iterations/neb0_image06_iter72_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 13:34:51
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 0.215 0.527 0.326- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.267 0.397 0.276- 36 1.09 34 1.10 35 1.10 7 1.85
3 0.136 0.456 0.227- 37 1.10 38 1.11 39 1.11 8 1.88
4 0.641 0.642 0.487- 52 1.11 53 1.13 13 1.84 12 1.92
5 0.544 0.581 0.478- 56 1.09 55 1.14 57 1.18 12 1.91
6 0.596 0.776 0.488- 58 1.09 60 1.09 59 1.10 13 1.82
7 0.268 0.489 0.283- 18 1.64 17 1.65 2 1.85 1 1.87
8 0.168 0.536 0.245- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.360 0.538 0.361- 43 1.48 42 1.52 18 1.70 25 1.76
10 0.451 0.472 0.368- 45 1.46 44 1.58 25 1.77 27 1.88
11 0.374 0.422 0.487- 47 1.48 46 1.51 26 1.70 25 1.75
12 0.604 0.574 0.436- 22 1.67 21 1.70 5 1.91 4 1.92
13 0.641 0.727 0.441- 24 1.64 23 1.65 6 1.82 4 1.84
14 0.636 0.420 0.437- 64 1.47 63 1.52 22 1.65 28 1.72
15 0.573 0.321 0.368- 65 1.52 66 1.54 28 1.65 30 1.70
16 0.566 0.369 0.561- 67 1.46 68 1.52 29 1.71 28 1.80
17 0.282 0.525 0.188- 33 0.99 7 1.65
18 0.307 0.508 0.355- 7 1.64 9 1.70
19 0.192 0.561 0.150- 40 0.96 8 1.68
20 0.132 0.597 0.271- 41 0.95 8 1.67
21 0.606 0.581 0.323- 54 1.03 12 1.70
22 0.624 0.499 0.462- 14 1.65 12 1.67
23 0.638 0.714 0.333- 61 0.97 13 1.65
24 0.689 0.764 0.458- 62 1.00 13 1.64
25 0.395 0.476 0.405- 11 1.75 9 1.76 10 1.77
26 0.345 0.461 0.569- 49 1.01 48 1.02 11 1.70
27 0.483 0.553 0.374- 50 1.08 51 1.19 10 1.88
28 0.590 0.369 0.451- 15 1.65 14 1.72 16 1.80
29 0.602 0.386 0.647- 69 0.99 70 1.01 16 1.71
30 0.606 0.259 0.328- 72 1.02 71 1.03 15 1.70
31 0.203 0.498 0.384- 1 1.10
32 0.222 0.578 0.350- 1 1.11
33 0.256 0.543 0.156- 17 0.99
34 0.262 0.374 0.342- 2 1.10
35 0.298 0.378 0.250- 2 1.10
36 0.240 0.380 0.232- 2 1.09
37 0.110 0.462 0.177- 3 1.10
38 0.121 0.437 0.289- 3 1.11
39 0.159 0.417 0.203- 3 1.11
40 0.174 0.584 0.107- 19 0.96
41 0.105 0.586 0.297- 20 0.95
42 0.376 0.559 0.269- 9 1.52
43 0.359 0.598 0.420- 9 1.48
44 0.476 0.415 0.421- 10 1.58
45 0.453 0.468 0.271- 10 1.46
46 0.343 0.374 0.442- 11 1.51
47 0.415 0.388 0.522- 11 1.48
48 0.313 0.476 0.557- 26 1.02
49 0.363 0.489 0.613- 26 1.01
50 0.501 0.576 0.321- 27 1.08
51 0.490 0.575 0.446- 27 1.19
52 0.640 0.641 0.561- 4 1.11
53 0.673 0.615 0.470- 4 1.13
54 0.618 0.628 0.307- 21 1.03
55 0.542 0.565 0.551- 5 1.14
56 0.520 0.549 0.445- 5 1.09
57 0.531 0.637 0.473- 5 1.18
58 0.595 0.826 0.458- 6 1.09
59 0.597 0.781 0.561- 6 1.10
60 0.564 0.751 0.472- 6 1.09
61 0.647 0.752 0.296- 23 0.97
62 0.691 0.801 0.502- 24 1.00
63 0.648 0.418 0.338- 14 1.52
64 0.675 0.402 0.490- 14 1.47
65 0.530 0.290 0.398- 15 1.52
66 0.563 0.364 0.285- 15 1.54
67 0.529 0.416 0.565- 16 1.46
68 0.549 0.298 0.571- 16 1.52
69 0.608 0.434 0.661- 29 0.99
70 0.628 0.356 0.659- 29 1.01
71 0.631 0.270 0.284- 30 1.03
72 0.616 0.221 0.370- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.214836960 0.526829450 0.326217240
0.266650570 0.396740920 0.276271970
0.136301720 0.455756400 0.227043150
0.640980230 0.641802670 0.487179690
0.544050050 0.581436970 0.478403880
0.595798160 0.775816270 0.487626700
0.267783510 0.489212990 0.283488510
0.168175720 0.535582090 0.244926170
0.360021340 0.538381060 0.361127850
0.451008270 0.471807930 0.367758690
0.374290180 0.422254140 0.487172950
0.603857950 0.573970520 0.435878120
0.641389420 0.726909390 0.441428640
0.635926410 0.420458050 0.436517200
0.573281260 0.321393740 0.367736400
0.565994680 0.368726030 0.560649730
0.281669650 0.524810710 0.187934830
0.307042390 0.508136180 0.355064350
0.192439430 0.560716840 0.149770490
0.132446170 0.596758360 0.270636830
0.605643410 0.581295860 0.322837490
0.623885390 0.498741320 0.462032830
0.638358340 0.714210880 0.332692470
0.689477790 0.763766340 0.458107810
0.394934530 0.475960420 0.404682140
0.345328200 0.461457770 0.569129710
0.482911630 0.552780130 0.374492990
0.590222070 0.369357280 0.450975310
0.601504340 0.386110580 0.646718020
0.605995300 0.258721080 0.328353600
0.202858310 0.498114220 0.384350910
0.222359460 0.577971740 0.350367900
0.255720220 0.543144360 0.155753720
0.261691740 0.374381600 0.342193340
0.298457730 0.378322010 0.249804950
0.240161350 0.379666100 0.232181850
0.109784480 0.461565490 0.176525180
0.120953900 0.437498530 0.289461750
0.159451880 0.416541010 0.203351710
0.174370760 0.584110180 0.107099920
0.104590790 0.585519830 0.296832320
0.375566390 0.559379750 0.268839980
0.359168410 0.597631400 0.420267230
0.475606970 0.414818780 0.421141780
0.453063730 0.467692330 0.270997280
0.343357240 0.373507870 0.442118680
0.414598490 0.388166980 0.521782560
0.313322450 0.475641560 0.557430890
0.362902860 0.489230360 0.612843740
0.501066990 0.575541300 0.320585300
0.489838010 0.575209610 0.446351320
0.639991580 0.640581110 0.561353490
0.672931970 0.614934510 0.470320860
0.617608960 0.628067830 0.306770960
0.542104800 0.564573590 0.550583620
0.520457260 0.548625310 0.445186850
0.531215590 0.637246740 0.472532120
0.595296330 0.825545600 0.457556590
0.597457600 0.781171290 0.560574890
