iterations/neb0_image08_iter43_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:12:44
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 0.225 0.525 0.342- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.277 0.395 0.294- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.147 0.454 0.244- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.651 0.646 0.470- 53 1.09 52 1.14 12 1.73 13 1.88
5 0.570 0.591 0.530- 55 1.15 12 1.89
6 0.585 0.777 0.469- 59 1.10 60 1.10 58 1.11 13 1.90
7 0.278 0.488 0.300- 18 1.65 17 1.65 2 1.87 1 1.87
8 0.179 0.534 0.261- 20 1.66 19 1.68 1 1.85 3 1.87
9 0.368 0.537 0.374- 42 1.47 43 1.51 51 1.62 18 1.65 25 1.75
10 0.444 0.462 0.341- 45 1.48 44 1.67 25 1.75 27 2.21
11 0.383 0.418 0.503- 47 1.51 46 1.51 25 1.73 26 1.73
12 0.613 0.584 0.440- 22 1.66 4 1.73 21 1.76 5 1.89
13 0.636 0.730 0.424- 24 1.67 23 1.68 4 1.88 6 1.90
14 0.627 0.423 0.420- 64 1.48 63 1.52 22 1.63 28 1.75
15 0.561 0.323 0.349- 65 1.49 66 1.50 28 1.73 30 1.74
16 0.556 0.368 0.546- 67 1.49 68 1.50 29 1.68 28 1.80
17 0.291 0.519 0.202- 33 0.98 7 1.65
18 0.316 0.511 0.373- 7 1.65 9 1.65
19 0.203 0.561 0.168- 40 0.97 8 1.68
20 0.143 0.594 0.290- 41 0.97 8 1.66
21 0.587 0.589 0.335- 54 1.01 12 1.76
22 0.622 0.502 0.446- 14 1.63 12 1.66
23 0.630 0.717 0.314- 61 0.97 13 1.68
24 0.682 0.775 0.438- 62 0.96 13 1.67
25 0.398 0.468 0.414- 11 1.73 10 1.75 9 1.75
26 0.355 0.457 0.590- 48 1.01 49 1.01 11 1.73
27 0.430 0.566 0.298- 51 1.20 10 2.21
28 0.580 0.372 0.436- 15 1.73 14 1.75 16 1.80
29 0.592 0.387 0.628- 69 1.02 70 1.02 16 1.68
30 0.595 0.259 0.309- 72 1.01 71 1.01 15 1.74
31 0.214 0.496 0.401- 1 1.10
32 0.234 0.576 0.366- 1 1.11
33 0.266 0.541 0.171- 17 0.98
34 0.272 0.371 0.360- 2 1.10
35 0.309 0.375 0.268- 2 1.10
36 0.251 0.378 0.249- 2 1.10
37 0.121 0.460 0.194- 3 1.10
38 0.132 0.437 0.306- 3 1.10
39 0.169 0.414 0.220- 3 1.10
40 0.184 0.583 0.124- 19 0.97
41 0.115 0.581 0.316- 20 0.97
42 0.384 0.556 0.285- 9 1.47
43 0.370 0.596 0.438- 9 1.51
44 0.483 0.440 0.414- 10 1.67
45 0.456 0.428 0.258- 10 1.48
46 0.352 0.367 0.464- 11 1.51
47 0.425 0.386 0.540- 11 1.51
48 0.324 0.475 0.577- 26 1.01
49 0.371 0.489 0.631- 26 1.01
50 0.482 0.560 0.316-
51 0.409 0.589 0.359- 27 1.20 9 1.62
52 0.636 0.643 0.540- 4 1.14
53 0.686 0.633 0.463- 4 1.09
54 0.601 0.624 0.295- 21 1.01
55 0.566 0.595 0.606- 5 1.15
56 0.579 0.521 0.511-
57 0.537 0.617 0.484-
58 0.584 0.828 0.440- 6 1.11
59 0.587 0.784 0.542- 6 1.10
60 0.553 0.754 0.454- 6 1.10
61 0.636 0.754 0.275- 23 0.97
62 0.681 0.807 0.486- 24 0.96
63 0.637 0.419 0.321- 14 1.52
64 0.666 0.403 0.474- 14 1.48
65 0.519 0.291 0.382- 15 1.49
66 0.552 0.366 0.270- 15 1.50
67 0.520 0.418 0.558- 16 1.49
68 0.538 0.298 0.555- 16 1.50
69 0.597 0.435 0.646- 29 1.02
70 0.619 0.358 0.645- 29 1.02
71 0.620 0.271 0.266- 30 1.01
72 0.605 0.222 0.350- 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)
0.225085420 0.525104740 0.342246810
0.277320740 0.394504100 0.294283150
0.147180770 0.453911420 0.243724830
0.650576190 0.645796650 0.470491450
0.569875160 0.591161020 0.530248300
0.585467500 0.777137730 0.469364350
0.278435250 0.487736720 0.300384310
0.178806660 0.533557110 0.261425220
0.368498940 0.537343670 0.374279210
0.443553460 0.462221880 0.341487770
0.383054300 0.418152030 0.503465870
0.613323890 0.583602860 0.439724880
0.635663120 0.730129510 0.423634930
0.627048200 0.422773920 0.419835030
0.561044860 0.322689140 0.349432620
0.556372700 0.368114400 0.545670930
0.291306040 0.518902430 0.201679450
0.316333820 0.511426380 0.373335180
0.203358720 0.560994890 0.168018560
0.143317750 0.593612040 0.289975400
0.586987520 0.589275060 0.334822450
0.622386020 0.501667070 0.445587390
0.629724390 0.716594700 0.313937090
0.681800030 0.775186720 0.437956190
0.397925270 0.467755340 0.413956550
0.354917090 0.457126160 0.589839590
0.430074420 0.566053860 0.297958960
0.580263770 0.371792560 0.435903450
0.592251690 0.386745380 0.628444210
0.595146860 0.259033840 0.309015330
0.213766720 0.496473230 0.400893370
0.233668490 0.575833030 0.366134780
0.266419860 0.541244280 0.171371530
0.271988280 0.371141920 0.359663090
0.308932010 0.375133740 0.267645410
0.250550480 0.377890540 0.249440820
0.120655050 0.460456770 0.193827430
0.131515580 0.436651120 0.306141310
0.169242640 0.413582260 0.220438290
0.184191320 0.582761630 0.124302370
0.114815270 0.580869770 0.315540310
0.383945770 0.556295540 0.285059520
0.370342380 0.595641660 0.438123570
0.482886930 0.439601120 0.413955400
0.455843740 0.427530050 0.257530180
0.351899860 0.366821840 0.464106350
0.424563930 0.385882750 0.539943870
0.324050690 0.474891780 0.576616690
0.371079710 0.488803280 0.631489710
0.481663830 0.560010640 0.316257180
0.409400490 0.589340120 0.359159060
0.635717800 0.643113920 0.540171550
0.685654310 0.632540820 0.462757520
0.600849090 0.624289180 0.294531320
0.565554410 0.595429820 0.606417950
0.578601100 0.521038390 0.510570510
0.537330570 0.617163000 0.483689430
0.584365110 0.827823510 0.439832610
0.587148830 0.783515300 0.542303910
0.552985910 0.753903370 0.454305090
0.635872570 0.753910070 0.274659920
0.680993860 0.806904410 0.486269070
