./iterations/neb0_image05_iter14_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
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 00:56:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.366 0.566 0.413- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.361 0.454 0.558- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.458 0.496 0.393- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.625 0.627 0.350- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.593 0.532 0.503- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.638 0.732 0.504- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.342 0.539 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.427 0.576 0.408- 20 1.67 19 1.69 1 1.86 3 1.87
9 0.237 0.542 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.195 0.456 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.218 0.396 0.517- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.583 0.564 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.619 0.715 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.576 0.439 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.545 0.305 0.314- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.643 0.336 0.316- 68 1.49 67 1.49 29 1.72 28 1.75
17 0.356 0.596 0.599- 33 0.98 7 1.66
18 0.287 0.538 0.516- 9 1.64 7 1.65
19 0.440 0.612 0.507- 40 0.97 8 1.69
20 0.440 0.629 0.325- 41 0.98 8 1.67
21 0.533 0.602 0.383- 54 0.99 12 1.67
22 0.583 0.500 0.321- 12 1.64 14 1.64
23 0.565 0.730 0.376- 61 0.97 13 1.68
24 0.647 0.765 0.317- 62 0.97 13 1.66
25 0.217 0.464 0.592- 9 1.75 10 1.75 11 1.76
26 0.212 0.418 0.406- 48 1.02 49 1.02 11 1.72
27 0.144 0.495 0.719- 50 1.02 51 1.02 10 1.73
28 0.589 0.361 0.291- 14 1.73 16 1.75 15 1.77
29 0.685 0.382 0.265- 70 1.01 69 1.02 16 1.72
30 0.521 0.262 0.228- 71 1.02 72 1.02 15 1.72
31 0.356 0.530 0.360- 1 1.10
32 0.350 0.614 0.395- 1 1.11
33 0.385 0.614 0.590- 17 0.98
34 0.353 0.415 0.509- 2 1.10
35 0.346 0.440 0.622- 2 1.10
36 0.398 0.453 0.568- 2 1.10
37 0.494 0.506 0.390- 3 1.10
38 0.449 0.472 0.330- 3 1.10
39 0.452 0.460 0.448- 3 1.10
40 0.471 0.626 0.513- 19 0.97
41 0.472 0.629 0.313- 20 0.98
42 0.235 0.586 0.638- 9 1.49
43 0.208 0.570 0.486- 9 1.49
44 0.188 0.383 0.713- 10 1.49
45 0.226 0.485 0.765- 10 1.49
46 0.261 0.360 0.522- 11 1.49
47 0.180 0.352 0.543- 11 1.49
48 0.239 0.432 0.370- 26 1.02
49 0.184 0.441 0.384- 26 1.02
50 0.144 0.544 0.734- 27 1.02
51 0.116 0.481 0.686- 27 1.02
52 0.659 0.608 0.369- 4 1.10
53 0.624 0.628 0.277- 4 1.10
54 0.535 0.651 0.378- 21 0.99
55 0.625 0.506 0.506- 5 1.10
56 0.567 0.497 0.523- 5 1.10
57 0.594 0.573 0.552- 5 1.10
58 0.632 0.785 0.522- 6 1.10
59 0.673 0.721 0.514- 6 1.10
60 0.619 0.702 0.552- 6 1.10
61 0.554 0.776 0.373- 23 0.97
62 0.665 0.800 0.342- 24 0.97
63 0.529 0.437 0.219- 14 1.49
64 0.606 0.455 0.170- 14 1.49
65 0.565 0.254 0.376- 15 1.49
66 0.508 0.343 0.358- 15 1.49
67 0.653 0.342 0.414- 16 1.49
68 0.647 0.265 0.288- 16 1.49
69 0.698 0.423 0.295- 29 1.02
70 0.687 0.385 0.198- 29 1.01
71 0.499 0.285 0.187- 30 1.02
72 0.539 0.226 0.194- 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)
0.365833210 0.565903120 0.412524900
0.361328850 0.454055230 0.557883710
0.458002070 0.495566800 0.393470970
0.625279070 0.626843860 0.350458910
0.593073820 0.532298720 0.502918750
0.637619500 0.732270030 0.504233500
0.342431900 0.539317260 0.523048880
0.427486890 0.576459970 0.407968910
0.237022370 0.542080120 0.557388160
0.194901220 0.455642000 0.699025400
0.217918960 0.396228030 0.516513870
0.582622620 0.564316850 0.387960500
0.619474770 0.715224480 0.387049870
0.576335030 0.439329540 0.247839090
0.545199450 0.304968510 0.314386410
0.643420590 0.335941700 0.316166250
0.355576000 0.596024020 0.599256700
0.287483760 0.537571140 0.516115960
0.440125350 0.611922890 0.506930370
0.439801060 0.628761480 0.325087680
0.533004380 0.601528910 0.382603880
0.582792580 0.499789090 0.320664470
0.564612690 0.730076710 0.375535030
0.647229370 0.764554890 0.317186550
0.217360270 0.463906460 0.591576030
0.211842440 0.417538070 0.406114460
0.144458890 0.494650390 0.719244200
0.588949000 0.361343750 0.290828990
0.684541780 0.382167050 0.264959170
0.521404230 0.261998680 0.227590450
0.355735270 0.530177010 0.360194840
0.350130070 0.614254750 0.395457660
0.385429060 0.614394650 0.589507590
0.352646560 0.415467620 0.508538810
0.345618210 0.440225890 0.621577570
0.397670930 0.452829780 0.567808480
0.493939860 0.505558780 0.390347590
0.448687130 0.471688390 0.330145860
0.451997960 0.460274220 0.448342340
0.471026120 0.625760160 0.513234750
0.471752020 0.629368060 0.312969950
0.235307050 0.586228560 0.637650710
0.208139840 0.570179230 0.485773390
0.188196820 0.382594410 0.713312700
0.226421300 0.484834500 0.765056820
0.261184420 0.359702660 0.522331400
0.180328490 0.351622850 0.543113240
0.238823170 0.432114500 0.370056570
0.183808900 0.440861160 0.383919720
0.143687400 0.544265950 0.734196890
0.116419010 0.480912550 0.685639190
0.658574950 0.608457100 0.369235290
0.624357550 0.627539660 0.276828630
0.535316150 0.650770450 0.378041830
0.625152840 0.505759060 0.505582910
0.566912620 0.496810800 0.523108510