0.564495970 0.750605810 0.471510560
0.646587240 0.752271370 0.295857090
0.691056540 0.801301440 0.502045990
0.648057480 0.417891150 0.338207790
0.675105740 0.401834470 0.489628530
0.529734320 0.289835100 0.398241750
0.562861540 0.364353590 0.284952190
0.529217950 0.416220200 0.564634120
0.549262210 0.297634670 0.571479120
0.607844440 0.433652910 0.661464520
0.628050240 0.356366820 0.659390400
0.631270130 0.269820500 0.283987630
0.615972730 0.221211540 0.370391200
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)
0.21483696 0.52682945 0.32621724
0.26665057 0.39674092 0.27627197
0.13630172 0.45575640 0.22704315
0.64098023 0.64180267 0.48717969
0.54405005 0.58143697 0.47840388
0.59579816 0.77581627 0.48762670
0.26778351 0.48921299 0.28348851
0.16817572 0.53558209 0.24492617
0.36002134 0.53838106 0.36112785
0.45100827 0.47180793 0.36775869
0.37429018 0.42225414 0.48717295
0.60385795 0.57397052 0.43587812
0.64138942 0.72690939 0.44142864
0.63592641 0.42045805 0.43651720
0.57328126 0.32139374 0.36773640
0.56599468 0.36872603 0.56064973
0.28166965 0.52481071 0.18793483
0.30704239 0.50813618 0.35506435
0.19243943 0.56071684 0.14977049
0.13244617 0.59675836 0.27063683
0.60564341 0.58129586 0.32283749
0.62388539 0.49874132 0.46203283
0.63835834 0.71421088 0.33269247
0.68947779 0.76376634 0.45810781
0.39493453 0.47596042 0.40468214
0.34532820 0.46145777 0.56912971
0.48291163 0.55278013 0.37449299
0.59022207 0.36935728 0.45097531
0.60150434 0.38611058 0.64671802
0.60599530 0.25872108 0.32835360
0.20285831 0.49811422 0.38435091
0.22235946 0.57797174 0.35036790
0.25572022 0.54314436 0.15575372
0.26169174 0.37438160 0.34219334
0.29845773 0.37832201 0.24980495
0.24016135 0.37966610 0.23218185
0.10978448 0.46156549 0.17652518
0.12095390 0.43749853 0.28946175
0.15945188 0.41654101 0.20335171
0.17437076 0.58411018 0.10709992
0.10459079 0.58551983 0.29683232
0.37556639 0.55937975 0.26883998
0.35916841 0.59763140 0.42026723
0.47560697 0.41481878 0.42114178
0.45306373 0.46769233 0.27099728
0.34335724 0.37350787 0.44211868
0.41459849 0.38816698 0.52178256
0.31332245 0.47564156 0.55743089
0.36290286 0.48923036 0.61284374
0.50106699 0.57554130 0.32058530
0.48983801 0.57520961 0.44635132
0.63999158 0.64058111 0.56135349
0.67293197 0.61493451 0.47032086
0.61760896 0.62806783 0.30677096
0.54210480 0.56457359 0.55058362
0.52045726 0.54862531 0.44518685
0.53121559 0.63724674 0.47253212
0.59529633 0.82554560 0.45755659
0.59745760 0.78117129 0.56057489
0.56449597 0.75060581 0.47151056
0.64658724 0.75227137 0.29585709
0.69105654 0.80130144 0.50204599
0.64805748 0.41789115 0.33820779
0.67510574 0.40183447 0.48962853
0.52973432 0.28983510 0.39824175
0.56286154 0.36435359 0.28495219
0.52921795 0.41622020 0.56463412
0.54926221 0.29763467 0.57147912
0.60784444 0.43365291 0.66146452
0.62805024 0.35636682 0.65939040
0.63127013 0.26982050 0.28398763
0.61597273 0.22121154 0.37039120
position of ions in cartesian coordinates (Angst):
6.44510880 10.53658900 4.89325860
7.99951710 7.93481840 4.14407955
4.08905160 9.11512800 3.40564725
19.22940690 12.83605340 7.30769535
16.32150150 11.62873940 7.17605820
17.87394480 15.51632540 7.31440050
8.03350530 9.78425980 4.25232765
5.04527160 10.71164180 3.67389255
10.80064020 10.76762120 5.41691775
13.53024810 9.43615860 5.51638035
11.22870540 8.44508280 7.30759425
18.11573850 11.47941040 6.53817180
19.24168260 14.53818780 6.62142960
19.07779230 8.40916100 6.54775800
17.19843780 6.42787480 5.51604600
16.97984040 7.37452060 8.40974595
8.45008950 10.49621420 2.81902245
9.21127170 10.16272360 5.32596525
5.77318290 11.21433680 2.24655735
3.97338510 11.93516720 4.05955245
18.16930230 11.62591720 4.84256235
18.71656170 9.97482640 6.93049245
19.15075020 14.28421760 4.99038705
20.68433370 15.27532680 6.87161715
11.84803590 9.51920840 6.07023210
10.35984600 9.22915540 8.53694565
14.48734890 11.05560260 5.61739485
17.70666210 7.38714560 6.76462965
18.04513020 7.72221160 9.70077030
18.17985900 5.17442160 4.92530400
6.08574930 9.96228440 5.76526365
6.67078380 11.55943480 5.25551850
7.67160660 10.86288720 2.33630580
7.85075220 7.48763200 5.13290010
8.95373190 7.56644020 3.74707425
7.20484050 7.59332200 3.48272775
3.29353440 9.23130980 2.64787770
3.62861700 8.74997060 4.34192625
4.78355640 8.33082020 3.05027565
5.23112280 11.68220360 1.60649880
3.13772370 11.71039660 4.45248480
11.26699170 11.18759500 4.03259970
10.77505230 11.95262800 6.30400845
14.26820910 8.29637560 6.31712670
13.59191190 9.35384660 4.06495920
10.30071720 7.47015740 6.63178020
12.43795470 7.76333960 7.82673840
9.39967350 9.51283120 8.36146335
10.88708580 9.78460720 9.19265610
15.03200970 11.51082600 4.80877950
14.69514030 11.50419220 6.69526980
19.19974740 12.81162220 8.42030235
20.18795910 12.29869020 7.05481290
18.52826880 12.56135660 4.60156440
16.26314400 11.29147180 8.25875430
15.61371780 10.97250620 6.67780275
15.93646770 12.74493480 7.08798180
17.85888990 16.51091200 6.86334885
17.92372800 15.62342580 8.40862335
16.93487910 15.01211620 7.07265840
19.39761720 15.04542740 4.43785635