0.637213470 0.418502770 0.320782290
0.666035070 0.402533030 0.474193240
0.519042560 0.290740270 0.381598240
0.552446930 0.366040220 0.269577490
0.519985580 0.418115020 0.558323370
0.538379420 0.298255000 0.555281070
0.597122320 0.435424980 0.645862800
0.619331250 0.358223380 0.645119040
0.619822420 0.271199860 0.265927470
0.604701680 0.221676280 0.349864490
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)
0.22508542 0.52510474 0.34224681
0.27732074 0.39450410 0.29428315
0.14718077 0.45391142 0.24372483
0.65057619 0.64579665 0.47049145
0.56987516 0.59116102 0.53024830
0.58546750 0.77713773 0.46936435
0.27843525 0.48773672 0.30038431
0.17880666 0.53355711 0.26142522
0.36849894 0.53734367 0.37427921
0.44355346 0.46222188 0.34148777
0.38305430 0.41815203 0.50346587
0.61332389 0.58360286 0.43972488
0.63566312 0.73012951 0.42363493
0.62704820 0.42277392 0.41983503
0.56104486 0.32268914 0.34943262
0.55637270 0.36811440 0.54567093
0.29130604 0.51890243 0.20167945
0.31633382 0.51142638 0.37333518
0.20335872 0.56099489 0.16801856
0.14331775 0.59361204 0.28997540
0.58698752 0.58927506 0.33482245
0.62238602 0.50166707 0.44558739
0.62972439 0.71659470 0.31393709
0.68180003 0.77518672 0.43795619
0.39792527 0.46775534 0.41395655
0.35491709 0.45712616 0.58983959
0.43007442 0.56605386 0.29795896
0.58026377 0.37179256 0.43590345
0.59225169 0.38674538 0.62844421
0.59514686 0.25903384 0.30901533
0.21376672 0.49647323 0.40089337
0.23366849 0.57583303 0.36613478
0.26641986 0.54124428 0.17137153
0.27198828 0.37114192 0.35966309
0.30893201 0.37513374 0.26764541
0.25055048 0.37789054 0.24944082
0.12065505 0.46045677 0.19382743
0.13151558 0.43665112 0.30614131
0.16924264 0.41358226 0.22043829
0.18419132 0.58276163 0.12430237
0.11481527 0.58086977 0.31554031
0.38394577 0.55629554 0.28505952
0.37034238 0.59564166 0.43812357
0.48288693 0.43960112 0.41395540
0.45584374 0.42753005 0.25753018
0.35189986 0.36682184 0.46410635
0.42456393 0.38588275 0.53994387
0.32405069 0.47489178 0.57661669
0.37107971 0.48880328 0.63148971
0.48166383 0.56001064 0.31625718
0.40940049 0.58934012 0.35915906
0.63571780 0.64311392 0.54017155
0.68565431 0.63254082 0.46275752
0.60084909 0.62428918 0.29453132
0.56555441 0.59542982 0.60641795
0.57860110 0.52103839 0.51057051
0.53733057 0.61716300 0.48368943
0.58436511 0.82782351 0.43983261
0.58714883 0.78351530 0.54230391
0.55298591 0.75390337 0.45430509
0.63587257 0.75391007 0.27465992
0.68099386 0.80690441 0.48626907
0.63721347 0.41850277 0.32078229
0.66603507 0.40253303 0.47419324
0.51904256 0.29074027 0.38159824
0.55244693 0.36604022 0.26957749
0.51998558 0.41811502 0.55832337
0.53837942 0.29825500 0.55528107
0.59712232 0.43542498 0.64586280
0.61933125 0.35822338 0.64511904
0.61982242 0.27119986 0.26592747
0.60470168 0.22167628 0.34986449
position of ions in cartesian coordinates (Angst):
6.75256260 10.50209480 5.13370215
8.31962220 7.89008200 4.41424725
4.41542310 9.07822840 3.65587245
19.51728570 12.91593300 7.05737175
17.09625480 11.82322040 7.95372450
17.56402500 15.54275460 7.04046525
8.35305750 9.75473440 4.50576465
5.36419980 10.67114220 3.92137830
11.05496820 10.74687340 5.61418815
13.30660380 9.24443760 5.12231655
11.49162900 8.36304060 7.55198805
18.39971670 11.67205720 6.59587320
19.06989360 14.60259020 6.35452395
18.81144600 8.45547840 6.29752545
16.83134580 6.45378280 5.24148930
16.69118100 7.36228800 8.18506395
8.73918120 10.37804860 3.02519175
9.49001460 10.22852760 5.60002770
6.10076160 11.21989780 2.52027840
4.29953250 11.87224080 4.34963100
17.60962560 11.78550120 5.02233675
18.67158060 10.03334140 6.68381085
18.89173170 14.33189400 4.70905635
20.45400090 15.50373440 6.56934285
11.93775810 9.35510680 6.20934825
10.64751270 9.14252320 8.84759385
12.90223260 11.32107720 4.46938440
17.40791310 7.43585120 6.53855175
17.76755070 7.73490760 9.42666315
17.85440580 5.18067680 4.63522995
6.41300160 9.92946460 6.01340055
7.01005470 11.51666060 5.49202170
7.99259580 10.82488560 2.57057295
8.15964840 7.42283840 5.39494635
9.26796030 7.50267480 4.01468115
7.51651440 7.55781080 3.74161230
3.61965150 9.20913540 2.90741145
3.94546740 8.73302240 4.59211965
5.07727920 8.27164520 3.30657435
5.52573960 11.65523260 1.86453555
3.44445810 11.61739540 4.73310465
11.51837310 11.12591080 4.27589280
11.11027140 11.91283320 6.57185355
14.48660790 8.79202240 6.20933100
13.67531220 8.55060100 3.86295270
10.55699580 7.33643680 6.96159525
12.73691790 7.71765500 8.09915805
9.72152070 9.49783560 8.64925035
11.13239130 9.77606560 9.47234565
14.44991490 11.20021280 4.74385770
12.28201470 11.78680240 5.38738590
19.07153400 12.86227840 8.10257325
20.56962930 12.65081640 6.94136280
18.02547270 12.48578360 4.41796980
16.96663230 11.90859640 9.09626925
17.35803300 10.42076780 7.65855765
16.11991710 12.34326000 7.25534145
17.53095330 16.55647020 6.59748915
17.61446490 15.67030600 8.13455865
16.58957730 15.07806740 6.81457635
19.07617710 15.07820140 4.11989880
20.42981580 16.13808820 7.29403605
19.11640410 8.37005540 4.81173435
19.98105210 8.05066060 7.11289860
15.57127680 5.81480540 5.72397360
