iterations/neb0_image06_iter46_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:48:23
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 0.218 0.526 0.329- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.270 0.396 0.282- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.140 0.455 0.231- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.652 0.643 0.483- 53 1.11 52 1.12 12 1.85 13 1.87
5 0.561 0.582 0.516- 55 1.13 56 1.14 57 1.14 12 1.83
6 0.593 0.776 0.481- 58 1.10 59 1.10 60 1.10 13 1.89
7 0.271 0.489 0.287- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.171 0.535 0.249- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.362 0.539 0.364- 42 1.48 43 1.51 18 1.66 25 1.75
10 0.444 0.472 0.344- 45 1.52 44 1.57 25 1.72 27 1.86
11 0.376 0.420 0.490- 47 1.50 46 1.51 26 1.74 25 1.77
12 0.611 0.579 0.447- 22 1.65 21 1.70 5 1.83 4 1.85
13 0.642 0.728 0.436- 24 1.67 23 1.68 4 1.87 6 1.89
14 0.634 0.422 0.431- 63 1.50 64 1.50 22 1.65 28 1.73
15 0.569 0.321 0.361- 65 1.50 66 1.51 30 1.71 28 1.79
16 0.563 0.367 0.555- 67 1.47 68 1.49 28 1.74 29 1.74
17 0.284 0.519 0.188- 33 0.99 7 1.66
18 0.310 0.512 0.360- 7 1.65 9 1.66
19 0.195 0.562 0.156- 40 0.98 8 1.67
20 0.136 0.595 0.278- 41 0.98 8 1.66
21 0.596 0.587 0.338- 54 0.99 12 1.70
22 0.628 0.501 0.459- 14 1.65 12 1.65
23 0.638 0.715 0.326- 61 0.97 13 1.68
24 0.689 0.772 0.452- 62 0.95 13 1.67
25 0.395 0.472 0.402- 10 1.72 9 1.75 11 1.77
26 0.347 0.459 0.576- 48 1.01 49 1.02 11 1.74
27 0.450 0.563 0.323- 50 1.09 51 1.14 10 1.86
28 0.588 0.372 0.451- 14 1.73 16 1.74 15 1.79
29 0.599 0.386 0.642- 69 1.04 70 1.04 16 1.74
30 0.603 0.259 0.322- 71 1.01 72 1.01 15 1.71
31 0.206 0.498 0.388- 1 1.10
32 0.226 0.577 0.353- 1 1.10
33 0.259 0.543 0.159- 17 0.99
34 0.264 0.372 0.348- 2 1.10
35 0.301 0.376 0.256- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.462 0.181- 3 1.10
38 0.124 0.438 0.293- 3 1.10
39 0.161 0.414 0.208- 3 1.10
40 0.176 0.584 0.112- 19 0.98
41 0.107 0.581 0.304- 20 0.98
42 0.378 0.559 0.274- 9 1.48
43 0.362 0.598 0.427- 9 1.51
44 0.476 0.433 0.408- 10 1.57
45 0.449 0.437 0.254- 10 1.52
46 0.345 0.369 0.451- 11 1.51
47 0.417 0.387 0.528- 11 1.50
48 0.316 0.476 0.564- 26 1.01
49 0.363 0.491 0.619- 26 1.02
50 0.486 0.560 0.312- 27 1.09
51 0.439 0.585 0.390- 27 1.14
52 0.642 0.642 0.554- 4 1.12
53 0.688 0.628 0.473- 4 1.11
54 0.610 0.624 0.305- 21 0.99
55 0.564 0.587 0.590- 5 1.13
56 0.551 0.530 0.491- 5 1.14
57 0.539 0.624 0.488- 5 1.14
58 0.592 0.827 0.452- 6 1.10
59 0.595 0.782 0.554- 6 1.10
60 0.560 0.753 0.467- 6 1.10
61 0.644 0.752 0.287- 23 0.97
62 0.688 0.805 0.499- 24 0.95
63 0.645 0.418 0.334- 14 1.50
64 0.674 0.402 0.486- 14 1.50
65 0.527 0.289 0.394- 15 1.50
66 0.560 0.365 0.281- 15 1.51
67 0.527 0.416 0.566- 16 1.47
68 0.546 0.298 0.568- 16 1.49
69 0.605 0.436 0.659- 29 1.04
70 0.627 0.356 0.657- 29 1.04
71 0.627 0.269 0.278- 30 1.01
72 0.612 0.220 0.362- 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)
0.217553460 0.526411740 0.329344650
0.269793690 0.395601570 0.282486270
0.139542710 0.455140120 0.230918560
0.652108680 0.642520070 0.482744700
0.560727370 0.581991650 0.515756160
0.592658350 0.776188450 0.481295440
0.271167280 0.488900760 0.287445810
0.170963400 0.534939080 0.248937190
0.361773620 0.539234990 0.363542060
0.444175630 0.471681290 0.343796530
0.376324290 0.420419630 0.489967340
0.611077790 0.578950930 0.446528950
0.642054770 0.728004090 0.436186510
0.634176500 0.421648930 0.431301510
0.568607960 0.320891860 0.360637870
0.562849840 0.367132540 0.555023630
0.283772850 0.519229230 0.187910560
0.309586580 0.512409950 0.359561280
0.195498770 0.562238680 0.155984790
0.135518410 0.594800570 0.277802620
0.595876850 0.586721370 0.338166000
0.628436660 0.501103100 0.458614930
0.637933140 0.714847090 0.325990080
0.688507270 0.772301410 0.451934220
0.394523790 0.472444890 0.401672840
0.347373000 0.458841370 0.576387910
0.449981100 0.563217650 0.323131330
0.588052310 0.371574340 0.450858550
0.599033330 0.386142090 0.642131680
0.602871440 0.258793100 0.321956120
0.206219370 0.498049310 0.388184510
0.225909220 0.577195770 0.352915350
0.258765580 0.542591280 0.158719320
0.264445110 0.372344490 0.348096180
0.301478710 0.376495450 0.255565500
0.243005890 0.379355260 0.237403980
0.112902040 0.461709780 0.181238230
0.123811980 0.438083880 0.293298230
0.161343160 0.414456900 0.207649240
0.176498370 0.584392190 0.111878660
0.106776840 0.581408640 0.303931590
0.378111850 0.558672640 0.273832290
0.362366870 0.597759980 0.426694970
0.476250070 0.433131410 0.408179640
0.449155500 0.437243700 0.254001350
0.344675130 0.369365800 0.450958620
0.417058760 0.387224690 0.528313290
0.316489450 0.475932480 0.563908240
0.363374520 0.490531920 0.618924360
0.485950880 0.560144140 0.312088120
0.439425060 0.584884090 0.390136820
0.641812670 0.641778200 0.554269410
0.687512020 0.628116690 0.473129010
0.610268710 0.623969180 0.305116490
0.563851110 0.587014110 0.590381470
0.551244130 0.530234320 0.490918910
0.538683770 0.623563130 0.488269250
0.591842230 0.826819560 0.452202710
0.594929540 0.782197670 0.554312680
0.560094500 0.752785330 0.466991420
0.643966370 0.752435630 0.287366870
0.688049190 0.804504830 0.498607080
0.644796180 0.417503070 0.333787250
0.673622470 0.401508100 0.486491640
0.526554390 0.289475090 0.394082970
0.560306870 0.365080930 0.280869040
0.526521290 0.415856980 0.566065040
0.546201770 0.297521650 0.567690460
0.604595690 0.435741960 0.658673920
0.626607120 0.356286810 0.656913370
0.627340340 0.269435010 0.278220100
0.612342380 0.220178510 0.361514040
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)
0.21755346 0.52641174 0.32934465
0.26979369 0.39560157 0.28248627
0.13954271 0.45514012 0.23091856
0.65210868 0.64252007 0.48274470
0.56072737 0.58199165 0.51575616
0.59265835 0.77618845 0.48129544
0.27116728 0.48890076 0.28744581
0.17096340 0.53493908 0.24893719
0.36177362 0.53923499 0.36354206
0.44417563 0.47168129 0.34379653
0.37632429 0.42041963 0.48996734
0.61107779 0.57895093 0.44652895
0.64205477 0.72800409 0.43618651
0.63417650 0.42164893 0.43130151
0.56860796 0.32089186 0.36063787
0.56284984 0.36713254 0.55502363
0.28377285 0.51922923 0.18791056
0.30958658 0.51240995 0.35956128
0.19549877 0.56223868 0.15598479
0.13551841 0.59480057 0.27780262
0.59587685 0.58672137 0.33816600
0.62843666 0.50110310 0.45861493
0.63793314 0.71484709 0.32599008
0.68850727 0.77230141 0.45193422
0.39452379 0.47244489 0.40167284
0.34737300 0.45884137 0.57638791
0.44998110 0.56321765 0.32313133
0.58805231 0.37157434 0.45085855
0.59903333 0.38614209 0.64213168
0.60287144 0.25879310 0.32195612
0.20621937 0.49804931 0.38818451
0.22590922 0.57719577 0.35291535
0.25876558 0.54259128 0.15871932
0.26444511 0.37234449 0.34809618
0.30147871 0.37649545 0.25556550
0.24300589 0.37935526 0.23740398
0.11290204 0.46170978 0.18123823
0.12381198 0.43808388 0.29329823
0.16134316 0.41445690 0.20764924