0.593957990 0.572849000 0.552446760
0.632361120 0.785038460 0.522387340
0.673210750 0.720874060 0.513595660
0.618641340 0.701731230 0.551994710
0.554148860 0.775913590 0.372599460
0.665131280 0.800283420 0.342231180
0.528708130 0.437449540 0.219124450
0.605616400 0.455460740 0.170431630
0.565222370 0.254221760 0.375610350
0.508399550 0.343048210 0.357743860
0.652723870 0.342050750 0.413692830
0.647239190 0.264511040 0.288049630
0.697757840 0.422962390 0.295370410
0.687478040 0.385084760 0.197681010
0.499165610 0.285103800 0.186525580
0.538764150 0.226421040 0.193561520
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)
0.36583321 0.56590312 0.41252490
0.36132885 0.45405523 0.55788371
0.45800207 0.49556680 0.39347097
0.62527907 0.62684386 0.35045891
0.59307382 0.53229872 0.50291875
0.63761950 0.73227003 0.50423350
0.34243190 0.53931726 0.52304888
0.42748689 0.57645997 0.40796891
0.23702237 0.54208012 0.55738816
0.19490122 0.45564200 0.69902540
0.21791896 0.39622803 0.51651387
0.58262262 0.56431685 0.38796050
0.61947477 0.71522448 0.38704987
0.57633503 0.43932954 0.24783909
0.54519945 0.30496851 0.31438641
0.64342059 0.33594170 0.31616625
0.35557600 0.59602402 0.59925670
0.28748376 0.53757114 0.51611596
0.44012535 0.61192289 0.50693037
0.43980106 0.62876148 0.32508768
0.53300438 0.60152891 0.38260388
0.58279258 0.49978909 0.32066447
0.56461269 0.73007671 0.37553503
0.64722937 0.76455489 0.31718655
0.21736027 0.46390646 0.59157603
0.21184244 0.41753807 0.40611446
0.14445889 0.49465039 0.71924420
0.58894900 0.36134375 0.29082899
0.68454178 0.38216705 0.26495917
0.52140423 0.26199868 0.22759045
0.35573527 0.53017701 0.36019484
0.35013007 0.61425475 0.39545766
0.38542906 0.61439465 0.58950759
0.35264656 0.41546762 0.50853881
0.34561821 0.44022589 0.62157757
0.39767093 0.45282978 0.56780848
0.49393986 0.50555878 0.39034759
0.44868713 0.47168839 0.33014586
0.45199796 0.46027422 0.44834234
0.47102612 0.62576016 0.51323475
0.47175202 0.62936806 0.31296995
0.23530705 0.58622856 0.63765071
0.20813984 0.57017923 0.48577339
0.18819682 0.38259441 0.71331270
0.22642130 0.48483450 0.76505682
0.26118442 0.35970266 0.52233140
0.18032849 0.35162285 0.54311324
0.23882317 0.43211450 0.37005657
0.18380890 0.44086116 0.38391972
0.14368740 0.54426595 0.73419689
0.11641901 0.48091255 0.68563919
0.65857495 0.60845710 0.36923529
0.62435755 0.62753966 0.27682863
0.53531615 0.65077045 0.37804183
0.62515284 0.50575906 0.50558291
0.56691262 0.49681080 0.52310851
0.59395799 0.57284900 0.55244676
0.63236112 0.78503846 0.52238734
0.67321075 0.72087406 0.51359566
0.61864134 0.70173123 0.55199471
0.55414886 0.77591359 0.37259946
0.66513128 0.80028342 0.34223118
0.52870813 0.43744954 0.21912445
0.60561640 0.45546074 0.17043163
0.56522237 0.25422176 0.37561035
0.50839955 0.34304821 0.35774386
0.65272387 0.34205075 0.41369283
0.64723919 0.26451104 0.28804963
0.69775784 0.42296239 0.29537041
0.68747804 0.38508476 0.19768101
0.49916561 0.28510380 0.18652558
0.53876415 0.22642104 0.19356152
position of ions in cartesian coordinates (Angst):
10.97499630 11.31806240 6.18787350
10.83986550 9.08110460 8.36825565
13.74006210 9.91133600 5.90206455
18.75837210 12.53687720 5.25688365
17.79221460 10.64597440 7.54378125
19.12858500 14.64540060 7.56350250
10.27295700 10.78634520 7.84573320
12.82460670 11.52919940 6.11953365
7.11067110 10.84160240 8.36082240
5.84703660 9.11284000 10.48538100
6.53756880 7.92456060 7.74770805
17.47867860 11.28633700 5.81940750
18.58424310 14.30448960 5.80574805
17.29005090 8.78659080 3.71758635
16.35598350 6.09937020 4.71579615
19.30261770 6.71883400 4.74249375
10.66728000 11.92048040 8.98885050
8.62451280 10.75142280 7.74173940
13.20376050 12.23845780 7.60395555
13.19403180 12.57522960 4.87631520
15.99013140 12.03057820 5.73905820
17.48377740 9.99578180 4.80996705
16.93838070 14.60153420 5.63302545
19.41688110 15.29109780 4.75779825
6.52080810 9.27812920 8.87364045
6.35527320 8.35076140 6.09171690
4.33376670 9.89300780 10.78866300
17.66847000 7.22687500 4.36243485
20.53625340 7.64334100 3.97438755
15.64212690 5.23997360 3.41385675
10.67205810 10.60354020 5.40292260
10.50390210 12.28509500 5.93186490
11.56287180 12.28789300 8.84261385
10.57939680 8.30935240 7.62808215
10.36854630 8.80451780 9.32366355
11.93012790 9.05659560 8.51712720
14.81819580 10.11117560 5.85521385
13.46061390 9.43376780 4.95218790
13.55993880 9.20548440 6.72513510
14.13078360 12.51520320 7.69852125
14.15256060 12.58736120 4.69454925
7.05921150 11.72457120 9.56476065
6.24419520 11.40358460 7.28660085
5.64590460 7.65188820 10.69969050
6.79263900 9.69669000 11.47585230
7.83553260 7.19405320 7.83497100
5.40985470 7.03245700 8.14669860
7.16469510 8.64229000 5.55084855
5.51426700 8.81722320 5.75879580
4.31062200 10.88531900 11.01295335
3.49257030 9.61825100 10.28458785
19.75724850 12.16914200 5.53852935
18.73072650 12.55079320 4.15242945
16.05948450 13.01540900 5.67062745
18.75458520 10.11518120 7.58374365
17.00737860 9.93621600 7.84662765
17.81873970 11.45698000 8.28670140
18.97083360 15.70076920 7.83581010
20.19632250 14.41748120 7.70393490
18.55924020 14.03462460 8.27992065