16.57340790 7.32080440 4.04366235
15.59956740 8.36230040 8.37485055
16.15138260 5.96510000 8.32921605
17.91366960 8.70849960 9.68794200
18.57993750 7.16446760 9.67678560
18.59467260 5.42399720 3.98891205
18.14105040 4.43352560 5.24796735
--------------------------------------------------------------------------------------------------------
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 563031. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7999. 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 2400
Maximum index for augmentation-charges 1420 (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) : 0.1432657E+04 (-0.4412359E+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 = 15173.08119444
-Hartree energ DENC = -20715.73182842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28661352
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00342994
eigenvalues EBANDS = -1093.82541110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1432.65709068 eV
energy without entropy = 1432.66052062 energy(sigma->0) = 1432.65823399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1199482E+04 (-0.1125295E+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 = 15173.08119444
-Hartree energ DENC = -20715.73182842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28661352
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04892524
eigenvalues EBANDS = -2293.36006343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.17479353 eV
energy without entropy = 233.12586829 energy(sigma->0) = 233.15848512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5758626E+03 (-0.5710273E+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 = 15173.08119444
-Hartree energ DENC = -20715.73182842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28661352
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2869.18535593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.68782840 eV
energy without entropy = -342.69942421 energy(sigma->0) = -342.69169367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7612502E+02 (-0.7556339E+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 = 15173.08119444
-Hartree energ DENC = -20715.73182842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28661352
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2945.31037565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.81284811 eV
energy without entropy = -418.82444392 energy(sigma->0) = -418.81671338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1983998E+01 (-0.1977543E+01)
number of electron 184.0000110 magnetization
augmentation part 8.0717294 magnetization
Broyden mixing:
rms(total) = 0.41574E+01 rms(broyden)= 0.41550E+01
rms(prec ) = 0.43144E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -20715.73182842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.28661352
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2947.29437403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.79684650 eV
energy without entropy = -420.80844231 energy(sigma->0) = -420.80071177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4327504E+02 (-0.1440876E+02)
number of electron 184.0000097 magnetization
augmentation part 6.1576337 magnetization
Broyden mixing:
rms(total) = 0.20320E+01 rms(broyden)= 0.20312E+01
rms(prec ) = 0.20690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21130.95874005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.51492154
PAW double counting = 9972.19184453 -9826.41348168
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2508.19084612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.52180593 eV
energy without entropy = -377.53340174 energy(sigma->0) = -377.52567120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3171644E+01 (-0.1199239E+01)
number of electron 184.0000097 magnetization
augmentation part 5.9251511 magnetization
Broyden mixing:
rms(total) = 0.10105E+01 rms(broyden)= 0.10103E+01
rms(prec ) = 0.10357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
1.2708 1.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21259.06187340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.71881436
PAW double counting = 14521.99246446 -14376.72772176
entropy T*S EENTRO = 0.01169597
eigenvalues EBANDS = -2383.60644177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.35016211 eV
energy without entropy = -374.36185808 energy(sigma->0) = -374.35406076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1396415E+01 (-0.1788956E+00)
number of electron 184.0000096 magnetization
augmentation part 5.9835048 magnetization
Broyden mixing:
rms(total) = 0.42698E+00 rms(broyden)= 0.42694E+00
rms(prec ) = 0.44516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
2.3027 1.0676 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21335.22903370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.68341702
PAW double counting = 16707.01535885 -16561.94089957
entropy T*S EENTRO = 0.01160200
eigenvalues EBANDS = -2309.81709131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.95374667 eV
energy without entropy = -372.96534868 energy(sigma->0) = -372.95761401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5348602E+00 (-0.6862592E-01)