0.17649837 0.58439219 0.11187866
0.10677684 0.58140864 0.30393159
0.37811185 0.55867264 0.27383229
0.36236687 0.59775998 0.42669497
0.47625007 0.43313141 0.40817964
0.44915550 0.43724370 0.25400135
0.34467513 0.36936580 0.45095862
0.41705876 0.38722469 0.52831329
0.31648945 0.47593248 0.56390824
0.36337452 0.49053192 0.61892436
0.48595088 0.56014414 0.31208812
0.43942506 0.58488409 0.39013682
0.64181267 0.64177820 0.55426941
0.68751202 0.62811669 0.47312901
0.61026871 0.62396918 0.30511649
0.56385111 0.58701411 0.59038147
0.55124413 0.53023432 0.49091891
0.53868377 0.62356313 0.48826925
0.59184223 0.82681956 0.45220271
0.59492954 0.78219767 0.55431268
0.56009450 0.75278533 0.46699142
0.64396637 0.75243563 0.28736687
0.68804919 0.80450483 0.49860708
0.64479618 0.41750307 0.33378725
0.67362247 0.40150810 0.48649164
0.52655439 0.28947509 0.39408297
0.56030687 0.36508093 0.28086904
0.52652129 0.41585698 0.56606504
0.54620177 0.29752165 0.56769046
0.60459569 0.43574196 0.65867392
0.62660712 0.35628681 0.65691337
0.62734034 0.26943501 0.27822010
0.61234238 0.22017851 0.36151404
position of ions in cartesian coordinates (Angst):
6.52660380 10.52823480 4.94016975
8.09381070 7.91203140 4.23729405
4.18628130 9.10280240 3.46377840
19.56326040 12.85040140 7.24117050
16.82182110 11.63983300 7.73634240
17.77975050 15.52376900 7.21943160
8.13501840 9.77801520 4.31168715
5.12890200 10.69878160 3.73405785
10.85320860 10.78469980 5.45313090
13.32526890 9.43362580 5.15694795
11.28972870 8.40839260 7.34951010
18.33233370 11.57901860 6.69793425
19.26164310 14.56008180 6.54279765
19.02529500 8.43297860 6.46952265
17.05823880 6.41783720 5.40956805
16.88549520 7.34265080 8.32535445
8.51318550 10.38458460 2.81865840
9.28759740 10.24819900 5.39341920
5.86496310 11.24477360 2.33977185
4.06555230 11.89601140 4.16703930
17.87630550 11.73442740 5.07249000
18.85309980 10.02206200 6.87922395
19.13799420 14.29694180 4.88985120
20.65521810 15.44602820 6.77901330
11.83571370 9.44889780 6.02509260
10.42119000 9.17682740 8.64581865
13.49943300 11.26435300 4.84696995
17.64156930 7.43148680 6.76287825
17.97099990 7.72284180 9.63197520
18.08614320 5.17586200 4.82934180
6.18658110 9.96098620 5.82276765
6.77727660 11.54391540 5.29373025
7.76296740 10.85182560 2.38078980
7.93335330 7.44688980 5.22144270
9.04436130 7.52990900 3.83348250
7.29017670 7.58710520 3.56105970
3.38706120 9.23419560 2.71857345
3.71435940 8.76167760 4.39947345
4.84029480 8.28913800 3.11473860
5.29495110 11.68784380 1.67817990
3.20330520 11.62817280 4.55897385
11.34335550 11.17345280 4.10748435
10.87100610 11.95519960 6.40042455
14.28750210 8.66262820 6.12269460
13.47466500 8.74487400 3.81002025
10.34025390 7.38731600 6.76437930
12.51176280 7.74449380 7.92469935
9.49468350 9.51864960 8.45862360
10.90123560 9.81063840 9.28386540
14.57852640 11.20288280 4.68132180
13.18275180 11.69768180 5.85205230
19.25438010 12.83556400 8.31404115
20.62536060 12.56233380 7.09693515
18.30806130 12.47938360 4.57674735
16.91553330 11.74028220 8.85572205
16.53732390 10.60468640 7.36378365
16.16051310 12.47126260 7.32403875
17.75526690 16.53639120 6.78304065
17.84788620 15.64395340 8.31469020
16.80283500 15.05570660 7.00487130
19.31899110 15.04871260 4.31050305
20.64147570 16.09009660 7.47910620
19.34388540 8.35006140 5.00680875
20.20867410 8.03016200 7.29737460
15.79663170 5.78950180 5.91124455
16.80920610 7.30161860 4.21303560
15.79563870 8.31713960 8.49097560
16.38605310 5.95043300 8.51535690
18.13787070 8.71483920 9.88010880
18.79821360 7.12573620 9.85370055
18.82021020 5.38870020 4.17330150
18.37027140 4.40357020 5.42271060
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 2385
Maximum index for augmentation-charges 1422 (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) : 0.1436029E+04 (-0.4415722E+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 = 14716.62783144
-Hartree energ DENC = -20251.13667523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.29626836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04017892
eigenvalues EBANDS = -1098.64863125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1436.02892443 eV
energy without entropy = 1435.98874550 energy(sigma->0) = 1436.01553145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1202285E+04 (-0.1126675E+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 = 14716.62783144
-Hartree energ DENC = -20251.13667523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.29626836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05891538
eigenvalues EBANDS = -2300.95212510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.74416704 eV
energy without entropy = 233.68525165 energy(sigma->0) = 233.72452858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5981524E+03 (-0.5945504E+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 = 14716.62783144
-Hartree energ DENC = -20251.13667523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.29626836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02790516
eigenvalues EBANDS = -2899.07352543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.40824352 eV
energy without entropy = -364.43614867 energy(sigma->0) = -364.41754524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6579033E+02 (-0.6557032E+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 = 14716.62783144
-Hartree energ DENC = -20251.13667523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.29626836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01172591
eigenvalues EBANDS = -2964.84767686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.19857419 eV
energy without entropy = -430.21030011 energy(sigma->0) = -430.20248283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1453198E+01 (-0.1450727E+01)
number of electron 183.9999928 magnetization
augmentation part 8.2148862 magnetization
Broyden mixing:
rms(total) = 0.42095E+01 rms(broyden)= 0.42071E+01
rms(prec ) = 0.43691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -20251.13667523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.29626836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01172482
eigenvalues EBANDS = -2966.30087342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.65177184 eV
energy without entropy = -431.66349666 energy(sigma->0) = -431.65568012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4477770E+02 (-0.1493662E+02)
number of electron 183.9999939 magnetization
augmentation part 6.2933101 magnetization
Broyden mixing:
rms(total) = 0.20567E+01 rms(broyden)= 0.20559E+01
rms(prec ) = 0.20943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -20675.05598420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.24520179
PAW double counting = 10023.13755985 -9877.53507721
entropy T*S EENTRO = 0.05201063
eigenvalues EBANDS = -2517.58731703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.87406915 eV