20.73169620 16.02602880 7.53068985
19.44172440 8.35782300 5.07311685
20.25317220 8.03668940 7.34442795
15.89202960 5.79670200 5.97362625
16.88584620 7.28707180 4.27428285
15.87653850 8.32440400 8.46951180
16.47786630 5.95269340 8.57218680
18.23533320 8.67305820 9.92196780
18.84150720 7.12733640 9.89085600
18.93810390 5.39641000 4.25981445
18.47918190 4.42423080 5.55586800
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2387
Maximum index for augmentation-charges 1433 (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) : 0.1445121E+04 (-0.4419830E+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 = 14881.11590628
-Hartree energ DENC = -20406.84118460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18882859
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01199495
eigenvalues EBANDS = -1099.18052871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.12097881 eV
energy without entropy = 1445.13297376 energy(sigma->0) = 1445.12497713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1213721E+04 (-0.1141556E+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 = 14881.11590628
-Hartree energ DENC = -20406.84118460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18882859
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05053093
eigenvalues EBANDS = -2312.96451985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.39951354 eV
energy without entropy = 231.34898261 energy(sigma->0) = 231.38266990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5903715E+03 (-0.5866651E+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 = 14881.11590628
-Hartree energ DENC = -20406.84118460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18882859
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2903.29707604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.97197777 eV
energy without entropy = -358.98357358 energy(sigma->0) = -358.97584304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6984754E+02 (-0.6954353E+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 = 14881.11590628
-Hartree energ DENC = -20406.84118460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18882859
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159965
eigenvalues EBANDS = -2973.14461644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.81951433 eV
energy without entropy = -428.83111398 energy(sigma->0) = -428.82338088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1578584E+01 (-0.1575652E+01)
number of electron 183.9999954 magnetization
augmentation part 8.2388325 magnetization
Broyden mixing:
rms(total) = 0.42336E+01 rms(broyden)= 0.42311E+01
rms(prec ) = 0.43935E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -20406.84118460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.18882859
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160275
eigenvalues EBANDS = -2974.72320359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.39809839 eV
energy without entropy = -430.40970113 energy(sigma->0) = -430.40196597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4532029E+02 (-0.1486119E+02)
number of electron 183.9999955 magnetization
augmentation part 6.3280435 magnetization
Broyden mixing:
rms(total) = 0.20567E+01 rms(broyden)= 0.20559E+01
rms(prec ) = 0.20945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
1.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -20833.27338370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10902152
PAW double counting = 10071.84015344 -9926.27375390
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2522.84904981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.07780477 eV
energy without entropy = -385.08940058 energy(sigma->0) = -385.08167004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3374582E+01 (-0.1219773E+01)
number of electron 183.9999955 magnetization
augmentation part 6.0605474 magnetization
Broyden mixing:
rms(total) = 0.10362E+01 rms(broyden)= 0.10360E+01
rms(prec ) = 0.10612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -20971.34685400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.91563722
PAW double counting = 14841.88476736 -14696.98025420
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2388.54572687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.70322281 eV
energy without entropy = -381.71481862 energy(sigma->0) = -381.70708808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1426527E+01 (-0.1955800E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1459581 magnetization
Broyden mixing:
rms(total) = 0.41755E+00 rms(broyden)= 0.41752E+00
rms(prec ) = 0.43621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
2.2928 1.0845 1.0845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21046.64838156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.91045201
PAW double counting = 17095.70168380 -16951.02456043
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2315.58509723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.27669573 eV