number of electron 184.0000096 magnetization
augmentation part 5.9739505 magnetization
Broyden mixing:
rms(total) = 0.97509E-01 rms(broyden)= 0.97445E-01
rms(prec ) = 0.11734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
2.2710 1.0511 1.0511 1.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21416.88975190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.58617758
PAW double counting = 18365.40475124 -18220.55242349
entropy T*S EENTRO = 0.01160278
eigenvalues EBANDS = -2231.30214270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.41888646 eV
energy without entropy = -372.43048924 energy(sigma->0) = -372.42275405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5549796E-01 (-0.1090979E-01)
number of electron 184.0000096 magnetization
augmentation part 5.9585670 magnetization
Broyden mixing:
rms(total) = 0.67759E-01 rms(broyden)= 0.67741E-01
rms(prec ) = 0.84829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
2.2457 1.4405 1.0918 1.0918 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21438.16622252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.08262806
PAW double counting = 18374.15696485 -18229.27377977
entropy T*S EENTRO = 0.01160600
eigenvalues EBANDS = -2210.49748515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.36338850 eV
energy without entropy = -372.37499449 energy(sigma->0) = -372.36725716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3157279E-01 (-0.2289290E-02)
number of electron 184.0000096 magnetization
augmentation part 5.9562114 magnetization
Broyden mixing:
rms(total) = 0.39878E-01 rms(broyden)= 0.39873E-01
rms(prec ) = 0.57052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
2.2376 2.2376 0.9637 0.9637 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21455.98430092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.39327179
PAW double counting = 18374.31526114 -18229.37268707
entropy T*S EENTRO = 0.01160228
eigenvalues EBANDS = -2193.01786296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.33181571 eV
energy without entropy = -372.34341799 energy(sigma->0) = -372.33568313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2287085E-01 (-0.1488494E-02)
number of electron 184.0000096 magnetization
augmentation part 5.9550030 magnetization
Broyden mixing:
rms(total) = 0.21356E-01 rms(broyden)= 0.21350E-01
rms(prec ) = 0.35912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
2.8235 2.5107 0.9715 1.1004 1.1004 1.0149 1.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21478.00856229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.74777804
PAW double counting = 18355.34310318 -18210.35150669
entropy T*S EENTRO = 0.01160228
eigenvalues EBANDS = -2171.37425941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.30894486 eV
energy without entropy = -372.32054714 energy(sigma->0) = -372.31281228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3498886E-02 (-0.1736233E-02)
number of electron 184.0000096 magnetization
augmentation part 5.9520922 magnetization
Broyden mixing:
rms(total) = 0.14459E-01 rms(broyden)= 0.14453E-01
rms(prec ) = 0.23125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
3.1528 2.5036 1.2529 1.2529 1.0306 1.0306 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21498.83124333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.02450271
PAW double counting = 18329.45775522 -18184.43446515
entropy T*S EENTRO = 0.01160071
eigenvalues EBANDS = -2150.85649616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.30544597 eV
energy without entropy = -372.31704668 energy(sigma->0) = -372.30931287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1032623E-01 (-0.7535701E-03)
number of electron 184.0000096 magnetization
augmentation part 5.9523724 magnetization
Broyden mixing:
rms(total) = 0.10853E-01 rms(broyden)= 0.10846E-01
rms(prec ) = 0.16240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
3.6687 2.5033 1.5013 1.2374 1.2374 0.9476 0.9476 1.0479 1.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21510.05193961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.10272315
PAW double counting = 18308.99027101 -18163.95439620
entropy T*S EENTRO = 0.01159932
eigenvalues EBANDS = -2139.73692989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.31577220 eV
energy without entropy = -372.32737152 energy(sigma->0) = -372.31963864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1095818E-01 (-0.2950606E-03)
number of electron 184.0000096 magnetization
augmentation part 5.9514824 magnetization
Broyden mixing:
rms(total) = 0.59744E-02 rms(broyden)= 0.59711E-02
rms(prec ) = 0.93834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
5.2076 2.5645 2.3648 1.0701 1.0701 1.0490 1.0490 0.9321 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21519.70782653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.17250574
PAW double counting = 18300.21702065 -18155.17602492
entropy T*S EENTRO = 0.01159859
eigenvalues EBANDS = -2130.16690394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.32673038 eV