16.62446580 15.51827180 5.58899190
19.95393840 16.00566840 5.13346770
15.86124390 8.74899080 3.28686675
18.16849200 9.10921480 2.55647445
16.95667110 5.08443520 5.63415525
15.25198650 6.86096420 5.36615790
19.58171610 6.84101500 6.20539245
19.41717570 5.29022080 4.32074445
20.93273520 8.45924780 4.43055615
20.62434120 7.70169520 2.96521515
14.97496830 5.70207600 2.79788370
16.16292450 4.52842080 2.90342280
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2391
Maximum index for augmentation-charges 4251 (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 : 322
total energy-change (2. order) : 0.1512037E+04 (-0.4353764E+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 = 16142.35478683
-Hartree energ DENC = -21659.45450674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12951611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04127745
eigenvalues EBANDS = -1040.88411172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.03691412 eV
energy without entropy = 1511.99563667 energy(sigma->0) = 1512.02315497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1259108E+04 (-0.1181705E+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 = 16142.35478683
-Hartree energ DENC = -21659.45450674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12951611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04130331
eigenvalues EBANDS = -2299.99172949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.92932221 eV
energy without entropy = 252.88801890 energy(sigma->0) = 252.91555444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6095959E+03 (-0.6057867E+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 = 16142.35478683
-Hartree energ DENC = -21659.45450674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12951611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02616353
eigenvalues EBANDS = -2909.57244996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.66653804 eV
energy without entropy = -356.69270157 energy(sigma->0) = -356.67525922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7642250E+02 (-0.7609642E+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 = 16142.35478683
-Hartree energ DENC = -21659.45450674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12951611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03373531
eigenvalues EBANDS = -2986.00251852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.08903482 eV
energy without entropy = -433.12277013 energy(sigma->0) = -433.10027993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1791111E+01 (-0.1787714E+01)
number of electron 184.0000037 magnetization
augmentation part 8.2871952 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -21659.45450674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12951611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03407935
eigenvalues EBANDS = -2987.79397373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88014600 eV
energy without entropy = -434.91422535 energy(sigma->0) = -434.89150578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4579181E+02 (-0.1488990E+02)
number of electron 184.0000027 magnetization
augmentation part 6.4035776 magnetization
Broyden mixing:
rms(total) = 0.20785E+01 rms(broyden)= 0.20777E+01
rms(prec ) = 0.21162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22084.33421012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37862177
PAW double counting = 10129.57822308 -9984.08054015
entropy T*S EENTRO = 0.04405316
eigenvalues EBANDS = -2537.27097523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08833507 eV
energy without entropy = -389.13238822 energy(sigma->0) = -389.10301945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3459978E+01 (-0.1258052E+01)
number of electron 184.0000026 magnetization
augmentation part 6.1073230 magnetization
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10378E+01
rms(prec ) = 0.10634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
1.2899 1.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22224.88626047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57749776
PAW double counting = 15046.86645003 -14902.10501802
entropy T*S EENTRO = 0.05115284
eigenvalues EBANDS = -2400.72867179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62835722 eV
energy without entropy = -385.67951006 energy(sigma->0) = -385.64540817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1408047E+01 (-0.3023743E+00)
number of electron 184.0000027 magnetization
augmentation part 6.2066276 magnetization
Broyden mixing:
rms(total) = 0.42766E+00 rms(broyden)= 0.42760E+00
rms(prec ) = 0.44632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.2741 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22295.43438688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50655080
PAW double counting = 17247.71635571 -17103.16879583
entropy T*S EENTRO = 0.01645290
eigenvalues EBANDS = -2332.45297961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.22031049 eV
energy without entropy = -384.23676339 energy(sigma->0) = -384.22579479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5713786E+00 (-0.6729041E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1758504 magnetization