energy without entropy = -380.28829154 energy(sigma->0) = -380.28056100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5610763E+00 (-0.5501460E-01)
number of electron 183.9999956 magnetization
augmentation part 6.1147488 magnetization
Broyden mixing:
rms(total) = 0.88479E-01 rms(broyden)= 0.88425E-01
rms(prec ) = 0.10940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
2.2840 1.0495 1.0495 1.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21131.23593737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.03413661
PAW double counting = 18744.97526086 -18600.58524119
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2234.27304605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.71561945 eV
energy without entropy = -379.72721526 energy(sigma->0) = -379.71948472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5735969E-01 (-0.1013385E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1034759 magnetization
Broyden mixing:
rms(total) = 0.64936E-01 rms(broyden)= 0.64918E-01
rms(prec ) = 0.81803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
2.1707 0.9187 1.1409 1.1409 1.6910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21154.63608571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56252595
PAW double counting = 18789.12700929 -18644.67834607
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2211.40257091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.65825976 eV
energy without entropy = -379.66985557 energy(sigma->0) = -379.66212503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3251017E-01 (-0.2198059E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1085392 magnetization
Broyden mixing:
rms(total) = 0.33422E-01 rms(broyden)= 0.33415E-01
rms(prec ) = 0.50620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
2.3655 2.3655 1.0103 1.0103 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21174.15924398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84010998
PAW double counting = 18771.74976583 -18627.21910060
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2192.20648850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.62574959 eV
energy without entropy = -379.63734540 energy(sigma->0) = -379.62961486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1956143E-01 (-0.1536700E-02)
number of electron 183.9999956 magnetization
augmentation part 6.1045288 magnetization
Broyden mixing:
rms(total) = 0.20961E-01 rms(broyden)= 0.20957E-01
rms(prec ) = 0.33775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5690
3.0962 2.5073 0.9508 1.1417 1.1417 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21196.74145247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24261057
PAW double counting = 18776.97648175 -18632.40669313
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2170.04634257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.60618817 eV
energy without entropy = -379.61778398 energy(sigma->0) = -379.61005344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6008670E-03 (-0.1921731E-02)
number of electron 183.9999956 magnetization
augmentation part 6.0999039 magnetization
Broyden mixing:
rms(total) = 0.14627E-01 rms(broyden)= 0.14620E-01
rms(prec ) = 0.21900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
3.2929 2.4812 1.2814 1.2814 1.0483 1.0483 0.9160 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21216.29960970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49326398
PAW double counting = 18755.47963882 -18610.88176452
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2150.76632357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.60558730 eV
energy without entropy = -379.61718311 energy(sigma->0) = -379.60945257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1199798E-01 (-0.7838792E-03)
number of electron 183.9999956 magnetization
augmentation part 6.0992663 magnetization
Broyden mixing:
rms(total) = 0.12714E-01 rms(broyden)= 0.12705E-01
rms(prec ) = 0.17162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
3.6369 2.4615 1.5453 1.1492 1.1492 0.9735 0.9735 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21225.33959815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55046160
PAW double counting = 18744.25044721 -18599.64782901
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2141.80027461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61758528 eV
energy without entropy = -379.62918109 energy(sigma->0) = -379.62145055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1036778E-01 (-0.2930072E-03)
number of electron 183.9999956 magnetization
augmentation part 6.0991488 magnetization
Broyden mixing:
rms(total) = 0.57857E-02 rms(broyden)= 0.57819E-02
rms(prec ) = 0.93275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
5.4334 2.6042 2.3925 1.0806 1.0806 1.0823 1.0823 1.0181 1.0181 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21233.24105713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60409132
PAW double counting = 18738.26013529 -18593.65484453
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2133.96548571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.62795306 eV