energy without entropy = -372.33832897 energy(sigma->0) = -372.33059657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8413139E-02 (-0.1782543E-03)
number of electron 184.0000096 magnetization
augmentation part 5.9511257 magnetization
Broyden mixing:
rms(total) = 0.44095E-02 rms(broyden)= 0.44082E-02
rms(prec ) = 0.60504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7485
5.6881 2.7048 2.3373 1.1140 1.1140 1.2275 1.1054 1.1054 0.8982 0.9694
0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21526.33566877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.20914164
PAW double counting = 18298.99388449 -18153.95024663
entropy T*S EENTRO = 0.01159793
eigenvalues EBANDS = -2123.58675220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.33514351 eV
energy without entropy = -372.34674144 energy(sigma->0) = -372.33900949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8747374E-02 (-0.1077963E-03)
number of electron 184.0000096 magnetization
augmentation part 5.9514354 magnetization
Broyden mixing:
rms(total) = 0.37246E-02 rms(broyden)= 0.37218E-02
rms(prec ) = 0.47182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7407
6.0249 2.9253 2.4235 1.3031 1.3031 1.2525 1.0033 1.0033 0.9126 0.9126
0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21528.12810973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.20285236
PAW double counting = 18301.85506402 -18156.81112262
entropy T*S EENTRO = 0.01159778
eigenvalues EBANDS = -2121.79707273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.34389089 eV
energy without entropy = -372.35548867 energy(sigma->0) = -372.34775681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6974444E-02 (-0.3525134E-04)
number of electron 184.0000096 magnetization
augmentation part 5.9509538 magnetization
Broyden mixing:
rms(total) = 0.22645E-02 rms(broyden)= 0.22641E-02
rms(prec ) = 0.29407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
6.8441 3.3107 2.4108 2.1629 0.9893 0.9893 1.1701 1.1701 0.9166 0.9532
0.9532 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21529.34310179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.19988343
PAW double counting = 18309.30807962 -18164.26544540
entropy T*S EENTRO = 0.01159769
eigenvalues EBANDS = -2120.58477892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.35086533 eV
energy without entropy = -372.36246303 energy(sigma->0) = -372.35473123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4297083E-02 (-0.2386213E-04)
number of electron 184.0000096 magnetization
augmentation part 5.9509755 magnetization
Broyden mixing:
rms(total) = 0.12123E-02 rms(broyden)= 0.12117E-02
rms(prec ) = 0.16806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8954
7.4985 3.8890 2.4312 2.4312 1.2086 1.2086 0.9650 0.9650 1.0335 1.0335
0.9644 0.9644 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.05671229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.19348112
PAW double counting = 18311.34121470 -18166.29714969
entropy T*S EENTRO = 0.01159761
eigenvalues EBANDS = -2119.87049391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.35516242 eV
energy without entropy = -372.36676003 energy(sigma->0) = -372.35902829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2735358E-02 (-0.1644505E-04)
number of electron 184.0000096 magnetization
augmentation part 5.9509824 magnetization
Broyden mixing:
rms(total) = 0.10382E-02 rms(broyden)= 0.10378E-02
rms(prec ) = 0.12505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8852
7.6845 4.1407 2.4347 2.4347 1.4619 0.9981 0.9981 1.2041 1.1138 1.1138
0.9654 0.9654 0.9608 0.9608 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.31890624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18791564
PAW double counting = 18311.86802151 -18166.82326129
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -2119.60616500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.35789777 eV
energy without entropy = -372.36949534 energy(sigma->0) = -372.36176363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8548745E-03 (-0.2485226E-05)
number of electron 184.0000096 magnetization
augmentation part 5.9509136 magnetization
Broyden mixing:
rms(total) = 0.65637E-03 rms(broyden)= 0.65621E-03
rms(prec ) = 0.82307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9299
7.9857 4.5481 2.5802 2.5802 1.7227 1.1493 1.1493 0.9860 0.9860 1.2204
1.2204 0.9065 0.9574 0.9574 0.9641 0.9641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.38070278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18666602
PAW double counting = 18311.23266100 -18166.18817142
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -2119.54370307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.35875265 eV
energy without entropy = -372.37035021 energy(sigma->0) = -372.36261850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7520858E-03 (-0.4180448E-05)
number of electron 184.0000096 magnetization
augmentation part 5.9508903 magnetization
Broyden mixing:
rms(total) = 0.59676E-03 rms(broyden)= 0.59638E-03
rms(prec ) = 0.67798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
7.9954 5.1075 2.6718 2.6718 1.9467 1.0802 1.0802 1.2779 1.2779 1.0348
