./iterations/neb0_image08_iter13_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 00:50:38
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 0.372 0.581 0.411- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.367 0.469 0.557- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.460 0.506 0.393- 37 1.09 38 1.10 39 1.10 8 1.86
4 0.621 0.612 0.351- 52 1.09 53 1.10 12 1.84 13 1.85
5 0.587 0.517 0.504- 55 1.10 57 1.10 56 1.10 12 1.85
6 0.632 0.717 0.505- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.348 0.554 0.522- 17 1.65 18 1.66 2 1.87 1 1.87
8 0.433 0.590 0.407- 20 1.68 19 1.69 3 1.86 1 1.86
9 0.243 0.557 0.556- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.201 0.471 0.698- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.224 0.411 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.580 0.549 0.389- 22 1.64 21 1.66 4 1.84 5 1.85
13 0.614 0.700 0.388- 24 1.66 23 1.69 4 1.85 6 1.87
14 0.570 0.425 0.249- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.638 0.321 0.317- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.361 0.611 0.598- 33 0.98 7 1.65
18 0.293 0.552 0.515- 9 1.63 7 1.66
19 0.446 0.627 0.505- 40 0.97 8 1.69
20 0.445 0.644 0.325- 41 0.97 8 1.68
21 0.533 0.595 0.383- 54 0.97 12 1.66
22 0.577 0.485 0.322- 12 1.64 14 1.64
23 0.559 0.716 0.377- 61 0.97 13 1.69
24 0.641 0.750 0.318- 62 0.97 13 1.66
25 0.223 0.479 0.590- 9 1.75 10 1.76 11 1.76
26 0.218 0.432 0.405- 49 1.02 48 1.02 11 1.72
27 0.150 0.510 0.718- 50 1.02 51 1.02 10 1.73
28 0.583 0.346 0.292- 14 1.73 16 1.76 15 1.76
29 0.679 0.367 0.266- 69 1.02 70 1.02 16 1.72
30 0.515 0.247 0.229- 71 1.02 72 1.02 15 1.72
31 0.362 0.545 0.359- 1 1.10
32 0.356 0.629 0.394- 1 1.10
33 0.391 0.629 0.588- 17 0.98
34 0.359 0.430 0.507- 2 1.10
35 0.351 0.455 0.620- 2 1.10
36 0.404 0.468 0.566- 2 1.10
37 0.495 0.514 0.390- 3 1.09
38 0.453 0.484 0.327- 3 1.10
39 0.456 0.472 0.450- 3 1.10
40 0.477 0.641 0.513- 19 0.97
41 0.477 0.645 0.309- 20 0.97
42 0.241 0.601 0.636- 9 1.49
43 0.214 0.585 0.485- 9 1.49
44 0.194 0.397 0.712- 10 1.49
45 0.232 0.500 0.764- 10 1.49
46 0.267 0.375 0.521- 11 1.49
47 0.186 0.367 0.542- 11 1.49
48 0.245 0.447 0.369- 26 1.02
49 0.190 0.456 0.383- 26 1.02
50 0.150 0.559 0.733- 27 1.02
51 0.122 0.496 0.684- 27 1.02
52 0.653 0.594 0.370- 4 1.09
53 0.619 0.613 0.278- 4 1.10
54 0.532 0.643 0.379- 21 0.97
55 0.619 0.491 0.507- 5 1.10
56 0.561 0.482 0.524- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.626 0.770 0.524- 6 1.10
59 0.667 0.706 0.515- 6 1.10
60 0.613 0.687 0.553- 6 1.10
61 0.548 0.761 0.374- 23 0.97
62 0.659 0.785 0.343- 24 0.97
63 0.523 0.423 0.220- 14 1.49
64 0.600 0.441 0.172- 14 1.49
65 0.559 0.239 0.377- 15 1.49
66 0.503 0.328 0.359- 15 1.49
67 0.647 0.327 0.415- 16 1.49
68 0.641 0.250 0.289- 16 1.49
69 0.692 0.408 0.297- 29 1.02
70 0.682 0.370 0.199- 29 1.02
71 0.493 0.270 0.188- 30 1.02
72 0.533 0.211 0.195- 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)
0.371540450 0.580959030 0.411337090
0.367194810 0.468996530 0.556655330
0.459594900 0.506269370 0.392704820
0.620523010 0.612226310 0.351453340
0.587379450 0.517222740 0.504341900
0.631687930 0.717406640 0.505475130
0.348438880 0.554243960 0.521830490
0.433197010 0.589607780 0.406889230
0.243033820 0.557028910 0.556085260
0.200802300 0.470526920 0.697926660
0.223811150 0.411130360 0.515261290
0.579834600 0.549347770 0.389323120