energy without entropy = -379.63954887 energy(sigma->0) = -379.63181833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9558233E-02 (-0.1851686E-03)
number of electron 183.9999956 magnetization
augmentation part 6.0996404 magnetization
Broyden mixing:
rms(total) = 0.60994E-02 rms(broyden)= 0.60977E-02
rms(prec ) = 0.73396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7861
5.8443 2.7994 2.4030 1.1275 1.1275 1.1068 1.1068 1.1804 1.1804 0.9483
0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21240.07683526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62579873
PAW double counting = 18730.20186836 -18585.59199446
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2127.16555635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.63751129 eV
energy without entropy = -379.64910711 energy(sigma->0) = -379.64137656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7844197E-02 (-0.1589460E-03)
number of electron 183.9999956 magnetization
augmentation part 6.0998613 magnetization
Broyden mixing:
rms(total) = 0.48257E-02 rms(broyden)= 0.48219E-02
rms(prec ) = 0.56489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
6.0271 2.8989 2.4172 1.1642 1.1642 1.1086 1.1086 1.1731 1.1731 1.0034
0.6812 0.6812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21241.59908961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62134034
PAW double counting = 18732.26442452 -18587.65520785
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2125.64603058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.64535549 eV
energy without entropy = -379.65695130 energy(sigma->0) = -379.64922076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4557936E-02 (-0.2468287E-04)
number of electron 183.9999956 magnetization
augmentation part 6.0989965 magnetization
Broyden mixing:
rms(total) = 0.44078E-02 rms(broyden)= 0.44071E-02
rms(prec ) = 0.50092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
6.5229 3.2454 2.4008 2.1900 0.9747 0.9747 1.1772 1.1772 1.0421 1.0421
0.8963 0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21242.29574048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62165064
PAW double counting = 18737.01639846 -18592.40902920
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2124.95240054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.64991343 eV
energy without entropy = -379.66150924 energy(sigma->0) = -379.65377870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6901825E-02 (-0.5410256E-04)
number of electron 183.9999956 magnetization
augmentation part 6.0987984 magnetization
Broyden mixing:
rms(total) = 0.22406E-02 rms(broyden)= 0.22403E-02
rms(prec ) = 0.25869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
7.2819 3.6769 2.4264 2.4264 1.0409 1.0409 1.0568 1.0568 1.1518 1.1518
0.9390 0.9390 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.28674753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61416122
PAW double counting = 18743.08628775 -18598.47838284
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.96134155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.65681525 eV
energy without entropy = -379.66841106 energy(sigma->0) = -379.66068052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2275374E-02 (-0.1864218E-04)
number of electron 183.9999956 magnetization
augmentation part 6.0990839 magnetization
Broyden mixing:
rms(total) = 0.10997E-02 rms(broyden)= 0.10979E-02
rms(prec ) = 0.13741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8566
7.7195 3.9220 2.4225 2.4225 1.0464 1.0464 1.2338 1.2338 1.1239 1.1239
0.9191 0.9191 0.9388 0.9388 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.53325719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60779588
PAW double counting = 18743.08166790 -18598.47281408
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.71169082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.65909063 eV
energy without entropy = -379.67068644 energy(sigma->0) = -379.66295590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1135047E-02 (-0.4028541E-05)
number of electron 183.9999956 magnetization
augmentation part 6.0991630 magnetization
Broyden mixing:
rms(total) = 0.68651E-03 rms(broyden)= 0.68607E-03
rms(prec ) = 0.90041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8750
8.0218 4.3828 2.5399 2.5399 1.0301 1.0301 1.3155 1.3155 1.0898 1.0898
1.1076 1.1076 0.9576 0.8814 0.7951 0.7951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.57938926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60467369
PAW double counting = 18742.72291979 -18598.11389792
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.66373967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66022567 eV
energy without entropy = -379.67182149 energy(sigma->0) = -379.66409094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7954839E-03 (-0.2713844E-05)
number of electron 183.9999956 magnetization
augmentation part 6.0990770 magnetization
Broyden mixing:
rms(total) = 0.50206E-03 rms(broyden)= 0.50196E-03