1.0348 0.9704 0.9704 0.9620 0.9620 0.8771 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.47272753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18633630
PAW double counting = 18310.38055145 -18165.33611450
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -2119.45204805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.35950473 eV
energy without entropy = -372.37110229 energy(sigma->0) = -372.36337059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2323489E-03 (-0.5054907E-06)
number of electron 184.0000096 magnetization
augmentation part 5.9508756 magnetization
Broyden mixing:
rms(total) = 0.33756E-03 rms(broyden)= 0.33751E-03
rms(prec ) = 0.40696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
8.3829 5.3102 3.0363 2.5482 2.0701 1.1933 1.1933 1.3523 1.2322 1.2322
0.9845 0.9845 0.9715 0.9715 0.8928 0.9591 0.9609 0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.49524720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18628973
PAW double counting = 18310.11830194 -18165.07394353
entropy T*S EENTRO = 0.01159756
eigenvalues EBANDS = -2119.42963562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.35973708 eV
energy without entropy = -372.37133464 energy(sigma->0) = -372.36360294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1805433E-03 (-0.9862218E-06)
number of electron 184.0000096 magnetization
augmentation part 5.9509106 magnetization
Broyden mixing:
rms(total) = 0.23366E-03 rms(broyden)= 0.23336E-03
rms(prec ) = 0.27558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
8.4440 5.6475 3.1214 2.5340 2.2349 1.5737 1.1560 1.1560 0.9793 0.9793
1.1885 1.1885 0.9786 0.9786 1.1122 0.9557 0.9557 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.52109653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18607862
PAW double counting = 18309.80264635 -18164.75820959
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -2119.40383408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.35991763 eV
energy without entropy = -372.37151519 energy(sigma->0) = -372.36378348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7956529E-04 (-0.2393182E-06)
number of electron 184.0000096 magnetization
augmentation part 5.9509101 magnetization
Broyden mixing:
rms(total) = 0.16421E-03 rms(broyden)= 0.16416E-03
rms(prec ) = 0.19317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
8.5775 6.0352 3.6211 2.5092 2.5092 1.9417 1.1842 1.1842 0.9722 0.9722
1.1863 1.1863 1.1873 1.1873 0.9681 0.9681 0.9569 0.9569 0.8645 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.53574190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18612894
PAW double counting = 18309.89576724 -18164.85139590
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -2119.38925318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.35999719 eV
energy without entropy = -372.37159476 energy(sigma->0) = -372.36386305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5940939E-04 (-0.2616534E-06)
number of electron 184.0000096 magnetization
augmentation part 5.9509069 magnetization
Broyden mixing:
rms(total) = 0.75312E-04 rms(broyden)= 0.75234E-04
rms(prec ) = 0.94183E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
8.6009 6.3210 3.8584 2.5873 2.5873 1.9092 1.1822 1.1822 1.3615 1.3615
1.1646 1.1646 0.9776 0.9776 0.9760 0.9760 0.9853 0.9853 0.9286 0.9286
0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.55141499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18623265
PAW double counting = 18309.92704976 -18164.88268888
entropy T*S EENTRO = 0.01159757
eigenvalues EBANDS = -2119.37373275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.36005660 eV
energy without entropy = -372.37165417 energy(sigma->0) = -372.36392246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2169795E-04 (-0.1073800E-06)
number of electron 184.0000096 magnetization
augmentation part 5.9508994 magnetization
Broyden mixing:
rms(total) = 0.62584E-04 rms(broyden)= 0.62556E-04
rms(prec ) = 0.73492E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
8.5944 6.6909 4.2416 2.6600 2.6600 2.0394 1.1859 1.1859 1.4193 1.4193
1.2145 1.2145 0.9735 0.9735 0.9736 0.9736 1.1069 0.9535 0.9535 0.9275
0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.55797852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18622116
PAW double counting = 18309.98545031 -18164.94109446
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -2119.36717440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.36007830 eV
energy without entropy = -372.37167588 energy(sigma->0) = -372.36394416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1170787E-04 (-0.5872284E-07)
number of electron 184.0000096 magnetization
augmentation part 5.9508946 magnetization
Broyden mixing:
rms(total) = 0.43347E-04 rms(broyden)= 0.43333E-04
rms(prec ) = 0.50741E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0168
8.7801 6.8793 4.6449 2.8708 2.4698 2.1781 1.1963 1.1963 1.2346 1.2346
1.3975 1.2336 1.2336 0.9782 0.9782 1.2367 0.9784 0.9784 0.9538 0.9538
0.9393 0.9393 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.56255607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18625750