Broyden mixing:
rms(total) = 0.96688E-01 rms(broyden)= 0.96613E-01
rms(prec ) = 0.11661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
2.2841 1.0142 1.0142 1.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22377.79406765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71307094
PAW double counting = 18934.59206685 -18790.35907611
entropy T*S EENTRO = 0.02460407
eigenvalues EBANDS = -2253.42202242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.64893188 eV
energy without entropy = -383.67353595 energy(sigma->0) = -383.65713324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5782472E-01 (-0.1338122E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1643228 magnetization
Broyden mixing:
rms(total) = 0.70464E-01 rms(broyden)= 0.70415E-01
rms(prec ) = 0.86753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3037
2.2623 1.3578 1.0245 1.0245 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22398.97351526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26295468
PAW double counting = 19003.48405028 -18859.20522672
entropy T*S EENTRO = 0.02853984
eigenvalues EBANDS = -2232.78440242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59110716 eV
energy without entropy = -383.61964700 energy(sigma->0) = -383.60062044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2160312E-01 (-0.4081917E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1632936 magnetization
Broyden mixing:
rms(total) = 0.51816E-01 rms(broyden)= 0.51760E-01
rms(prec ) = 0.67908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
2.1269 2.1269 1.1218 1.1218 0.8422 0.6767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22411.41254416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48107233
PAW double counting = 19001.72671472 -18857.39582893
entropy T*S EENTRO = 0.02829310
eigenvalues EBANDS = -2220.59370354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56950404 eV
energy without entropy = -383.59779714 energy(sigma->0) = -383.57893507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2267477E-01 (-0.5399520E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1646646 magnetization
Broyden mixing:
rms(total) = 0.45848E-01 rms(broyden)= 0.45671E-01
rms(prec ) = 0.57711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
2.3218 2.3218 1.0974 1.0974 0.9555 0.9555 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22430.83502749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79991003
PAW double counting = 18980.96532986 -18836.56985302
entropy T*S EENTRO = 0.02609249
eigenvalues EBANDS = -2201.52977357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54682927 eV
energy without entropy = -383.57292176 energy(sigma->0) = -383.55552677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7920952E-02 (-0.3717090E-02)
number of electron 184.0000026 magnetization
augmentation part 6.1614730 magnetization
Broyden mixing:
rms(total) = 0.21157E-01 rms(broyden)= 0.20988E-01
rms(prec ) = 0.32972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
2.7427 2.6727 0.9647 0.9647 1.0505 1.0505 0.9407 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22442.14733394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00060651
PAW double counting = 18979.35988093 -18834.94953100
entropy T*S EENTRO = 0.02727107
eigenvalues EBANDS = -2190.42629433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53890832 eV
energy without entropy = -383.56617940 energy(sigma->0) = -383.54799868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3433781E-03 (-0.9513330E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1591620 magnetization
Broyden mixing:
rms(total) = 0.14948E-01 rms(broyden)= 0.14940E-01
rms(prec ) = 0.23137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
3.1510 2.5020 1.2439 1.2439 1.0137 1.0137 0.9023 0.9023 0.3749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22457.02596350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21594213
PAW double counting = 18958.85327663 -18814.41718406
entropy T*S EENTRO = 0.02632544
eigenvalues EBANDS = -2175.78745402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53856494 eV
energy without entropy = -383.56489039 energy(sigma->0) = -383.54734009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1000717E-01 (-0.6920160E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1569481 magnetization
Broyden mixing:
rms(total) = 0.11060E-01 rms(broyden)= 0.11056E-01
rms(prec ) = 0.16612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4119
3.6800 2.4807 1.5304 1.4069 0.9536 0.9536 0.9376 0.9376 0.8629 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22466.44031687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30579533
PAW double counting = 18946.34600833 -18801.90694752
entropy T*S EENTRO = 0.02605601
eigenvalues EBANDS = -2166.47565982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54857211 eV
energy without entropy = -383.57462812 energy(sigma->0) = -383.55725745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1129159E-01 (-0.2908070E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1573945 magnetization