rms(prec ) = 0.64193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
8.2041 5.0364 2.7694 2.6309 1.9977 1.0397 1.0397 1.1297 1.1297 1.0957
1.0957 1.1088 1.1088 0.8983 0.8983 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.63915746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60406557
PAW double counting = 18742.82164940 -18598.21269608
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.60409027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66102116 eV
energy without entropy = -379.67261697 energy(sigma->0) = -379.66488643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6131628E-03 (-0.2927644E-05)
number of electron 183.9999956 magnetization
augmentation part 6.0990243 magnetization
Broyden mixing:
rms(total) = 0.29830E-03 rms(broyden)= 0.29814E-03
rms(prec ) = 0.37169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9349
8.2533 5.4819 2.9963 2.5674 2.2475 1.0330 1.0330 1.0947 1.0947 1.2056
1.2056 1.0624 1.0624 0.9965 0.9965 0.8165 0.8407 0.8407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.69104478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60414185
PAW double counting = 18742.13649231 -18597.52763811
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.55279329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66163432 eV
energy without entropy = -379.67323013 energy(sigma->0) = -379.66549959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1379998E-03 (-0.2792142E-06)
number of electron 183.9999956 magnetization
augmentation part 6.0990213 magnetization
Broyden mixing:
rms(total) = 0.20526E-03 rms(broyden)= 0.20523E-03
rms(prec ) = 0.26204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9437
8.3966 5.6156 3.0969 2.5812 2.1335 1.0355 1.0355 1.5014 1.5014 1.1745
1.1745 1.1330 1.1330 0.8728 0.8728 0.9648 0.9259 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.71077168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60412736
PAW double counting = 18741.92461097 -18597.31582929
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.53311738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66177232 eV
energy without entropy = -379.67336813 energy(sigma->0) = -379.66563759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1222355E-03 (-0.4273205E-06)
number of electron 183.9999956 magnetization
augmentation part 6.0990324 magnetization
Broyden mixing:
rms(total) = 0.16957E-03 rms(broyden)= 0.16946E-03
rms(prec ) = 0.19814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9525
8.5063 5.8487 3.4368 2.6508 2.3492 1.9153 1.0303 1.0303 1.1095 1.1095
1.2701 1.1615 1.1615 1.0473 1.0473 0.8585 0.8585 0.9421 0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.73305549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60399223
PAW double counting = 18741.62155337 -18597.01278123
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.51081112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66189456 eV
energy without entropy = -379.67349037 energy(sigma->0) = -379.66575983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4832876E-04 (-0.1612140E-06)
number of electron 183.9999956 magnetization
augmentation part 6.0990404 magnetization
Broyden mixing:
rms(total) = 0.14873E-03 rms(broyden)= 0.14871E-03
rms(prec ) = 0.16504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9685
8.6181 6.0420 3.9377 2.6373 2.5040 1.8638 1.0343 1.0343 1.2003 1.2003
1.2889 1.2889 1.1166 1.1166 1.1614 0.8688 0.8688 0.9740 0.8516 0.8651
0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.74955117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60403833
PAW double counting = 18741.48079985 -18596.87200947
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.49442811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66194289 eV
energy without entropy = -379.67353870 energy(sigma->0) = -379.66580816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2518897E-04 (-0.1324670E-06)
number of electron 183.9999956 magnetization
augmentation part 6.0990541 magnetization
Broyden mixing:
rms(total) = 0.92169E-04 rms(broyden)= 0.92091E-04
rms(prec ) = 0.10305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9747
8.7271 6.3328 4.2580 2.5924 2.5924 2.1855 1.0315 1.0315 1.1288 1.1288
1.1065 1.1065 1.2770 1.2770 1.1038 1.1038 0.8581 0.8581 0.9951 0.9951
0.8764 0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.76022647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60416542
PAW double counting = 18741.50670928 -18596.89788426
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.48393973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66196807 eV
energy without entropy = -379.67356389 energy(sigma->0) = -379.66583334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1171285E-04 (-0.5801453E-07)
number of electron 183.9999956 magnetization
augmentation part 6.0990436 magnetization
Broyden mixing:
rms(total) = 0.68880E-04 rms(broyden)= 0.68860E-04
rms(prec ) = 0.76643E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
8.8059 6.5392 4.4648 2.6633 2.6633 2.1389 1.1731 1.1731 1.0391 1.0391