PAW double counting = 18310.00899555 -18164.96463031
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -2119.36265430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.36009001 eV
energy without entropy = -372.37168759 energy(sigma->0) = -372.36395587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6322787E-05 (-0.3020484E-07)
number of electron 184.0000096 magnetization
augmentation part 5.9508946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15173.08119444
-Hartree energ DENC = -21530.56419753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.18618798
PAW double counting = 18309.98568359 -18164.94129428
entropy T*S EENTRO = 0.01159758
eigenvalues EBANDS = -2119.36097370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.36009633 eV
energy without entropy = -372.37169391 energy(sigma->0) = -372.36396219
--------------------------------------------------------------------------------------------------------
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 -57.4755 2 -57.4185 3 -57.9328 4 -57.8197 5 -57.6174
6 -58.0581 7 -92.9531 8 -93.4257 9 -93.2085 10 -93.9484
11 -92.9280 12 -93.4375 13 -93.7708 14 -93.3129 15 -92.8200
16 -92.9578 17 -79.3094 18 -79.5494 19 -80.3983 20 -80.1811
21 -79.1333 22 -80.1869 23 -80.4088 24 -80.2689 25 -72.2371
26 -72.4139 27 -73.0270 28 -72.1039 29 -72.5943 30 -72.2766
31 -41.6463 32 -41.5245 33 -43.3508 34 -41.2212 35 -41.2072
36 -41.2932 37 -41.7400 38 -41.7651 39 -41.7012 40 -44.6666
41 -44.6131 42 -41.0379 43 -40.3003 44 -39.3781 45 -40.9007
46 -39.6199 47 -39.9218 48 -43.1222 49 -43.1226 50 -39.4796
51 -42.8934 52 -41.9156 53 -41.9730 54 -42.8844 55 -41.0476
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66 -39.6985 67 -39.7831 68 -39.9017 69 -43.2533 70 -43.2178
71 -43.0405 72 -43.1083
E-fermi : -4.1835 XC(G=0): -1.0300 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.9549 2.00000
3 -24.5129 2.00000
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6 -23.9867 2.00000
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29 -12.2526 2.00000
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110 0.4437 -0.00000
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123 0.8834 -0.00000
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125 0.9075 -0.00000
126 0.9858 -0.00000
127 1.0015 -0.00000
128 1.0398 -0.00000
129 1.0738 -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
10.174 13.528 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.528 17.988 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.310 0.001 -0.003 8.434 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.422
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0.003 0.004 0.005 -0.002 8.422 -0.010 0.003 -18.614
total augmentation occupancy for first ion, spin component: 1
7.320 -3.112 0.089 0.188 -0.026 0.013 0.029 -0.004
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0.089 -0.067 1.590 -0.003 -0.008 0.138 -0.003 0.006
0.188 -0.150 -0.003 1.590 0.006 -0.003 0.132 -0.001
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0.029 -0.016 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.004 0.003 0.006 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4331.00620 4654.48423 6187.57839 558.04572 -561.00813 1063.05950
Hartree 6319.71836 6807.68119 8403.16488 523.47040 -492.88887 1071.36918
E(xc) -719.53663 -720.64429 -720.41503 -0.14075 -0.53822 -0.46451
Local -12629.45768-13461.53537-16564.56589 -1083.37905 1032.68256 -2139.51063
n-local -55.76864 -55.16094 -50.91943 -0.72222 4.71048 0.52155
augment 9.71290 10.35601 8.80361 -0.22912 1.10230 -0.27611
Kinetic 2726.84376 2733.54780 2702.24698 15.67996 17.50868 4.87060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7189865 -18.5086245 -21.3437573 12.7249338 1.5687994 -0.4304107
in kB -0.8400726 -3.2948998 -3.7996093 2.2652889 0.2792772 -0.0766216
external PRESSURE = -2.6448606 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.75256 10.50209 5.13370 -0.092558 -0.008825 -0.014110
8.31962 7.89008 4.41425 -0.006146 0.011272 0.015322
4.41542 9.07823 3.65587 -0.002478 -0.021071 -0.007889
19.51729 12.91593 7.05737 0.983257 1.254017 0.901430
17.09625 11.82322 7.95372 -2.421879 -2.176267 -2.262241
17.56403 15.54275 7.04047 0.202060 -0.135220 -0.017736
8.35306 9.75473 4.50576 -0.009918 0.089042 0.070423
5.36420 10.67114 3.92138 -0.034242 -0.061836 0.052984
11.05497 10.74687 5.61419 -2.810112 -1.879530 1.452089
13.30660 9.24444 5.12232 1.629501 2.736877 2.219470
11.49163 8.36304 7.55199 -0.393892 -0.741056 0.191221
18.39972 11.67206 6.59587 -4.059064 -1.339257 -1.842943
19.06989 14.60259 6.35452 0.122505 -0.033214 -0.106769
18.81145 8.45548 6.29753 0.204355 -0.577368 -0.941438
16.83135 6.45378 5.24149 -0.206670 -0.291193 -0.837440
16.69118 7.36229 8.18506 -0.659427 -0.362060 -1.125228
8.73918 10.37805 3.02519 -0.068503 0.032913 -0.090980
9.49001 10.22853 5.60003 -0.365865 0.035227 0.199272
6.10076 11.21990 2.52028 -0.186615 0.072757 -0.172751
4.29953 11.87224 4.34963 -0.265764 0.136141 0.061368
17.60963 11.78550 5.02234 1.703627 0.852161 0.941113