Broyden mixing:
rms(total) = 0.67229E-02 rms(broyden)= 0.67056E-02
rms(prec ) = 0.10087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
5.0113 2.4943 2.4943 1.1601 1.1601 1.0162 1.0162 0.8641 0.8856 0.8856
0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22475.14546086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35684754
PAW double counting = 18927.83655166 -18783.38941561
entropy T*S EENTRO = 0.02605754
eigenvalues EBANDS = -2157.84093641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55986371 eV
energy without entropy = -383.58592125 energy(sigma->0) = -383.56854955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1056255E-01 (-0.2675711E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1573984 magnetization
Broyden mixing:
rms(total) = 0.56987E-02 rms(broyden)= 0.56957E-02
rms(prec ) = 0.71431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
5.5586 2.6330 2.4443 1.0997 1.0887 1.0887 1.0475 1.0475 0.9131 0.9131
0.7700 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22481.30390736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38990092
PAW double counting = 18924.17654630 -18779.72763734
entropy T*S EENTRO = 0.02584261
eigenvalues EBANDS = -2151.72766382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57042626 eV
energy without entropy = -383.59626887 energy(sigma->0) = -383.57904046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6756818E-02 (-0.1029813E-03)
number of electron 184.0000026 magnetization
augmentation part 6.1572711 magnetization
Broyden mixing:
rms(total) = 0.39544E-02 rms(broyden)= 0.39490E-02
rms(prec ) = 0.49868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5802
5.6528 2.7071 2.4587 1.2164 1.2164 0.9917 0.9917 1.0734 1.0734 1.0868
0.8491 0.8491 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22482.65863425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38397008
PAW double counting = 18926.51460282 -18782.06461759
entropy T*S EENTRO = 0.02564349
eigenvalues EBANDS = -2150.37464005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57718308 eV
energy without entropy = -383.60282657 energy(sigma->0) = -383.58573091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5913916E-02 (-0.3325070E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1568762 magnetization
Broyden mixing:
rms(total) = 0.22404E-02 rms(broyden)= 0.22380E-02
rms(prec ) = 0.31234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
6.8156 3.1831 2.2378 2.2378 1.2110 1.2110 0.9517 0.9517 0.9892 0.9892
0.8892 0.8892 0.8088 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22483.40725398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37932269
PAW double counting = 18933.82494421 -18789.37437550
entropy T*S EENTRO = 0.02557502
eigenvalues EBANDS = -2149.62780186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58309700 eV
energy without entropy = -383.60867202 energy(sigma->0) = -383.59162200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.4952313E-02 (-0.2673739E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1567686 magnetization
Broyden mixing:
rms(total) = 0.18550E-02 rms(broyden)= 0.18544E-02
rms(prec ) = 0.23066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7481
7.2178 3.5165 2.3938 2.3938 1.0619 1.0619 1.2563 1.2563 0.9727 0.9727
0.9642 0.9642 0.9821 0.8316 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.16522071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37108860
PAW double counting = 18936.97281925 -18792.52075922
entropy T*S EENTRO = 0.02550504
eigenvalues EBANDS = -2148.86797469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58804931 eV
energy without entropy = -383.61355435 energy(sigma->0) = -383.59655099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2583809E-02 (-0.2010133E-04)
number of electron 184.0000026 magnetization
augmentation part 6.1567740 magnetization
Broyden mixing:
rms(total) = 0.98111E-03 rms(broyden)= 0.97992E-03
rms(prec ) = 0.12885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7433
7.4805 3.8784 2.4043 2.4043 1.3549 1.3549 0.3756 0.9937 0.9937 0.9710
0.9710 1.1171 0.9558 0.9558 0.8917 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.29361278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36603194
PAW double counting = 18936.54185206 -18792.08930676
entropy T*S EENTRO = 0.02550368
eigenvalues EBANDS = -2148.73759370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59063312 eV
energy without entropy = -383.61613680 energy(sigma->0) = -383.59913435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1058691E-02 (-0.4963794E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1567871 magnetization
Broyden mixing:
rms(total) = 0.82558E-03 rms(broyden)= 0.82467E-03
rms(prec ) = 0.10192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7840
7.8792 4.2101 2.5123 2.5123 1.5226 1.4406 1.1158 1.1158 0.3756 0.9542
0.9542 1.0783 1.0783 1.0432 0.8698 0.8698 0.7962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.33076884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36376712
PAW double counting = 18936.25914534 -18791.80672698
entropy T*S EENTRO = 0.02549932