1.3615 1.3615 1.1600 1.1600 1.1454 1.1454 0.8656 0.8656 0.9742 0.9742
0.8487 0.8487 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.76700764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60429055
PAW double counting = 18741.61313084 -18597.00432524
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.47727598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66197979 eV
energy without entropy = -379.67357560 energy(sigma->0) = -379.66584506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7264691E-05 (-0.3499371E-07)
number of electron 183.9999956 magnetization
augmentation part 6.0990436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14881.11590628
-Hartree energ DENC = -21243.76664286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60426705
PAW double counting = 18741.68804768 -18597.07925034
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.47761627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.66198705 eV
energy without entropy = -379.67358286 energy(sigma->0) = -379.66585232
--------------------------------------------------------------------------------------------------------
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 -57.5714 2 -57.3522 3 -57.9402 4 -57.5438 5 -57.3268
6 -57.9861 7 -92.8984 8 -93.5185 9 -93.1359 10 -93.0085
11 -92.7314 12 -93.3174 13 -93.3766 14 -93.2399 15 -92.5686
16 -93.1154 17 -79.2838 18 -79.4959 19 -80.4015 20 -80.2029
21 -79.2849 22 -79.8276 23 -80.6479 24 -80.3137 25 -71.9723
26 -72.3605 27 -71.6452 28 -72.1207 29 -72.6764 30 -72.2903
31 -41.6934 32 -41.5728 33 -43.2673 34 -41.2386 35 -41.1792
36 -41.3354 37 -41.6884 38 -41.7218 39 -41.6498 40 -44.8464
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51 -42.3722 52 -41.5564 53 -41.4485 54 -42.8513 55 -40.9913
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66 -39.2403 67 -40.2744 68 -39.8163 69 -43.5831 70 -43.4288
71 -42.8590 72 -42.9649
E-fermi : -4.0188 XC(G=0): -1.0258 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -24.4852 2.00000
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125 1.0578 -0.00000
126 1.0761 -0.00000
127 1.0900 -0.00000
128 1.1165 -0.00000
129 1.1479 -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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.002 -0.005 -0.013 0.006
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
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0.004 0.006 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
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0.088 -0.069 1.589 -0.000 -0.009 0.138 -0.003 0.005
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0.029 -0.016 -0.003 0.131 -0.003 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.003 0.124 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 4980.20089 4275.36879 5625.53373 677.85323 -423.18619 1356.27283
Hartree 6925.56329 6435.81322 7882.38588 587.64623 -359.99406 1267.65164
E(xc) -722.65822 -723.18309 -723.01111 0.42942 -0.44095 0.18250
Local -13894.49748-12701.03419-15480.08224 -1259.98946 759.94231 -2620.43626
n-local -62.99228 -61.15924 -60.54152 -2.57191 1.50332 -1.21294
augment 10.72247 9.93717 9.97073 -0.20738 1.33115 -0.16442
Kinetic 2744.77419 2734.70691 2720.01805 -3.99813 26.63573 4.47344
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1243986 -16.7876874 -12.9637417 -0.8380043 5.7913031 6.7667866
in kB -1.0902636 -2.9885391 -2.3078014 -0.1491813 1.0309661 1.2046213
external PRESSURE = -2.1288681 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.478E+02 -.619E+02 -.334E+02 -.341E-12 0.455E-12 -.782E-13 -.477E+02 0.618E+02 0.334E+02 0.670E-03 -.127E-02 -.978E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.44511 10.53659 4.89326 -0.431826 0.142402 -0.045294
7.99952 7.93482 4.14408 0.025079 0.015576 0.014779
4.08905 9.11513 3.40565 0.119018 -0.061972 -0.008607
19.22941 12.83605 7.30770 0.539244 -1.793330 -0.050312
16.32150 11.62874 7.17606 2.435271 1.870123 2.881118
17.87394 15.51633 7.31440 -0.440502 0.437467 0.175145
8.03351 9.78426 4.25233 0.316053 0.242133 -0.041688
5.04527 10.71164 3.67389 -0.269920 0.011242 -0.096296
10.80064 10.76762 5.41692 -0.723397 -0.485096 -0.676239
13.53025 9.43616 5.51638 1.155484 2.109473 0.408939
11.22871 8.44508 7.30759 0.004167 -0.463711 -0.918576
18.11574 11.47941 6.53817 -0.638023 0.293003 -0.396277
19.24168 14.53819 6.62143 0.282987 -0.968465 0.492762
19.07779 8.40916 6.54776 -0.057338 0.841608 -1.053539
17.19844 6.42787 5.51605 -2.362922 -0.574249 -2.284330
16.97984 7.37452 8.40975 0.079565 -1.309736 -0.825604
8.45009 10.49621 2.81902 -0.372871 0.027711 -0.258473
9.21127 10.16272 5.32597 1.620239 0.570154 0.562484
5.77318 11.21434 2.24656 0.296978 -0.261997 0.457701
3.97339 11.93517 4.05955 1.003195 0.197083 -0.408347
18.16930 11.62592 4.84256 0.573009 1.564119 0.778192
18.71656 9.97483 6.93049 -0.144114 0.445363 0.129159
19.15075 14.28422 4.99039 -0.110776 0.252688 -0.671649
20.68433 15.27533 6.87162 0.797125 1.601932 1.011224
11.84804 9.51921 6.07023 0.785933 0.269513 -0.303428