energy without entropy = -386.92607977 energy(sigma->0) = -386.89140602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3253936E+01 (-0.1252333E+01)
number of electron 183.9999940 magnetization
augmentation part 6.0258779 magnetization
Broyden mixing:
rms(total) = 0.10334E+01 rms(broyden)= 0.10331E+01
rms(prec ) = 0.10591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
1.2728 1.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -20810.20508689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.93759392
PAW double counting = 14711.86136955 -14566.87260673
entropy T*S EENTRO = 0.03708642
eigenvalues EBANDS = -2386.24802685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62013354 eV
energy without entropy = -383.65721996 energy(sigma->0) = -383.63249568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1441159E+01 (-0.2715183E+00)
number of electron 183.9999939 magnetization
augmentation part 6.1127709 magnetization
Broyden mixing:
rms(total) = 0.44184E+00 rms(broyden)= 0.44176E+00
rms(prec ) = 0.46126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
2.2216 1.0593 1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -20884.01067686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.90554322
PAW double counting = 16862.06580956 -16717.27422466
entropy T*S EENTRO = 0.03726948
eigenvalues EBANDS = -2314.77223198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.17897420 eV
energy without entropy = -382.21624368 energy(sigma->0) = -382.19139736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5592202E+00 (-0.1279964E+00)
number of electron 183.9999939 magnetization
augmentation part 6.0933507 magnetization
Broyden mixing:
rms(total) = 0.13350E+00 rms(broyden)= 0.13335E+00
rms(prec ) = 0.15358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.2772 1.1121 0.9533 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -20964.56475799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.85978322
PAW double counting = 18458.66333364 -18314.13697403
entropy T*S EENTRO = 0.03680315
eigenvalues EBANDS = -2237.34747905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.61975403 eV
energy without entropy = -381.65655718 energy(sigma->0) = -381.63202175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6138128E-01 (-0.6077650E-01)
number of electron 183.9999939 magnetization
augmentation part 6.0841509 magnetization
Broyden mixing:
rms(total) = 0.97742E-01 rms(broyden)= 0.97572E-01
rms(prec ) = 0.11362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
2.2910 1.1510 0.8891 0.8295 0.8295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -20985.47392135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.46808601
PAW double counting = 18575.84483366 -18431.29892719
entropy T*S EENTRO = 0.04071869
eigenvalues EBANDS = -2217.00869959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.55837275 eV
energy without entropy = -381.59909143 energy(sigma->0) = -381.57194564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4089083E-01 (-0.8705117E-02)
number of electron 183.9999939 magnetization
augmentation part 6.0801138 magnetization
Broyden mixing:
rms(total) = 0.78527E-01 rms(broyden)= 0.78459E-01
rms(prec ) = 0.94597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
2.2873 1.1976 0.8583 0.8583 0.8880 0.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -20995.57114556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.69050751
PAW double counting = 18598.80927660 -18454.23772465
entropy T*S EENTRO = 0.05866789
eigenvalues EBANDS = -2207.13660074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.51748192 eV
energy without entropy = -381.57614981 energy(sigma->0) = -381.53703788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8785568E-02 (-0.2050135E-01)
number of electron 183.9999939 magnetization
augmentation part 6.0738189 magnetization
Broyden mixing:
rms(total) = 0.92864E-01 rms(broyden)= 0.92609E-01
rms(prec ) = 0.10834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
2.0781 1.8210 1.1135 1.1135 0.8415 0.4908 0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21003.25430277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.83466454
PAW double counting = 18597.68662137 -18453.09271590
entropy T*S EENTRO = 0.05240312
eigenvalues EBANDS = -2199.60490374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.50869635 eV
energy without entropy = -381.56109947 energy(sigma->0) = -381.52616406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1691796E-01 (-0.1921659E-01)
number of electron 183.9999939 magnetization
augmentation part 6.0772886 magnetization
Broyden mixing:
rms(total) = 0.90653E-01 rms(broyden)= 0.90323E-01
rms(prec ) = 0.10291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
2.0417 2.0417 1.0458 1.0458 0.7629 0.7629 0.4091 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21019.04953503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.05987063
PAW double counting = 18568.65475898 -18424.00285303
entropy T*S EENTRO = 0.05402589
eigenvalues EBANDS = -2184.07758285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.49177839 eV
energy without entropy = -381.54580428 energy(sigma->0) = -381.50978702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1106436E-01 (-0.1016576E-01)
number of electron 183.9999939 magnetization
augmentation part 6.0794104 magnetization
Broyden mixing:
rms(total) = 0.59422E-01 rms(broyden)= 0.59234E-01
rms(prec ) = 0.71578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.4061 2.4061 1.0315 1.0315 0.9331 0.9331 0.4002 0.4002 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21024.00159563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.15301030
PAW double counting = 18571.67952097 -18427.02223396
entropy T*S EENTRO = 0.05770016
eigenvalues EBANDS = -2179.21665290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48071403 eV
energy without entropy = -381.53841419 energy(sigma->0) = -381.49994742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5639135E-02 (-0.2202592E-02)
number of electron 183.9999939 magnetization
augmentation part 6.0713697 magnetization
Broyden mixing:
rms(total) = 0.53995E-01 rms(broyden)= 0.53706E-01
rms(prec ) = 0.64140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
2.7995 2.6451 1.0948 1.0948 0.9998 0.8872 0.8872 0.3734 0.3734 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21039.13573332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39510190
PAW double counting = 18557.38692239 -18412.69934287
entropy T*S EENTRO = 0.05102973
eigenvalues EBANDS = -2164.34258976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.47507490 eV
energy without entropy = -381.52610463 energy(sigma->0) = -381.49208481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1306808E-02 (-0.2493166E-02)
number of electron 183.9999939 magnetization
augmentation part 6.0720933 magnetization
Broyden mixing:
rms(total) = 0.24287E-01 rms(broyden)= 0.24169E-01