eigenvalues EBANDS = -2148.69910019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59169181 eV
energy without entropy = -383.61719112 energy(sigma->0) = -383.60019158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.7150930E-03 (-0.3287698E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1568116 magnetization
Broyden mixing:
rms(total) = 0.51994E-03 rms(broyden)= 0.51953E-03
rms(prec ) = 0.64878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8245
8.2369 4.8942 2.6527 2.5439 1.9724 1.1146 1.1146 0.3756 1.2311 1.2311
0.9448 0.9448 1.0029 1.0029 0.9495 0.9495 0.8397 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.32596476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36228927
PAW double counting = 18936.03524760 -18791.58278705
entropy T*S EENTRO = 0.02547699
eigenvalues EBANDS = -2148.70316139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59240690 eV
energy without entropy = -383.61788389 energy(sigma->0) = -383.60089923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3389810E-03 (-0.1491050E-05)
number of electron 184.0000026 magnetization
augmentation part 6.1567705 magnetization
Broyden mixing:
rms(total) = 0.35742E-03 rms(broyden)= 0.35725E-03
rms(prec ) = 0.44374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
8.3894 5.2119 2.9067 2.5306 1.8084 1.1274 1.1274 1.4110 1.4110 0.3756
0.9694 0.9694 1.0110 1.0110 1.0485 0.9014 0.9014 0.9745 0.8027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.33016396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36224110
PAW double counting = 18935.87117794 -18791.41891402
entropy T*S EENTRO = 0.02546387
eigenvalues EBANDS = -2148.69904324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59274588 eV
energy without entropy = -383.61820975 energy(sigma->0) = -383.60123384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1836073E-03 (-0.7135623E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1567598 magnetization
Broyden mixing:
rms(total) = 0.19067E-03 rms(broyden)= 0.19041E-03
rms(prec ) = 0.25728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
8.4855 5.5236 3.0349 2.5181 2.1973 1.6088 1.1299 1.1299 0.3756 1.2991
1.1990 1.1990 1.0097 1.0097 0.9840 0.9840 0.9119 0.9119 0.9070 0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.32364463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36220630
PAW double counting = 18935.44390165 -18790.99165145
entropy T*S EENTRO = 0.02545594
eigenvalues EBANDS = -2148.70568973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59292949 eV
energy without entropy = -383.61838543 energy(sigma->0) = -383.60141480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1132201E-03 (-0.3988563E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1567440 magnetization
Broyden mixing:
rms(total) = 0.96681E-04 rms(broyden)= 0.96566E-04
rms(prec ) = 0.14148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
8.5745 6.1013 3.5471 2.4770 2.4770 1.5896 1.5896 1.1431 1.1431 0.3756
0.9826 0.9826 1.0136 1.0136 1.1530 1.1530 1.0367 0.9128 0.9128 0.9198
0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.32536467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36237683
PAW double counting = 18935.40134284 -18790.94917276
entropy T*S EENTRO = 0.02545354
eigenvalues EBANDS = -2148.70417092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59304271 eV
energy without entropy = -383.61849625 energy(sigma->0) = -383.60152722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5609107E-04 (-0.2791618E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1567516 magnetization
Broyden mixing:
rms(total) = 0.93310E-04 rms(broyden)= 0.93241E-04
rms(prec ) = 0.11208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
8.7830 6.4437 4.0549 2.5545 2.5545 2.0354 1.1390 1.1390 0.3756 1.3648
1.3648 1.1944 1.1944 1.0617 1.0617 0.9765 0.9765 0.9156 0.9156 0.9384
0.9384 0.8129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.31711702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36231661
PAW double counting = 18935.33261950 -18790.88041137
entropy T*S EENTRO = 0.02545000
eigenvalues EBANDS = -2148.71244895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59309880 eV
energy without entropy = -383.61854880 energy(sigma->0) = -383.60158213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2396332E-04 (-0.1314129E-06)
number of electron 184.0000026 magnetization
augmentation part 6.1567598 magnetization
Broyden mixing:
rms(total) = 0.50574E-04 rms(broyden)= 0.50494E-04
rms(prec ) = 0.61714E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9538
8.8977 6.7011 4.3446 2.6023 2.6023 1.9500 1.1449 1.1449 1.5626 1.3847
1.3847 0.3756 0.9818 0.9818 1.0205 1.0205 1.2263 1.0597 1.0597 0.9022
0.9022 0.8168 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.31547482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36229675
PAW double counting = 18935.38502104 -18790.93276571
entropy T*S EENTRO = 0.02544647
eigenvalues EBANDS = -2148.71413892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59312276 eV
energy without entropy = -383.61856924 energy(sigma->0) = -383.60160492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8331943E-05 (-0.6017385E-07)