10.35985 9.22916 8.53695 -0.191805 -0.360378 0.033229
14.48735 11.05560 5.61739 -2.985761 -0.756045 0.688425
17.70666 7.38715 6.76463 0.799948 1.354293 2.742859
18.04513 7.72221 9.70077 -0.212850 -0.636402 -0.256681
18.17986 5.17442 4.92530 1.171913 -0.640805 -0.378213
6.08575 9.96228 5.76526 0.008992 0.017994 -0.012115
6.67078 11.55943 5.25552 0.061420 -0.144032 -0.044884
7.67161 10.86289 2.33631 0.237702 -0.066215 0.080520
7.85075 7.48763 5.13290 -0.033795 -0.090075 0.127454
8.95373 7.56644 3.74707 0.078573 -0.021797 -0.040569
7.20484 7.59332 3.48273 -0.267499 -0.216342 -0.228143
3.29353 9.23131 2.64788 0.103364 -0.003076 0.102881
3.62862 8.74997 4.34193 0.042208 0.044271 -0.121943
4.78356 8.33082 3.05028 -0.153655 0.065607 0.045037
5.23112 11.68220 1.60650 -0.299191 0.238835 -0.314799
3.13772 11.71040 4.45248 -0.853284 -0.266393 0.406611
11.26699 11.18759 4.03260 -0.087896 -0.205564 0.464787
10.77505 11.95263 6.30401 -0.094747 0.089983 0.146906
14.26821 8.29638 6.31713 -0.673153 0.881828 -0.593523
13.59191 9.35385 4.06496 -0.029828 -0.629227 -0.639416
10.30072 7.47016 6.63178 0.085452 0.094422 0.263130
12.43795 7.76334 7.82674 0.017602 -0.098631 0.251547
9.39967 9.51283 8.36146 0.098546 0.197284 0.266929
10.88709 9.78461 9.19266 -0.218735 0.402168 0.350190
15.03201 11.51083 4.80878 -1.082516 -0.885207 1.684775
14.69514 11.50419 6.69527 -2.637304 -0.391819 -4.423006
19.19975 12.81162 8.42030 -0.209849 0.064248 -0.362752
20.18796 12.29869 7.05481 -0.106138 0.670888 0.148478
18.52827 12.56136 4.60156 -0.603129 -1.593968 0.347676
16.26314 11.29147 8.25875 0.361841 0.701952 -0.559604
15.61372 10.97251 6.67780 2.437890 -1.214987 -0.106177
15.93647 12.74493 7.08798 0.788152 -1.884198 0.264973
17.85889 16.51091 6.86335 -0.175689 0.332099 -0.020721
17.92373 15.62343 8.40862 0.050766 -0.007610 -0.038191
16.93488 15.01212 7.07266 -0.303112 0.008433 -0.015106
19.39762 15.04543 4.43786 -0.024694 -0.130187 -0.117913
20.73170 16.02603 7.53069 -0.075604 -1.069331 -0.931533
19.44172 8.35782 5.07312 -0.045059 -0.118965 0.378105
20.25317 8.03669 7.34443 0.229644 -0.143877 0.322894
15.89203 5.79670 5.97363 0.382182 0.102241 -0.042041
16.88585 7.28707 4.27428 0.256370 -0.374233 0.555659
15.87654 8.32440 8.46951 -0.356773 0.449966 0.089372
16.47787 5.95269 8.57219 0.098028 0.398597 0.033001
18.23533 8.67306 9.92197 0.275481 0.989331 0.322570
18.84151 7.12734 9.89086 0.166314 -0.106469 0.083538
18.93810 5.39641 4.25981 -0.451692 -0.144482 0.368552
18.47918 4.42423 5.55587 -0.060289 0.122841 -0.195609
-----------------------------------------------------------------------------------
total drift: 0.040063 -0.016693 0.009412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.6619870520 eV
energy without entropy= -379.6735828627 energy(sigma->0) = -379.66585232
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.674 1.518 0.018 2.209
3 0.671 1.496 0.017 2.183
4 0.672 1.477 0.013 2.162
5 0.681 1.474 0.016 2.171
6 0.675 1.529 0.017 2.221
7 0.671 0.976 0.345 1.992
8 0.671 0.951 0.313 1.936
9 0.673 0.931 0.240 1.845
10 0.672 0.911 0.191 1.774
11 0.682 0.996 0.246 1.923
12 0.658 0.907 0.299 1.865
13 0.678 1.006 0.354 2.039
14 0.675 0.968 0.275 1.918
15 0.681 1.015 0.276 1.972
16 0.681 0.977 0.229 1.887
17 1.245 2.944 0.010 4.200
18 1.236 2.958 0.005 4.198
19 1.241 2.959 0.010 4.210
20 1.244 2.956 0.011 4.210
21 1.250 2.896 0.009 4.155
22 1.233 2.968 0.004 4.204
23 1.243 2.958 0.010 4.212
24 1.245 2.939 0.010 4.194
25 0.973 2.182 0.006 3.161
26 0.960 2.257 0.014 3.231
27 0.965 2.121 0.010 3.096
28 0.978 2.226 0.007 3.210
29 0.965 2.255 0.015 3.234
30 0.968 2.228 0.014 3.210
31 0.159 0.002 0.000 0.161
32 0.157 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.164
36 0.165 0.002 0.000 0.167
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.157 0.006 0.000 0.163
41 0.161 0.006 0.000 0.168
42 0.147 0.001 0.000 0.148
43 0.153 0.001 0.000 0.154
44 0.141 0.001 0.000 0.141
45 0.155 0.001 0.000 0.156
46 0.150 0.001 0.000 0.151
47 0.153 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.163 0.004 0.000 0.167
50 0.144 0.003 0.000 0.147
51 0.128 0.003 0.000 0.132
52 0.157 0.002 0.000 0.159
53 0.155 0.002 0.000 0.157
54 0.136 0.005 0.000 0.141
55 0.155 0.002 0.000 0.157
56 0.162 0.005 0.000 0.167
57 0.148 0.002 0.000 0.149
58 0.163 0.002 0.000 0.165
59 0.161 0.002 0.000 0.163
60 0.162 0.002 0.000 0.165
61 0.154 0.006 0.000 0.160
62 0.146 0.005 0.000 0.151
63 0.149 0.001 0.000 0.150
64 0.155 0.001 0.000 0.155
65 0.149 0.001 0.000 0.150
66 0.147 0.001 0.000 0.147
67 0.155 0.001 0.000 0.156
68 0.149 0.001 0.000 0.150
69 0.167 0.004 0.000 0.171
70 0.162 0.004 0.000 0.166
71 0.157 0.004 0.000 0.161
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.02 55.58 3.00 91.61
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 641.784
User time (sec): 572.861
System time (sec): 68.922
Elapsed time (sec): 643.415
Maximum memory used (kb): 1292460.
Average memory used (kb): N/A
Minor page faults: 369490
Major page faults: 0
Voluntary context switches: 12729