rms(prec ) = 0.30125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
3.1148 2.5170 1.1327 1.1327 0.9858 0.9254 0.9254 0.6204 0.4550 0.3711
0.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21052.63947411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56921104
PAW double counting = 18538.56038339 -18393.85041472
entropy T*S EENTRO = 0.05215138
eigenvalues EBANDS = -2151.03516210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.47376809 eV
energy without entropy = -381.52591947 energy(sigma->0) = -381.49115188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6773528E-02 (-0.4527155E-03)
number of electron 183.9999939 magnetization
augmentation part 6.0718539 magnetization
Broyden mixing:
rms(total) = 0.17514E-01 rms(broyden)= 0.17476E-01
rms(prec ) = 0.22231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
3.4705 2.4850 1.3168 1.3168 0.9011 0.9011 0.9965 0.9965 0.6936 0.3716
0.3716 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21059.14342722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62665418
PAW double counting = 18529.60197465 -18384.88831636
entropy T*S EENTRO = 0.05207362
eigenvalues EBANDS = -2144.59903752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.48054162 eV
energy without entropy = -381.53261523 energy(sigma->0) = -381.49789949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1150452E-01 (-0.4997048E-03)
number of electron 183.9999939 magnetization
augmentation part 6.0707600 magnetization
Broyden mixing:
rms(total) = 0.22102E-01 rms(broyden)= 0.22011E-01
rms(prec ) = 0.25521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
4.5259 2.4769 2.2923 1.0858 1.0858 0.8441 0.8441 0.8953 0.8787 0.8787
0.3706 0.3706 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21067.56249519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68231575
PAW double counting = 18518.85981717 -18374.14047348
entropy T*S EENTRO = 0.05136439
eigenvalues EBANDS = -2136.25211180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.49204614 eV
energy without entropy = -381.54341053 energy(sigma->0) = -381.50916760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8754607E-02 (-0.3676700E-03)
number of electron 183.9999939 magnetization
augmentation part 6.0714244 magnetization
Broyden mixing:
rms(total) = 0.11647E-01 rms(broyden)= 0.11631E-01
rms(prec ) = 0.13086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
4.8527 2.4855 2.3119 1.1059 1.0994 1.0994 1.0042 1.0042 0.7902 0.7902
0.7306 0.3708 0.3708 0.4221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21074.80356829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72303349
PAW double counting = 18511.46739431 -18366.74590805
entropy T*S EENTRO = 0.05171893
eigenvalues EBANDS = -2129.06300818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.50080075 eV
energy without entropy = -381.55251968 energy(sigma->0) = -381.51804039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5867634E-02 (-0.1153520E-03)
number of electron 183.9999939 magnetization
augmentation part 6.0712534 magnetization
Broyden mixing:
rms(total) = 0.81091E-02 rms(broyden)= 0.81030E-02
rms(prec ) = 0.93108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3445
5.2798 2.4653 2.4653 1.2748 1.2748 0.8212 0.8212 0.9260 0.9260 0.9604
0.8948 0.8948 0.3708 0.3708 0.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21076.51409367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72556466
PAW double counting = 18512.84308339 -18368.12181931
entropy T*S EENTRO = 0.05151654
eigenvalues EBANDS = -2127.36045702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.50666838 eV
energy without entropy = -381.55818493 energy(sigma->0) = -381.52384056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5588833E-02 (-0.8919147E-04)
number of electron 183.9999939 magnetization
augmentation part 6.0715209 magnetization
Broyden mixing:
rms(total) = 0.82783E-02 rms(broyden)= 0.82358E-02
rms(prec ) = 0.94955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
6.1839 2.8040 2.4004 1.5761 1.2705 1.2705 0.8361 0.8361 0.9297 0.9297
0.8671 0.8671 0.7324 0.3708 0.3708 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21077.89130620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72515035
PAW double counting = 18517.31380555 -18372.59284020
entropy T*S EENTRO = 0.05222774
eigenvalues EBANDS = -2125.98883149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.51225722 eV
energy without entropy = -381.56448496 energy(sigma->0) = -381.52966646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4878853E-02 (-0.2786378E-04)
number of electron 183.9999939 magnetization
augmentation part 6.0712068 magnetization
Broyden mixing:
rms(total) = 0.45848E-02 rms(broyden)= 0.45818E-02
rms(prec ) = 0.52282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4343
6.7081 2.9571 2.3614 1.3731 1.3535 1.3535 1.0005 1.0005 0.8774 0.8774
0.8902 0.8902 0.7888 0.7888 0.3708 0.3708 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.06568855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72077319
PAW double counting = 18519.70441528 -18374.98304689
entropy T*S EENTRO = 0.05186997
eigenvalues EBANDS = -2124.81499612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.51713607 eV
energy without entropy = -381.56900604 energy(sigma->0) = -381.53442606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2166133E-02 (-0.1128521E-04)
number of electron 183.9999939 magnetization
augmentation part 6.0711419 magnetization
Broyden mixing:
rms(total) = 0.26063E-02 rms(broyden)= 0.26010E-02
rms(prec ) = 0.30139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
7.0249 3.1044 2.3103 1.8548 1.8548 1.3062 1.0665 1.0665 0.9775 0.9775
0.8485 0.8485 0.7498 0.7498 0.7309 0.3708 0.3708 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.42302837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71743500
PAW double counting = 18519.14981806 -18374.42796487
entropy T*S EENTRO = 0.05161814
eigenvalues EBANDS = -2124.45671719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.51930220 eV
energy without entropy = -381.57092034 energy(sigma->0) = -381.53650825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2877132E-02 (-0.1543936E-04)
number of electron 183.9999939 magnetization
augmentation part 6.0710841 magnetization
Broyden mixing:
rms(total) = 0.11864E-02 rms(broyden)= 0.11764E-02
rms(prec ) = 0.14365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
7.5577 3.8056 2.4212 2.4212 1.3885 1.3885 0.9756 0.9756 1.0974 1.0974
0.8392 0.8392 0.9753 0.7730 0.7730 0.7409 0.3708 0.3708 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.66462009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71201770
PAW double counting = 18519.65851313 -18374.93648670
entropy T*S EENTRO = 0.05157810
eigenvalues EBANDS = -2124.21271850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52217934 eV
energy without entropy = -381.57375744 energy(sigma->0) = -381.53937204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1409680E-02 (-0.7175653E-05)