18.67158 10.03334 6.68381 0.999320 0.275142 -0.101989
18.89173 14.33189 4.70906 0.153041 0.073793 0.223286
20.45400 15.50373 6.56934 -0.118364 0.130313 -0.283689
11.93776 9.35511 6.20935 0.533156 0.346847 -1.218933
10.64751 9.14252 8.84759 0.310958 -0.211714 -0.334104
12.90223 11.32108 4.46938 2.974165 -2.301421 2.556324
17.40791 7.43585 6.53855 0.371459 0.715311 1.264187
17.76755 7.73491 9.42666 1.025045 0.072688 0.774002
17.85441 5.18068 4.63523 -0.460082 0.524463 0.082274
6.41300 9.92946 6.01340 -0.027541 0.019620 0.003146
7.01005 11.51666 5.49202 -0.027406 -0.073683 -0.028516
7.99260 10.82489 2.57057 0.062132 -0.048160 0.040574
8.15965 7.42284 5.39495 -0.019177 -0.001374 0.076096
9.26796 7.50267 4.01468 0.028427 0.018271 -0.034746
7.51651 7.55781 3.74161 -0.032897 -0.053743 -0.052868
3.61965 9.20914 2.90741 -0.018314 -0.021200 -0.023257
3.94547 8.73302 4.59212 0.020801 0.026843 -0.032897
5.07728 8.27165 3.30657 -0.002685 -0.000522 -0.014236
5.52574 11.65523 1.86454 0.138346 -0.082110 0.126439
3.44446 11.61740 4.73310 0.109313 0.019977 -0.052775
11.51837 11.12591 4.27589 -1.783669 0.149998 -2.107239
11.11027 11.91283 6.57185 -0.028469 -0.137231 0.112974
14.48661 8.79202 6.20933 -1.137061 0.559692 -1.487858
13.67531 8.55060 3.86295 -0.583827 -0.034120 -0.260916
10.55700 7.33644 6.96160 0.100000 0.040185 0.369419
12.73692 7.71766 8.09916 -0.175008 0.158439 -0.102224
9.72152 9.49784 8.64925 -0.335761 0.087428 -0.038867
11.13239 9.77607 9.47235 0.164639 0.090044 0.133985
14.44991 11.20021 4.74386 -1.945918 0.473893 -0.172728
12.28201 11.78680 5.38739 4.234912 0.598729 -1.473733
19.07153 12.86228 8.10257 1.431214 0.456454 -0.519705
20.56963 12.65082 6.94136 0.386064 0.476859 0.198855
18.02547 12.48578 4.41797 -0.652109 -0.872636 1.149123
16.96663 11.90860 9.09627 0.511934 0.158236 -1.806519
17.35803 10.42077 7.65856 -2.436606 3.255968 1.476515
16.11992 12.34326 7.25534 2.189348 -1.955255 2.334012
17.53095 16.55647 6.59749 0.124847 -0.138125 0.006576
17.61446 15.67031 8.13456 0.047524 -0.040049 -0.032351
16.58958 15.07807 6.81458 0.212097 -0.142400 -0.034076
19.07618 15.07820 4.11990 -0.008462 0.100310 -0.078238
20.42982 16.13809 7.29404 0.072252 0.307147 0.206192
19.11640 8.37006 4.81173 -0.009575 -0.096206 0.376326
19.98105 8.05066 7.11290 0.069346 -0.305026 0.052967
15.57128 5.81481 5.72397 0.037874 0.001950 0.040192
16.57341 7.32080 4.04366 0.026063 -0.110090 0.120140
15.59957 8.36230 8.37485 0.016122 -0.040703 -0.176654
16.15138 5.96510 8.32922 0.139779 0.176503 0.019302
17.91367 8.70850 9.68794 -0.049936 -0.071434 0.059669
18.57994 7.16447 9.67679 -0.233305 0.158449 -0.108914
18.59467 5.42400 3.98891 0.184690 0.032305 -0.146520
18.14105 4.43353 5.24797 0.149137 -0.362165 0.236811
-----------------------------------------------------------------------------------
total drift: -0.014802 -0.005715 0.019110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -372.3600963291 eV
energy without entropy= -372.3716939085 energy(sigma->0) = -372.36396219
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.184
2 0.672 1.507 0.017 2.196
3 0.672 1.504 0.017 2.192
4 0.681 1.521 0.014 2.216
5 0.662 1.329 0.010 2.001
6 0.669 1.490 0.017 2.176
7 0.669 0.968 0.339 1.976
8 0.673 0.965 0.322 1.961
9 0.684 0.985 0.312 1.981
10 0.683 0.835 0.159 1.677
11 0.678 0.980 0.236 1.895
12 0.668 0.940 0.332 1.940
13 0.669 0.940 0.309 1.918
14 0.672 0.960 0.276 1.907
15 0.678 0.982 0.240 1.900
16 0.681 0.981 0.237 1.898
17 1.243 2.950 0.010 4.204
18 1.240 2.970 0.005 4.216
19 1.242 2.949 0.010 4.202
20 1.244 2.946 0.010 4.201
21 1.251 2.880 0.009 4.140
22 1.239 2.983 0.005 4.227
23 1.244 2.948 0.010 4.202
24 1.247 2.946 0.011 4.204
25 0.979 2.193 0.007 3.179
26 0.966 2.233 0.014 3.213
27 1.109 1.784 0.011 2.903
28 0.975 2.185 0.006 3.166
29 0.963 2.249 0.014 3.225
30 0.966 2.233 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
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 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.150 0.002 0.000 0.152
43 0.149 0.001 0.000 0.150
44 0.134 0.000 0.000 0.134
45 0.147 0.001 0.000 0.148
46 0.150 0.001 0.000 0.151
47 0.149 0.001 0.000 0.150
48 0.162 0.004 0.000 0.167
49 0.162 0.004 0.000 0.166
50 0.111 0.000 0.000 0.111
51 0.139 0.003 0.000 0.142
52 0.150 0.002 0.000 0.153
53 0.160 0.002 0.000 0.162
54 0.141 0.005 0.000 0.146
55 0.148 0.002 0.000 0.150
56 0.116 0.001 0.000 0.118
57 0.129 0.001 0.000 0.130
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.149 0.001 0.000 0.150
64 0.154 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.151 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.167
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.07 54.94 2.99 91.00
total amount of memory used by VASP MPI-rank0 563031. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7999. 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): 666.881
User time (sec): 597.510
System time (sec): 69.371
Elapsed time (sec): 667.696
Maximum memory used (kb): 1292688.
Average memory used (kb): N/A
Minor page faults: 367360
Major page faults: 0
Voluntary context switches: 12306