0.613784220 0.700141760 0.388309470
0.570461040 0.424548190 0.249221020
0.539323460 0.290059900 0.315644580
0.637549980 0.321063680 0.317390820
0.361428230 0.610920190 0.597854710
0.293282020 0.552385010 0.515003680
0.445954910 0.626724880 0.505142940
0.445368060 0.643674440 0.325069460
0.533472380 0.594621680 0.383302700
0.576917790 0.485194780 0.321829060
0.558692600 0.715728780 0.376757180
0.641290410 0.749701280 0.318415650
0.223222380 0.478816360 0.590395120
0.217706870 0.432380160 0.404828230
0.150332990 0.509594570 0.718003940
0.582967210 0.346436660 0.292166030
0.678631610 0.367254070 0.266219230
0.515451080 0.246980650 0.228773480
0.361660520 0.545131860 0.359071820
0.355920590 0.629312380 0.394260000
0.391276570 0.629298020 0.588259500
0.358577690 0.430432150 0.507351340
0.351494100 0.455174620 0.620328530
0.403523870 0.467737300 0.566487470
0.495439650 0.514447460 0.389730680
0.452893080 0.484363680 0.326921820
0.455794620 0.471954500 0.449666080
0.476762130 0.640566760 0.512619320
0.476805250 0.644854500 0.309311240
0.241200270 0.601163970 0.636434390
0.214032000 0.585095010 0.484555950
0.194084570 0.397465470 0.712120520
0.232340850 0.499758860 0.763862780
0.267078130 0.374618200 0.521134730
0.186209240 0.366519600 0.541869200
0.244727990 0.447013500 0.368798730
0.189715600 0.455777140 0.382686600
0.149579330 0.559246420 0.732981470
0.122299860 0.495838470 0.684385930
0.653300640 0.593799310 0.370199070
0.618522500 0.612580280 0.278064880
0.532222780 0.642768660 0.379075720
0.619304580 0.490728650 0.507059930
0.560991320 0.481918920 0.524184470
0.588079800 0.557935700 0.553628110
0.626460760 0.770164290 0.523639440
0.667285100 0.705968310 0.514787750
0.612754470 0.686820490 0.553236310
0.548258160 0.761447800 0.373768990
0.659244460 0.785428990 0.343438080
0.522788340 0.422572150 0.220376400
0.599703150 0.440581010 0.171738060
0.559348270 0.239361200 0.376818630
0.502545860 0.328197520 0.358957470
0.646841410 0.327140720 0.414934830
0.641365250 0.249624600 0.289266100
0.691887710 0.408039660 0.296565430
0.681575220 0.370198710 0.198847960
0.493263620 0.270201870 0.187758300
0.532887470 0.211494180 0.194756590
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)
0.37154045 0.58095903 0.41133709
0.36719481 0.46899653 0.55665533
0.45959490 0.50626937 0.39270482
0.62052301 0.61222631 0.35145334
0.58737945 0.51722274 0.50434190
0.63168793 0.71740664 0.50547513
0.34843888 0.55424396 0.52183049
0.43319701 0.58960778 0.40688923
0.24303382 0.55702891 0.55608526
0.20080230 0.47052692 0.69792666
0.22381115 0.41113036 0.51526129
0.57983460 0.54934777 0.38932312
0.61378422 0.70014176 0.38830947
0.57046104 0.42454819 0.24922102
0.53932346 0.29005990 0.31564458
0.63754998 0.32106368 0.31739082
0.36142823 0.61092019 0.59785471
0.29328202 0.55238501 0.51500368
0.44595491 0.62672488 0.50514294
0.44536806 0.64367444 0.32506946
0.53347238 0.59462168 0.38330270
0.57691779 0.48519478 0.32182906
0.55869260 0.71572878 0.37675718
0.64129041 0.74970128 0.31841565
0.22322238 0.47881636 0.59039512
0.21770687 0.43238016 0.40482823
0.15033299 0.50959457 0.71800394
0.58296721 0.34643666 0.29216603
0.67863161 0.36725407 0.26621923
0.51545108 0.24698065 0.22877348
0.36166052 0.54513186 0.35907182
0.35592059 0.62931238 0.39426000
0.39127657 0.62929802 0.58825950
0.35857769 0.43043215 0.50735134
0.35149410 0.45517462 0.62032853
0.40352387 0.46773730 0.56648747