number of electron 183.9999939 magnetization
augmentation part 6.0711294 magnetization
Broyden mixing:
rms(total) = 0.14726E-02 rms(broyden)= 0.14707E-02
rms(prec ) = 0.16711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
7.9486 4.3443 2.5168 2.5168 1.2401 1.2401 1.0909 1.0909 1.1436 1.1436
1.0820 0.8393 0.8393 0.9369 0.8059 0.8059 0.7689 0.3708 0.3708 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.82175477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70889924
PAW double counting = 18521.08564934 -18376.36356445
entropy T*S EENTRO = 0.05163491
eigenvalues EBANDS = -2124.05399033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52358901 eV
energy without entropy = -381.57522393 energy(sigma->0) = -381.54080065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6646369E-03 (-0.5488426E-05)
number of electron 183.9999939 magnetization
augmentation part 6.0709789 magnetization
Broyden mixing:
rms(total) = 0.16385E-02 rms(broyden)= 0.16311E-02
rms(prec ) = 0.18387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
8.0208 4.5586 2.5280 2.5280 1.3119 1.3119 1.3114 1.0641 1.0641 1.0416
1.0416 0.8430 0.8430 0.8632 0.8632 0.8546 0.8546 0.3708 0.3708 0.7115
0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.83784728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70756173
PAW double counting = 18521.51309094 -18376.79110623
entropy T*S EENTRO = 0.05151879
eigenvalues EBANDS = -2124.03700864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52425365 eV
energy without entropy = -381.57577245 energy(sigma->0) = -381.54142658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2188773E-03 (-0.6747387E-06)
number of electron 183.9999939 magnetization
augmentation part 6.0709498 magnetization
Broyden mixing:
rms(total) = 0.14558E-02 rms(broyden)= 0.14552E-02
rms(prec ) = 0.16145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
8.1587 4.6817 2.5538 2.5538 1.6012 1.6012 1.0516 1.0516 1.1439 1.1439
0.3708 0.3708 0.8817 0.8817 0.8311 0.8311 0.9524 0.9524 0.8519 0.8519
0.7654 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.86747072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70773907
PAW double counting = 18521.46096108 -18376.73903841
entropy T*S EENTRO = 0.05154048
eigenvalues EBANDS = -2124.00774106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52447253 eV
energy without entropy = -381.57601301 energy(sigma->0) = -381.54165269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1720147E-03 (-0.7908150E-06)
number of electron 183.9999939 magnetization
augmentation part 6.0709839 magnetization
Broyden mixing:
rms(total) = 0.67780E-03 rms(broyden)= 0.67653E-03
rms(prec ) = 0.75833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
8.2017 5.2822 2.6258 2.6258 1.9687 1.5908 1.2107 1.2107 1.0032 1.0032
0.9685 0.9685 0.8354 0.8354 1.0176 1.0176 0.8297 0.8297 0.9001 0.7556
0.3708 0.3708 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.88087682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70730070
PAW double counting = 18521.05193386 -18376.32996854
entropy T*S EENTRO = 0.05156636
eigenvalues EBANDS = -2123.99413714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52464454 eV
energy without entropy = -381.57621090 energy(sigma->0) = -381.54183333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1503084E-03 (-0.3999042E-06)
number of electron 183.9999939 magnetization
augmentation part 6.0710021 magnetization
Broyden mixing:
rms(total) = 0.28341E-03 rms(broyden)= 0.28128E-03
rms(prec ) = 0.32388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6186
8.3818 5.5209 2.6779 2.6779 2.2244 1.0630 1.0630 1.3205 1.3205 1.3277
1.1136 1.1136 0.3708 0.3708 0.8443 0.8443 1.0805 0.8998 0.8998 0.8393
0.8393 0.8773 0.7534 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.90090444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70739662
PAW double counting = 18520.88097144 -18376.15905725
entropy T*S EENTRO = 0.05159594
eigenvalues EBANDS = -2123.97433420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52479485 eV
energy without entropy = -381.57639079 energy(sigma->0) = -381.54199350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6987408E-04 (-0.2161568E-06)
number of electron 183.9999939 magnetization
augmentation part 6.0710149 magnetization
Broyden mixing:
rms(total) = 0.18893E-03 rms(broyden)= 0.18702E-03
rms(prec ) = 0.22098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
8.5260 5.8779 3.3089 2.4941 2.0337 1.7872 1.7872 1.0320 1.0320 1.2144
1.2144 1.3075 0.3708 0.3708 0.4216 0.8430 0.8430 0.9025 0.9025 1.0003
1.0003 0.8340 0.8340 0.8984 0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.92156564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70757510
PAW double counting = 18520.72721503 -18376.00531355
entropy T*S EENTRO = 0.05160807
eigenvalues EBANDS = -2123.95392077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52486473 eV
energy without entropy = -381.57647280 energy(sigma->0) = -381.54206742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5578265E-04 (-0.1747836E-06)
number of electron 183.9999939 magnetization
augmentation part 6.0710098 magnetization
Broyden mixing:
rms(total) = 0.91404E-04 rms(broyden)= 0.91103E-04
rms(prec ) = 0.10873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.7369 6.1137 3.8136 2.4922 2.4922 1.9847 1.6170 1.6170 1.0497 1.0497
0.3708 0.3708 1.1597 1.1597 0.4216 0.8441 0.8441 0.8968 0.8968 1.0668
1.0668 0.8720 0.8720 0.8907 0.8907 0.7521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.93891192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70770554
PAW double counting = 18520.52275374 -18375.80084003
entropy T*S EENTRO = 0.05159645
eigenvalues EBANDS = -2123.93676133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52492051 eV
energy without entropy = -381.57651696 energy(sigma->0) = -381.54211933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2314358E-04 (-0.9416795E-07)
number of electron 183.9999939 magnetization
augmentation part 6.0710185 magnetization
Broyden mixing:
rms(total) = 0.10177E-03 rms(broyden)= 0.10154E-03
rms(prec ) = 0.11316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7226
8.7695 6.3527 4.0859 2.4942 2.4942 2.0550 2.0550 1.4982 1.0416 1.0416
1.2060 1.2060 0.3708 0.3708 1.1877 1.1877 0.4216 0.8434 0.8434 0.9061
0.9061 0.9110 0.9110 0.9116 0.8422 0.8422 0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.94868667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70772447
PAW double counting = 18520.50103231 -18375.77911808
entropy T*S EENTRO = 0.05160125
eigenvalues EBANDS = -2123.92703397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52494365 eV
energy without entropy = -381.57654490 energy(sigma->0) = -381.54214407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9286856E-05 (-0.4529391E-07)