number of electron 184.0000026 magnetization
augmentation part 6.1567598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16142.35478683
-Hartree energ DENC = -22484.31443034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36237170
PAW double counting = 18935.43668870 -18790.98445278
entropy T*S EENTRO = 0.02544507
eigenvalues EBANDS = -2148.71524587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59313110 eV
energy without entropy = -383.61857616 energy(sigma->0) = -383.60161278
--------------------------------------------------------------------------------------------------------
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 -57.1698 2 -57.2050 3 -57.2831 4 -58.0567 5 -57.9638
6 -58.3747 7 -92.8345 8 -92.9213 9 -93.0088 10 -92.7803
11 -92.7518 12 -93.6866 13 -93.9683 14 -93.5123 15 -93.1875
16 -93.2670 17 -79.1544 18 -79.5968 19 -79.8778 20 -79.5224
21 -80.1796 22 -80.2430 23 -80.9576 24 -80.6313 25 -71.8955
26 -72.1190 27 -72.2682 28 -72.3268 29 -72.7665 30 -72.6241
31 -41.2725 32 -41.1815 33 -43.2499 34 -41.0181 35 -40.9807
36 -41.0470 37 -41.1046 38 -41.1436 39 -41.1420 40 -44.2064
41 -43.7881 42 -39.7897 43 -39.7011 44 -39.8232 45 -39.8104
46 -39.7303 47 -39.7749 48 -42.8545 49 -42.8615 50 -42.9685
51 -42.9804 52 -42.1793 53 -42.0992 54 -44.0684 55 -41.7694
56 -41.7076 57 -41.8062 58 -42.1883 59 -42.1573 60 -42.1397
61 -45.2455 62 -45.0429 63 -40.2630 64 -40.2192 65 -40.2321
66 -40.1959 67 -40.1996 68 -40.2003 69 -43.4987 70 -43.4770
71 -43.2949 72 -43.3137
E-fermi : -5.1245 XC(G=0): -1.0274 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4722 2.00000
2 -24.9193 2.00000
3 -24.7006 2.00000
4 -24.3807 2.00000
5 -24.1506 2.00000
6 -23.8962 2.00000
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24 -13.1517 2.00000
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26 -12.7776 2.00000
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28 -12.6584 2.00000
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88 -5.8972 2.00000
89 -5.7269 2.00017
90 -5.6800 2.00061
91 -5.3384 2.06187
92 -5.2697 1.93734
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96 -0.4361 -0.00000
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98 -0.2278 -0.00000
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106 0.3482 0.00000
107 0.3864 0.00000
108 0.4631 0.00000
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110 0.5258 0.00000
111 0.5497 0.00000
112 0.6208 0.00000
113 0.6251 0.00000
114 0.6918 0.00000
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118 0.8107 0.00000
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120 0.8765 0.00000
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122 0.9192 0.00000
123 0.9565 0.00000
124 0.9621 0.00000
125 0.9804 0.00000
126 1.0151 0.00000
127 1.0395 0.00000
128 1.0646 0.00000
129 1.1053 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
10.155 13.502 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.502 17.953 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.295 -0.002 0.001 8.404 0.004 -0.002
-0.003 -0.004 -0.002 -4.290 -0.002 0.004 8.395 0.003
-0.002 -0.002 0.001 -0.002 -4.288 -0.002 0.003 8.393
-0.002 -0.002 8.404 0.004 -0.002 -18.579 -0.008 0.004
0.009 0.012 0.004 8.395 0.003 -0.008 -18.563 -0.007
0.005 0.007 -0.002 0.003 8.393 0.004 -0.007 -18.557
total augmentation occupancy for first ion, spin component: 1
7.254 -3.073 0.055 -0.172 -0.109 0.008 -0.027 -0.017
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0.055 -0.040 1.589 -0.001 0.001 0.139 0.005 -0.003
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-0.109 0.084 0.001 -0.006 1.599 -0.003 0.003 0.126
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-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.010 -0.003 0.003 0.126 -0.000 0.001 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 4701.16745 5590.26998 5850.90496 1736.36347 967.31961 -2185.63301
Hartree 6449.64391 7659.39665 8375.26531 1473.68563 794.88145 -2005.79076
E(xc) -723.10288 -723.88309 -725.10930 0.71225 0.40434 -0.19419
Local -13085.10196-15226.99376-16262.14870 -3184.55768 -1734.92383 4196.34295
n-local -65.48898 -62.70363 -66.52290 0.51118 0.45889 0.61716
augment 8.19579 9.74671 13.51788 -1.33547 -1.08315 -0.16446
Kinetic 2692.00366 2729.99629 2789.74805 -24.42522 -26.83051 -4.98803
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9202704 -11.4081124 -11.5819529 0.9541576 0.2267873 0.1896760
in kB -1.7660036 -2.0308688 -2.0618158 0.1698589 0.0403726 0.0337661
external PRESSURE = -1.9528961 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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-----------------------------------------------------------------------------------------------
-.105E+03 -.594E+02 0.625E+01 -.455E-12 0.142E-12 -.142E-12 0.105E+03 0.595E+02 -.626E+01 0.125E-02 -.968E-04 -.654E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.97500 11.31806 6.18787 -0.060596 0.025402 -0.028556
10.83987 9.08110 8.36826 0.017732 -0.006011 0.001102
13.74006 9.91134 5.90206 0.060944 0.008989 0.016267
18.75837 12.53688 5.25688 0.047511 0.001159 -0.019171