0.49543965 0.51444746 0.38973068
0.45289308 0.48436368 0.32692182
0.45579462 0.47195450 0.44966608
0.47676213 0.64056676 0.51261932
0.47680525 0.64485450 0.30931124
0.24120027 0.60116397 0.63643439
0.21403200 0.58509501 0.48455595
0.19408457 0.39746547 0.71212052
0.23234085 0.49975886 0.76386278
0.26707813 0.37461820 0.52113473
0.18620924 0.36651960 0.54186920
0.24472799 0.44701350 0.36879873
0.18971560 0.45577714 0.38268660
0.14957933 0.55924642 0.73298147
0.12229986 0.49583847 0.68438593
0.65330064 0.59379931 0.37019907
0.61852250 0.61258028 0.27806488
0.53222278 0.64276866 0.37907572
0.61930458 0.49072865 0.50705993
0.56099132 0.48191892 0.52418447
0.58807980 0.55793570 0.55362811
0.62646076 0.77016429 0.52363944
0.66728510 0.70596831 0.51478775
0.61275447 0.68682049 0.55323631
0.54825816 0.76144780 0.37376899
0.65924446 0.78542899 0.34343808
0.52278834 0.42257215 0.22037640
0.59970315 0.44058101 0.17173806
0.55934827 0.23936120 0.37681863
0.50254586 0.32819752 0.35895747
0.64684141 0.32714072 0.41493483
0.64136525 0.24962460 0.28926610
0.69188771 0.40803966 0.29656543
0.68157522 0.37019871 0.19884796
0.49326362 0.27020187 0.18775830
0.53288747 0.21149418 0.19475659
position of ions in cartesian coordinates (Angst):
11.14621350 11.61918060 6.17005635
11.01584430 9.37993060 8.34982995
13.78784700 10.12538740 5.89057230
18.61569030 12.24452620 5.27180010
17.62138350 10.34445480 7.56512850
18.95063790 14.34813280 7.58212695
10.45316640 11.08487920 7.82745735
12.99591030 11.79215560 6.10333845
7.29101460 11.14057820 8.34127890
6.02406900 9.41053840 10.46889990
6.71433450 8.22260720 7.72891935
17.39503800 10.98695540 5.83984680
18.41352660 14.00283520 5.82464205
17.11383120 8.49096380 3.73831530
16.17970380 5.80119800 4.73466870
19.12649940 6.42127360 4.76086230
10.84284690 12.21840380 8.96782065
8.79846060 11.04770020 7.72505520
13.37864730 12.53449760 7.57714410
13.36104180 12.87348880 4.87604190
16.00417140 11.89243360 5.74954050
17.30753370 9.70389560 4.82743590
16.76077800 14.31457560 5.65135770
19.23871230 14.99402560 4.77623475
6.69667140 9.57632720 8.85592680
6.53120610 8.64760320 6.07242345
4.50998970 10.19189140 10.77005910
17.48901630 6.92873320 4.38249045
20.35894830 7.34508140 3.99328845
15.46353240 4.93961300 3.43160220
10.84981560 10.90263720 5.38607730
10.67761770 12.58624760 5.91390000
11.73829710 12.58596040 8.82389250
10.75733070 8.60864300 7.61027010
10.54482300 9.10349240 9.30492795
12.10571610 9.35474600 8.49731205
14.86318950 10.28894920 5.84596020
13.58679240 9.68727360 4.90382730
13.67383860 9.43909000 6.74499120
14.30286390 12.81133520 7.68928980
14.30415750 12.89709000 4.63966860
7.23600810 12.02327940 9.54651585
6.42096000 11.70190020 7.26833925
5.82253710 7.94930940 10.68180780
6.97022550 9.99517720 11.45794170
8.01234390 7.49236400 7.81702095
5.58627720 7.33039200 8.12803800
7.34183970 8.94027000 5.53198095
5.69146800 9.11554280 5.74029900
4.48737990 11.18492840 10.99472205
3.66899580 9.91676940 10.26578895
19.59901920 11.87598620 5.55298605
18.55567500 12.25160560 4.17097320
15.96668340 12.85537320 5.68613580
18.57913740 9.81457300 7.60589895
16.82973960 9.63837840 7.86276705
17.64239400 11.15871400 8.30442165
18.79382280 15.40328580 7.85459160
20.01855300 14.11936620 7.72181625
18.38263410 13.73640980 8.29854465
16.44774480 15.22895600 5.60653485
19.77733380 15.70857980 5.15157120