number of electron 183.9999939 magnetization
augmentation part 6.0710185 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14716.62783144
-Hartree energ DENC = -21079.94860438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70770353
PAW double counting = 18520.57645102 -18375.85451885
entropy T*S EENTRO = 0.05159976
eigenvalues EBANDS = -2123.92712105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.52495294 eV
energy without entropy = -381.57655270 energy(sigma->0) = -381.54215286
--------------------------------------------------------------------------------------------------------
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 -57.4615 2 -57.3788 3 -57.9120 4 -57.7271 5 -57.6749
6 -58.1218 7 -92.9661 8 -93.4052 9 -93.0411 10 -93.0777
11 -92.9305 12 -93.1287 13 -93.6679 14 -93.1420 15 -92.9487
16 -92.8531 17 -79.3108 18 -79.5838 19 -80.4058 20 -80.1959
21 -79.3932 22 -79.6866 23 -80.4658 24 -80.2664 25 -71.9729
26 -72.3764 27 -72.3094 28 -72.0278 29 -72.3352 30 -72.3573
31 -41.6228 32 -41.5201 33 -43.3002 34 -41.1699 35 -41.1320
36 -41.2466 37 -41.7175 38 -41.7518 39 -41.6764 40 -44.6243
41 -44.4779 42 -39.6810 43 -39.9403 44 -39.6068 45 -39.9667
46 -39.6169 47 -39.8501 48 -43.1509 49 -43.0261 50 -42.2794
51 -42.1517 52 -41.8354 53 -41.6878 54 -43.3323 55 -41.3672
56 -41.3561 57 -41.1599 58 -41.8598 59 -41.8635 60 -41.7779
61 -44.8382 62 -44.9428 63 -39.8954 64 -39.7134 65 -39.9283
66 -39.8018 67 -39.9003 68 -39.8922 69 -42.8419 70 -42.7755
71 -43.1821 72 -43.1245
E-fermi : -5.2644 XC(G=0): -1.0313 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0641 2.00000
2 -24.9445 2.00000
3 -24.5624 2.00000
4 -24.3578 2.00000
5 -23.9599 2.00000
6 -23.9564 2.00000
7 -23.4337 2.00000
8 -23.4122 2.00000
9 -20.6043 2.00000
10 -20.5583 2.00000
11 -20.2944 2.00000
12 -20.1434 2.00000
13 -19.5855 2.00000
14 -19.2298 2.00000
15 -17.3323 2.00000
16 -17.1609 2.00000
17 -16.8729 2.00000
18 -16.6402 2.00000
19 -16.3035 2.00000
20 -16.2204 2.00000
21 -13.6689 2.00000
22 -13.5173 2.00000
23 -13.3634 2.00000
24 -13.1648 2.00000
25 -12.8213 2.00000
26 -12.7650 2.00000
27 -12.5142 2.00000
28 -12.4308 2.00000
29 -12.2579 2.00000
30 -12.0181 2.00000
31 -11.6349 2.00000
32 -11.4961 2.00000
33 -11.4302 2.00000
34 -11.4039 2.00000
35 -11.3008 2.00000
36 -11.0967 2.00000
37 -10.5102 2.00000
38 -10.3983 2.00000
39 -10.2913 2.00000
40 -10.1033 2.00000
41 -10.0964 2.00000
42 -9.8925 2.00000
43 -9.8774 2.00000
44 -9.7944 2.00000
45 -9.7275 2.00000
46 -9.6268 2.00000
47 -9.5886 2.00000
48 -9.5179 2.00000
49 -9.4178 2.00000
50 -9.3386 2.00000
51 -9.1667 2.00000
52 -9.1470 2.00000
53 -9.0639 2.00000
54 -8.9367 2.00000
55 -8.9274 2.00000
56 -8.9028 2.00000
57 -8.7270 2.00000
58 -8.6634 2.00000
59 -8.6050 2.00000
60 -8.5449 2.00000
61 -8.4516 2.00000
62 -8.1705 2.00000
63 -8.1674 2.00000
64 -8.1274 2.00000
65 -8.0291 2.00000
66 -7.9152 2.00000
67 -7.8952 2.00000
68 -7.7915 2.00000
69 -7.7537 2.00000
70 -7.7280 2.00000
71 -7.5922 2.00000
72 -7.4820 2.00000
73 -7.3633 2.00000
74 -7.3381 2.00000
75 -7.2098 2.00000
76 -7.1554 2.00000
77 -7.0116 2.00000
78 -6.9569 2.00000
79 -6.8507 2.00000
80 -6.8367 2.00000
81 -6.6877 2.00000
82 -6.6674 2.00000
83 -6.4791 2.00000
84 -6.4522 2.00000
85 -6.1295 2.00000
86 -5.9321 2.00002
87 -5.8772 2.00013
88 -5.7448 2.00354
89 -5.4938 2.06886
90 -5.4532 2.03660
91 -5.4311 1.99632
92 -5.3975 1.89452
93 -0.8422 -0.00000
94 -0.7606 -0.00000
95 -0.5002 -0.00000
96 -0.3864 -0.00000
97 -0.3143 -0.00000
98 -0.1888 -0.00000
99 -0.0802 -0.00000
100 -0.0443 -0.00000
101 0.0704 0.00000
102 0.1480 0.00000
103 0.2373 0.00000
104 0.2544 0.00000
105 0.3452 0.00000
106 0.3702 0.00000
107 0.4619 0.00000
108 0.4956 0.00000
109 0.5041 0.00000
110 0.5531 0.00000
111 0.5803 0.00000
112 0.6450 0.00000
113 0.6830 0.00000
114 0.6945 0.00000
115 0.7335 0.00000
116 0.7711 0.00000
117 0.7743 0.00000
118 0.8078 0.00000
119 0.8317 0.00000
120 0.8631 0.00000
121 0.8904 0.00000
122 0.9104 0.00000
123 0.9633 0.00000
124 0.9836 0.00000
125 1.0285 0.00000
126 1.0335 0.00000
127 1.0784 0.00000
128 1.0915 0.00000
129 1.1360 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.173 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.527 17.986 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.310 0.002 -0.003 8.433 -0.003 0.005
0.003 0.004 0.002 -4.307 0.001 -0.003 8.428 -0.002
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.421
-0.004 -0.005 8.433 -0.003 0.005 -18.636 0.005 -0.010
-0.010 -0.014 -0.003 8.428 -0.002 0.005 -18.627 0.003
0.003 0.004 0.005 -0.002 8.421 -0.010 0.003 -18.612
total augmentation occupancy for first ion, spin component: 1
7.292 -3.096 0.100 0.197 -0.033 0.015 0.031 -0.005
-3.096 1.342 -0.075 -0.156 0.032 -0.008 -0.017 0.003
0.100 -0.075 1.591 -0.002 -0.006 0.138 -0.003 0.006
0.197 -0.156 -0.002 1.589 0.007 -0.003 0.132 -0.001
-0.033 0.032 -0.006 0.007 1.612 0.006 -0.001 0.125
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.005 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 4677.19382 4308.67242 5730.74917 578.31173 -500.08071 1160.89398
Hartree 6656.19163 6438.41147 7985.33888 538.47468 -435.26117 1164.99537
E(xc) -721.86583 -722.32731 -722.26971 0.03311 -0.31534 -0.14403
Local -13315.99324-12740.59295-15691.77961 -1121.02336 916.08547 -2332.38030
n-local -61.74188 -59.90936 -59.92396 -2.15170 1.40872 -4.00182
augment 10.51514 10.18118 9.62216 -0.04067 1.29166 0.16217
Kinetic 2734.03949 2734.09106 2715.02789 10.34335 16.05617 11.04517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8981247 -18.7107302 -20.4724457 3.9471312 -0.8151949 0.5705456
in kB -1.5840415 -3.3308786 -3.6444987 0.7026671 -0.1451208 0.1015684
external PRESSURE = -2.8531396 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
-----------------------------------------------------------------------------------------------
0.104E+03 -.308E+02 -.106E+03 -.103E+03 0.294E+02 0.103E+03 -.107E+01 0.131E+01 0.324E+01 0.265E-03 -.676E-04 0.447E-04
0.613E+02 0.185E+03 0.246E+02 -.609E+02 -.182E+03 -.241E+02 -.358E+00 -.295E+01 -.417E+00 0.264E-03 0.172E-03 0.108E-03
0.156E+03 0.113E+03 0.268E+02 -.154E+03 -.110E+03 -.267E+02 -.191E+01 -.263E+01 -.202E+00 0.196E-03 0.579E-04 0.435E-04
-.162E+03 -.280E+02 -.902E+02 0.161E+03 0.284E+02 0.874E+02 0.637E+00 -.391E+00 0.307E+01 -.779E-04 0.603E-04 -.692E-04
0.778E+02 -.610E+02 -.131E+03 -.763E+02 0.621E+02 0.131E+03 -.228E+01 -.696E+00 -.178E+00 -.260E-03 0.131E-03 -.154E-03
0.548E+02 -.146E+03 -.578E+02 -.529E+02 0.144E+03 0.566E+02 -.182E+01 0.171E+01 0.127E+01 -.605E-04 -.152E-03 0.165E-04
0.883E+02 0.583E+02 0.174E+01 -.905E+02 -.598E+02 -.268E+01 0.211E+01 0.161E+01 0.100E+01 0.339E-03 0.162E-05 0.122E-03
0.121E+03 0.248E+02 -.181E+02 -.121E+03 -.275E+02 0.201E+02 -.519E-01 0.246E+01 -.184E+01 0.259E-03 -.123E-03 0.584E-04
-.639E+01 -.158E+03 0.959E+01 0.747E+01 0.159E+03 -.125E+02 -.193E+01 -.173E+01 0.278E+01 0.556E-03 -.640E-03 0.201E-03