17.79221 10.64597 7.54378 -0.003184 0.005569 -0.020651
19.12858 14.64540 7.56350 -0.003411 -0.008078 -0.008305
10.27296 10.78635 7.84573 -0.039965 0.002344 0.035605
12.82461 11.52920 6.11953 -0.141314 0.003912 0.049750
7.11067 10.84160 8.36082 -0.006548 -0.118988 0.009527
5.84704 9.11284 10.48538 -0.020758 0.038041 -0.058276
6.53757 7.92456 7.74771 -0.016009 0.058113 -0.014455
17.47868 11.28634 5.81941 0.033552 -0.038231 -0.016727
18.58424 14.30449 5.80575 0.061470 0.018632 0.009426
17.29005 8.78659 3.71759 0.001489 0.058626 -0.042569
16.35598 6.09937 4.71580 0.096081 0.118231 0.157765
19.30262 6.71883 4.74249 0.079845 0.015464 0.001471
10.66728 11.92048 8.98885 -0.007729 -0.023745 -0.015166
8.62451 10.75142 7.74174 -0.020678 0.035199 -0.006877
13.20376 12.23846 7.60396 0.033085 -0.033056 -0.035586
13.19403 12.57523 4.87632 0.038044 -0.057767 0.036258
15.99013 12.03058 5.73906 -0.040321 0.336476 -0.013258
17.48378 9.99578 4.80997 0.004815 0.075934 0.057641
16.93838 14.60153 5.63303 -0.003914 0.016363 0.004274
19.41688 15.29110 4.75780 -0.011111 0.016085 0.004970
6.52081 9.27813 8.87364 0.026877 0.046191 -0.004266
6.35527 8.35076 6.09172 -0.029073 -0.017314 0.004463
4.33377 9.89301 10.78866 -0.010873 -0.016434 0.008597
17.66847 7.22688 4.36243 -0.099102 -0.073946 0.019337
20.53625 7.64334 3.97439 -0.058516 -0.038996 0.088533
15.64213 5.23997 3.41386 -0.056800 -0.075340 -0.217602
10.67206 10.60354 5.40292 0.011664 0.003182 0.017483
10.50390 12.28510 5.93186 0.029840 -0.033079 0.012802
11.56287 12.28789 8.84261 0.023475 0.007338 -0.001804
10.57940 8.30935 7.62808 -0.007785 0.002545 -0.003365
10.36855 8.80452 9.32366 -0.008802 0.002016 -0.000136
11.93013 9.05660 8.51713 -0.005180 0.000035 0.003919
14.81820 10.11118 5.85521 -0.110380 -0.083865 0.017139
13.46061 9.43377 4.95219 -0.080588 -0.074834 0.004826
13.55994 9.20548 6.72514 -0.088717 -0.026210 -0.032505
14.13078 12.51520 7.69852 -0.007008 -0.050860 0.015649
14.15256 12.58736 4.69455 -0.066639 -0.089605 -0.079197
7.05921 11.72457 9.56476 0.008092 0.021031 0.005056
6.24420 11.40358 7.28660 0.001274 0.015825 -0.014284
5.64590 7.65189 10.69969 0.008375 -0.015585 0.003801
6.79264 9.69669 11.47585 0.012036 0.004870 0.014897
7.83553 7.19405 7.83497 0.013571 -0.016214 -0.007735
5.40985 7.03246 8.14670 -0.006046 -0.006332 0.003900
7.16470 8.64229 5.55085 0.015477 0.013574 -0.006958
5.51427 8.81722 5.75880 0.029225 -0.007980 0.012885
4.31062 10.88532 11.01295 0.006064 -0.007228 -0.005927
3.49257 9.61825 10.28459 0.034533 0.006848 0.015330
19.75725 12.16914 5.53853 0.099624 0.014299 -0.009461
18.73073 12.55079 4.15243 0.011251 0.002172 -0.005554
16.05948 13.01541 5.67063 0.188063 -0.078411 0.035678
18.75459 10.11518 7.58374 0.029921 -0.026226 0.036589
17.00738 9.93622 7.84663 -0.003850 0.013562 -0.014395
17.81874 11.45698 8.28670 -0.001771 0.009539 0.005655
18.97083 15.70077 7.83581 -0.001145 0.005897 0.002743
20.19632 14.41748 7.70393 0.000692 -0.003121 -0.000679
18.55924 14.03462 8.27992 -0.002696 -0.003452 0.005936
16.62447 15.51827 5.58899 -0.014214 0.007178 -0.003176
19.95394 16.00567 5.13347 -0.010644 -0.010634 -0.010041
15.86124 8.74899 3.28687 -0.001155 -0.010559 -0.000432
18.16849 9.10921 2.55647 -0.007517 -0.005734 0.000549
16.95667 5.08444 5.63416 -0.014382 0.015840 -0.018155
15.25199 6.86096 5.36616 0.022294 -0.012770 -0.020298
19.58172 6.84101 6.20539 -0.005405 0.003791 -0.006106
19.41718 5.29022 4.32074 0.002626 0.008350 -0.000600
20.93274 8.45925 4.43056 0.014899 0.006921 -0.005164
20.62434 7.70170 2.96522 0.010774 0.013319 -0.067289
14.97497 5.70208 2.79788 0.020570 -0.022283 0.048902
16.16292 4.52842 2.90342 -0.021962 0.034021 0.045999
-----------------------------------------------------------------------------------
total drift: 0.007101 0.022506 -0.011706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5931310962 eV
energy without entropy= -383.6185761614 energy(sigma->0) = -383.60161278
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.673 1.508 0.017 2.198
4 0.671 1.497 0.013 2.182
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.957 0.332 1.956
8 0.673 0.958 0.313 1.944
9 0.673 0.964 0.274 1.911
10 0.679 0.981 0.236 1.896
11 0.679 0.980 0.237 1.897
12 0.665 0.959 0.336 1.960
13 0.672 0.959 0.317 1.949
14 0.672 0.966 0.278 1.916
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.238 1.896
17 1.245 2.945 0.011 4.201
18 1.233 2.979 0.004 4.217
19 1.244 2.943 0.010 4.197
20 1.248 2.937 0.011 4.196
21 1.244 2.951 0.010 4.205
22 1.230 2.989 0.004 4.223
23 1.240 2.957 0.010 4.206
24 1.245 2.944 0.010 4.200
25 0.975 2.189 0.006 3.170
26 0.961 2.241 0.014 3.216
27 0.964 2.232 0.014 3.210
28 0.974 2.196 0.006 3.177
29 0.960 2.243 0.014 3.216
30 0.964 2.236 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.145 0.006 0.000 0.151
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.79 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 307.969
User time (sec): 302.910
System time (sec): 5.058
Elapsed time (sec): 308.118
Maximum memory used (kb): 2899896.
Average memory used (kb): N/A
Minor page faults: 231859
Major page faults: 0
Voluntary context switches: 4079