 4.216
22 1.235 2.979 0.005 4.219
23 1.240 2.950 0.010 4.200
24 1.247 2.932 0.010 4.189
25 0.972 2.211 0.006 3.190
26 0.964 2.228 0.014 3.206
27 0.980 2.224 0.016 3.220
28 0.974 2.176 0.006 3.155
29 0.962 2.227 0.013 3.202
30 0.962 2.233 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.161 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 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.156 0.006 0.000 0.163
41 0.156 0.006 0.000 0.163
42 0.152 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.154 0.001 0.000 0.155
45 0.144 0.001 0.000 0.144
46 0.155 0.001 0.000 0.155
47 0.151 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.171 0.005 0.000 0.177
51 0.157 0.004 0.000 0.161
52 0.160 0.002 0.000 0.162
53 0.157 0.002 0.000 0.159
54 0.154 0.006 0.000 0.161
55 0.161 0.002 0.000 0.164
56 0.167 0.002 0.000 0.170
57 0.156 0.002 0.000 0.157
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.164
60 0.160 0.002 0.000 0.162
61 0.153 0.006 0.000 0.159
62 0.152 0.006 0.000 0.158
63 0.154 0.001 0.000 0.155
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.154 0.001 0.000 0.155
67 0.149 0.001 0.000 0.150
68 0.152 0.001 0.000 0.153
69 0.154 0.004 0.000 0.158
70 0.155 0.004 0.000 0.158
71 0.162 0.004 0.000 0.167
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.13 55.78 3.05 91.96
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 714.567
User time (sec): 644.203
System time (sec): 70.365
Elapsed time (sec): 716.201
Maximum memory used (kb): 1302892.
Average memory used (kb): N/A
Minor page faults: 382906
Major page faults: 0
Voluntary context switches: 12888