-.752E+02 0.947E+02 0.850E+02 0.747E+02 -.953E+02 -.837E+02 0.103E+01 0.139E+01 -.785E+00 -.940E-03 0.193E-03 0.367E-03
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-.358E+02 -.917E+02 -.494E+02 0.352E+02 0.912E+02 0.519E+02 0.778E+00 0.397E+00 -.244E+01 -.117E-03 -.136E-03 -.115E-04
-.202E+03 0.107E+03 0.556E+02 0.205E+03 -.108E+03 -.570E+02 -.221E+01 0.227E+01 0.147E+01 0.173E-03 0.273E-03 -.354E-03
0.478E+02 0.976E+02 0.849E+02 -.497E+02 -.986E+02 -.873E+02 0.174E+01 0.163E+01 0.247E+01 -.386E-03 0.100E-03 -.179E-03
0.714E+02 0.114E+03 -.103E+03 -.729E+02 -.114E+03 0.104E+03 0.194E+01 -.190E+00 -.960E+00 -.799E-03 -.570E-04 -.591E-03
-.747E+02 -.497E+02 0.270E+03 0.110E+03 0.437E+02 -.282E+03 -.351E+02 0.614E+01 0.119E+02 0.375E-03 -.116E-03 0.325E-03
0.901E+02 -.684E+02 -.116E+03 -.976E+02 0.675E+02 0.134E+03 0.769E+01 0.103E+01 -.181E+02 0.880E-03 -.211E-03 0.158E-03
0.699E+02 -.120E+03 0.243E+03 -.359E+02 0.114E+03 -.241E+03 -.342E+02 0.702E+01 -.206E+01 0.258E-03 -.195E-03 0.105E-03
0.244E+03 -.228E+03 -.565E+02 -.229E+03 0.261E+03 0.495E+02 -.151E+02 -.335E+02 0.739E+01 0.232E-03 -.253E-03 0.140E-03
0.145E+02 0.311E+01 0.265E+03 -.379E+02 -.280E+02 -.275E+03 0.238E+02 0.253E+02 0.104E+02 -.257E-03 0.253E-04 -.157E-03
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-.304E+03 -.186E+03 -.177E+02 0.331E+03 0.173E+03 -.812E+01 -.268E+02 0.120E+02 0.251E+02 -.218E-03 -.178E-03 0.372E-04
-.494E+01 0.738E+02 -.282E+02 0.437E+01 -.757E+02 0.306E+02 -.226E-01 0.192E+01 -.224E+01 -.449E-04 0.231E-03 0.260E-05
0.937E+02 0.431E+02 -.205E+03 -.922E+02 -.595E+02 0.210E+03 -.743E+00 0.162E+02 -.454E+01 0.107E-03 0.143E-03 -.522E-03
-.202E+02 -.158E+03 0.119E+03 0.559E+01 0.165E+03 -.138E+03 0.163E+02 -.873E+01 0.217E+02 -.802E-03 -.443E-03 0.151E-04
-.422E+02 0.127E+03 0.605E+01 0.410E+02 -.127E+03 -.656E+01 0.104E+01 0.449E+00 -.240E+00 -.317E-03 0.230E-03 -.597E-03
-.758E+02 0.834E+02 -.211E+03 0.640E+02 -.887E+02 0.215E+03 0.124E+02 0.526E+01 -.417E+01 0.130E-03 0.162E-03 -.307E-03
-.736E+02 0.182E+03 0.101E+03 0.596E+02 -.183E+03 -.107E+03 0.139E+02 0.975E+00 0.604E+01 -.698E-04 0.955E-04 -.317E-04
0.449E+02 0.277E+02 -.724E+02 -.465E+02 -.303E+02 0.767E+02 0.159E+01 0.268E+01 -.424E+01 0.579E-04 0.718E-05 0.376E-05
0.992E+01 -.744E+02 -.423E+02 -.871E+01 0.793E+02 0.440E+02 -.121E+01 -.485E+01 -.174E+01 0.555E-04 -.464E-04 0.139E-04
0.448E+02 -.508E+02 0.759E+02 -.504E+02 0.544E+02 -.794E+02 0.585E+01 -.375E+01 0.366E+01 0.790E-04 -.402E-04 0.414E-04
0.278E+02 0.636E+02 -.497E+02 -.285E+02 -.659E+02 0.545E+02 0.744E+00 0.232E+01 -.481E+01 0.722E-04 0.506E-04 -.791E-05
-.348E+02 0.608E+02 0.336E+02 0.394E+02 -.627E+02 -.355E+02 -.464E+01 0.190E+01 0.197E+01 0.329E-04 0.540E-04 0.511E-04
0.507E+02 0.583E+02 0.413E+02 -.546E+02 -.600E+02 -.447E+02 0.388E+01 0.163E+01 0.332E+01 0.681E-04 0.285E-04 0.284E-04
0.727E+02 0.140E+02 0.469E+02 -.767E+02 -.134E+02 -.506E+02 0.390E+01 -.589E+00 0.364E+01 0.686E-05 0.870E-05 -.242E-04
0.578E+02 0.402E+02 -.476E+02 -.601E+02 -.420E+02 0.521E+02 0.229E+01 0.172E+01 -.450E+01 0.187E-04 0.221E-05 0.481E-04
0.448E+01 0.683E+02 0.276E+02 -.130E+01 -.723E+02 -.293E+02 -.316E+01 0.402E+01 0.172E+01 0.618E-04 -.115E-04 -.717E-05
0.656E+02 -.582E+02 0.932E+02 -.698E+02 0.617E+02 -.984E+02 0.451E+01 -.370E+01 0.553E+01 0.269E-04 -.158E-04 -.182E-04
0.112E+03 0.170E+01 -.443E+02 -.119E+03 -.341E+01 0.472E+02 0.694E+01 0.189E+01 -.315E+01 -.684E-04 -.484E-04 0.714E-04
-.333E+01 -.346E+02 0.510E+02 0.409E+01 0.355E+02 -.539E+02 -.119E+01 -.892E+00 0.293E+01 0.330E-04 -.979E-04 0.146E-03
0.100E+02 -.623E+02 -.309E+02 -.996E+01 0.645E+02 0.327E+02 0.250E-01 -.235E+01 -.187E+01 0.458E-04 -.154E-03 -.450E-04
-.140E+02 0.293E+02 -.103E+02 0.153E+02 -.300E+02 0.113E+02 -.158E+01 0.134E+01 -.168E+01 -.223E-03 0.855E-04 -.540E-04
-.714E+01 0.315E+02 0.516E+02 0.722E+01 -.326E+02 -.539E+02 -.328E+00 0.135E+01 0.260E+01 -.104E-03 0.779E-04 0.112E-03
0.269E+02 0.601E+02 -.370E+01 -.285E+02 -.619E+02 0.276E+01 0.185E+01 0.201E+01 0.118E+01 0.727E-04 0.132E-03 -.327E-04
-.165E+02 0.418E+02 -.321E+02 0.187E+02 -.430E+02 0.332E+02 -.246E+01 0.137E+01 -.116E+01 -.982E-04 0.119E-03 -.131E-03
0.866E+02 -.205E+02 -.252E+02 -.941E+02 0.232E+02 0.237E+02 0.695E+01 -.246E+01 0.135E+01 0.800E-05 0.311E-04 -.798E-04
-.188E+02 -.449E+02 -.773E+02 0.221E+02 0.492E+02 0.819E+02 -.335E+01 -.436E+01 -.456E+01 0.183E-04 0.431E-04 -.643E-04
-.576E+02 -.163E+02 0.342E+02 0.614E+02 0.173E+02 -.346E+02 -.548E+01 0.322E+00 0.111E+01 -.181E-03 -.318E-04 0.188E-04
0.116E+02 -.593E+02 -.493E+02 -.113E+02 0.603E+02 0.509E+02 0.155E+01 -.196E+01 -.422E+01 -.999E-04 -.152E-03 -.722E-04
-.184E+02 -.116E+02 -.836E+02 0.177E+02 0.118E+02 0.883E+02 0.145E+01 0.917E-01 -.488E+01 -.182E-04 0.292E-04 -.131E-04
-.962E+02 0.131E+02 -.724E+01 0.101E+03 -.143E+02 0.673E+01 -.503E+01 0.139E+01 0.690E+00 -.249E-04 0.133E-04 -.180E-04
-.369E+02 -.541E+02 0.854E+02 0.398E+02 0.594E+02 -.889E+02 -.322E+01 -.570E+01 0.399E+01 -.521E-04 -.411E-04 -.442E-05
0.535E+01 -.177E+02 -.835E+02 -.506E+01 0.179E+02 0.874E+02 -.363E+00 -.503E+00 -.499E+01 -.627E-04 0.511E-04 -.379E-04
0.331E+02 0.335E+02 -.783E+01 -.352E+02 -.371E+02 0.713E+01 0.118E+01 0.452E+01 0.161E+01 -.861E-04 0.809E-04 -.436E-04
0.485E+02 -.540E+02 -.449E+01 -.510E+02 0.565E+02 0.324E+01 0.279E+01 -.356E+01 0.177E+01 -.514E-04 -.176E-04 -.147E-04
0.116E+02 -.817E+02 0.143E+02 -.117E+02 0.866E+02 -.164E+02 0.187E+00 -.492E+01 0.209E+01 -.202E-04 -.206E-05 -.811E-05
0.411E+01 -.362E+02 -.726E+02 -.383E+01 0.368E+02 0.779E+02 -.251E+00 -.602E+00 -.529E+01 -.152E-04 -.175E-04 0.697E-04
0.622E+02 -.149E+02 0.293E+00 -.668E+02 0.127E+02 -.135E+01 0.478E+01 0.222E+01 0.103E+01 -.684E-04 -.503E-04 -.788E-05
-.303E+02 -.890E+02 0.887E+02 0.319E+02 0.956E+02 -.940E+02 -.158E+01 -.641E+01 0.523E+01 -.104E-04 -.805E-05 -.434E-04
-.351E+02 -.891E+02 -.764E+02 0.353E+02 0.959E+02 0.835E+02 -.121E+00 -.605E+01 -.647E+01 -.223E-04 0.286E-04 0.799E-04
-.459E+02 0.146E+02 0.525E+02 0.466E+02 -.148E+02 -.554E+02 -.671E+00 0.842E-01 0.297E+01 0.186E-04 0.482E-04 -.452E-04
-.720E+02 0.271E+02 -.188E+02 0.743E+02 -.280E+02 0.203E+02 -.240E+01 0.757E+00 -.170E+01 0.771E-04 0.254E-04 -.756E-04
0.358E+02 0.448E+02 0.306E+00 -.383E+02 -.461E+02 0.666E+00 0.262E+01 0.130E+01 -.980E+00 -.126E-03 0.133E-04 -.214E-04
0.515E+01 0.111E+01 0.525E+02 -.563E+01 0.484E+00 -.546E+02 0.520E+00 -.176E+01 0.239E+01 -.822E-04 0.618E-04 -.413E-04
0.348E+02 -.272E+01 -.295E+02 -.375E+02 0.504E+01 0.299E+02 0.239E+01 -.210E+01 -.391E+00 -.208E-03 0.747E-04 -.101E-03
0.167E+02 0.583E+02 -.253E+02 -.178E+02 -.612E+02 0.258E+02 0.106E+01 0.287E+01 -.430E+00 -.134E-03 -.865E-04 -.681E-04
-.268E+02 -.552E+02 -.565E+02 0.278E+02 0.609E+02 0.580E+02 -.101E+01 -.649E+01 -.169E+01 0.534E-04 0.431E-03 0.870E-04
-.747E+02 0.566E+02 -.454E+02 0.790E+02 -.597E+02 0.466E+02 -.518E+01 0.383E+01 -.147E+01 0.336E-03 -.228E-03 0.712E-04
-.716E+02 0.120E+02 0.656E+02 0.772E+02 -.103E+02 -.708E+02 -.535E+01 -.152E+01 0.492E+01 0.528E-04 0.363E-04 -.615E-04
-.355E+02 0.847E+02 -.312E+02 0.374E+02 -.904E+02 0.355E+02 -.197E+01 0.557E+01 -.418E+01 0.477E-05 -.530E-04 0.335E-04
-----------------------------------------------------------------------------------------------
0.301E+02 -.517E+02 -.404E+02 0.142E-13 -.128E-12 -.924E-13 -.301E+02 0.517E+02 0.404E+02 -.964E-03 0.778E-03 -.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.52660 10.52823 4.94017 -0.016953 -0.048809 -0.062406
8.09381 7.91203 4.23729 0.035292 0.041165 0.007590
4.18628 9.10280 3.46378 -0.045442 -0.021403 -0.011013
19.56326 12.85040 7.24117 -0.332219 0.017643 0.252503
16.82182 11.63983 7.73634 -0.721395 0.352907 -0.350366
17.77975 15.52377 7.21943 0.086693 -0.139108 0.010586
8.13502 9.77802 4.31169 -0.067593 0.039482 0.054619
5.12890 10.69878 3.73406 0.055908 -0.223022 0.145604
10.85321 10.78470 5.45313 -0.852743 -0.393289 -0.126440
13.32527 9.43363 5.15695 0.570849 0.717118 0.572490
11.28973 8.40839 7.34951 -0.094372 -0.197873 -0.309699
18.33233 11.57902 6.69793 0.233383 -0.338886 -1.349899
19.26164 14.56008 6.54280 0.206382 -0.137703 0.003333
19.02530 8.43298 6.46952 0.426564 0.428699 0.144562
17.05824 6.41784 5.40957 -0.162422 0.631719 0.112699
16.88550 7.34265 8.32535 0.497431 -0.123376 0.646855
8.51319 10.38458 2.81866 -0.243272 0.142534 -0.082242
9.28760 10.24820 5.39342 0.173972 0.143390 0.151513
5.86496 11.24477 2.33977 -0.222922 0.254875 -0.479354
4.06555 11.89601 4.16704 -0.846672 0.003983 0.327394
17.87631 11.73443 5.07249 0.445371 0.387811 0.423341
18.85310 10.02206 6.87922 0.129254 -0.039945 0.041723
19.13799 14.29694 4.88985 0.011689 -0.039432 0.272407
20.65522 15.44603 6.77901 -0.123048 -0.443617 -0.750928
11.83571 9.44890 6.02509 -0.596536 -0.028157 0.175877
10.42119 9.17683 8.64582 0.759264 -0.187010 -0.198190
13.49943 11.26435 4.84697 1.633145 -1.699675 2.107636
17.64157 7.43149 6.76288 -0.088494 -0.261084 -0.752614
17.97100 7.72284 9.63198 0.654588 0.005738 0.207253
18.08614 5.17586 4.82934 -0.113925 -0.210882 0.201216
6.18658 9.96099 5.82277 -0.008107 -0.000069 0.014462
6.77728 11.54392 5.29373 0.000566 -0.004964 0.003627
7.76297 10.85183 2.38079 0.205691 -0.155478 0.120007
7.93335 7.44689 5.22144 -0.006106 0.031181 -0.007942
9.04436 7.52991 3.83348 -0.021938 0.002739 0.002233
7.29018 7.58711 3.56106 -0.025327 -0.079822 -0.026073
3.38706 9.23420 2.71857 -0.009297 -0.013769 -0.028688
3.71436 8.76168 4.39947 0.006913 0.003700 0.001798
4.84029 8.28914 3.11474 0.011613 0.041176 -0.005178
5.29495 11.68784 1.67818 0.257489 -0.186456 0.275328
3.20331 11.62817 4.55897 0.640206 0.192927 -0.294466
11.34336 11.17345 4.10748 -0.428428 0.021503 -0.000024
10.87101 11.95520 6.40042 0.065315 -0.156957 -0.071194
14.28750 8.66263 6.12269 -0.276378 0.627980 -0.661253
13.47467 8.74487 3.81002 -0.248798 0.247397 0.306491
10.34025 7.38732 6.76438 0.187595 0.195227 0.241106
12.51176 7.74449 7.92470 -0.189414 0.151612 -0.096630
9.49468 9.51865 8.45862 -0.585110 0.167312 -0.112683
10.90124 9.81064 9.28387 0.035246 -0.065367 -0.034168
14.57853 11.20288 4.68132 -1.675212 1.328683 0.714583
13.18275 11.69768 5.85205 1.856788 -0.897631 -2.631688
19.25438 12.83556 8.31404 0.726022 0.249749 -0.142057
20.62536 12.56233 7.09694 -0.337691 0.154370 0.175929
18.30806 12.47938 4.57675 -0.322753 -0.442714 0.543715
16.91553 11.74028 8.85572 -0.079074 -0.387074 -1.011589
16.53732 10.60469 7.36378 -0.862780 0.933897 0.908948
16.16051 12.47126 7.32404 0.303389 -1.110859 0.521347
17.75527 16.53639 6.78304 0.034033 -0.049792 -0.020575
17.84789 15.64395 8.31469 0.023581 -0.028017 -0.061338
16.80283 15.05571 7.00487 0.192125 -0.037618 -0.029689
19.31899 15.04871 4.31050 0.027863 0.179765 -0.151230
20.64148 16.09010 7.47911 0.043269 0.708172 0.682144
19.34389 8.35006 5.00681 -0.036801 -0.121622 0.073271
20.20867 8.03016 7.29737 -0.105894 -0.170176 -0.139008
15.79663 5.78950 5.91124 0.096782 0.037931 -0.008020
16.80921 7.30162 4.21304 0.040564 -0.164498 0.257649
15.79564 8.31714 8.49098 -0.295537 0.221848 -0.057575
16.38605 5.95043 8.51536 -0.013719 -0.012436 -0.026013
18.13787 8.71484 9.88011 -0.049019 -0.789905 -0.150490
18.79821 7.12574 9.85370 -0.816924 0.695593 -0.246963
18.82021 5.38870 4.17330 0.281978 0.165671 -0.325235
18.37027 4.40357 5.42271 -0.034498 -0.117002 0.111080
-----------------------------------------------------------------------------------
total drift: 0.024606 -0.011209 0.006335
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.5249529395 eV
energy without entropy= -381.5765527022 energy(sigma->0) = -381.54215286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.671 1.490 0.013 2.174
5 0.665 1.479 0.016 2.159
6 0.670 1.494 0.017 2.181
7 0.668 0.963 0.335 1.965
8 0.674 0.968 0.326 1.967
9 0.681 0.960 0.265 1.906
10 0.682 0.933 0.204 1.818
11 0.676 0.960 0.223 1.858
12 0.670 0.960 0.333 1.963
13 0.670 0.948 0.311 1.929
14 0.672 0.958 0.273 1.902
15 0.677 0.969 0.229 1.875
16 0.681 0.985 0.239 1.905
17 1.244 2.945 0.010 4.199
18 1.237 2.970 0.005 4.212
19 1.242 2.950 0.010 4.202
20 1.245 2.939 0.010 4.194
21 1.243 2.926 0.009 4.179
22 1.233 2.977 0.004 4.214
23 1.243 2.950 0.010 4.203
24 1.246 2.954 0.011 4.210
25 0.973 2.197 0.006 3.176
26 0.966 2.230 0.014 3.210
27 1.000 2.053 0.013 3.066
28 0.974 2.192 0.006 3.172
29 0.960 2.208 0.013 3.181
30 0.964 2.246 0.014 3.225
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
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 0.165
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 0.152 0.005 0.000 0.157
41 0.150 0.005 0.000 0.156
42 0.150 0.001 0.000 0.151
43 0.151 0.001 0.000 0.151
44 0.143 0.001 0.000 0.144
45 0.147 0.001 0.000 0.148
46 0.150 0.001 0.000 0.150
47 0.149 0.001 0.000 0.150
48 0.164 0.004 0.000 0.169
49 0.161 0.004 0.000 0.165
50 0.144 0.003 0.000 0.147
51 0.136 0.002 0.000 0.139
52 0.157 0.002 0.000 0.159
53 0.156 0.002 0.000 0.158
54 0.145 0.005 0.000 0.151
55 0.155 0.002 0.000 0.157
56 0.154 0.002 0.000 0.156
57 0.154 0.002 0.000 0.156
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.156 0.006 0.000 0.162
62 0.161 0.006 0.000 0.167
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.152
65 0.151 0.001 0.000 0.151
66 0.149 0.001 0.000 0.150
67 0.154 0.001 0.000 0.155
68 0.152 0.001 0.000 0.152
69 0.156 0.004 0.000 0.160
70 0.154 0.004 0.000 0.158
71 0.163 0.004 0.000 0.168
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.04 55.41 2.97 91.42
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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): 651.786
User time (sec): 579.841
System time (sec): 71.945
Elapsed time (sec): 653.928
Maximum memory used (kb): 1306748.
Average memory used (kb): N/A
Minor page faults: 364568
Major page faults: 0
Voluntary context switches: 12059