15.68365020 8.45144300 3.30564600
17.99109450 8.81162020 2.57607090
16.78044810 4.78722400 5.65227945
15.07637580 6.56395040 5.38436205
19.40524230 6.54281440 6.22402245
19.24095750 4.99249200 4.33899150
20.75663130 8.16079320 4.44848145
20.44725660 7.40397420 2.98271940
14.79790860 5.40403740 2.81637450
15.98662410 4.22988360 2.92134885
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2383
Maximum index for augmentation-charges 4252 (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 : 306
total energy-change (2. order) : 0.1632834E+04 (-0.4228416E+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 = 16684.60812366
-Hartree energ DENC = -22196.78608797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.63349668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01665791
eigenvalues EBANDS = -925.48848042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1632.83366205 eV
energy without entropy = 1632.81700414 energy(sigma->0) = 1632.82810941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326590E+04 (-0.1246849E+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 = 16684.60812366
-Hartree energ DENC = -22196.78608797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.63349668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00421512
eigenvalues EBANDS = -2252.06598174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.24371794 eV
energy without entropy = 306.23950281 energy(sigma->0) = 306.24231290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6607534E+03 (-0.6561503E+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 = 16684.60812366
-Hartree energ DENC = -22196.78608797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.63349668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02501613
eigenvalues EBANDS = -2912.84022850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.50972781 eV
energy without entropy = -354.53474395 energy(sigma->0) = -354.51806652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7832471E+02 (-0.7802771E+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 = 16684.60812366
-Hartree energ DENC = -22196.78608797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.63349668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03340719
eigenvalues EBANDS = -2991.17332511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.83443337 eV
energy without entropy = -432.86784056 energy(sigma->0) = -432.84556910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1786093E+01 (-0.1782703E+01)
number of electron 184.0000063 magnetization
augmentation part 8.3081312 magnetization
Broyden mixing:
rms(total) = 0.42689E+01 rms(broyden)= 0.42664E+01
rms(prec ) = 0.44288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -22196.78608797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.63349668
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03375833
eigenvalues EBANDS = -2992.95976881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62052592 eV
energy without entropy = -434.65428425 energy(sigma->0) = -434.63177870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4610141E+02 (-0.1484047E+02)
number of electron 184.0000056 magnetization
augmentation part 6.4316243 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -22622.65278582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.88344366
PAW double counting = 10142.56311842 -9997.10579071
entropy T*S EENTRO = 0.04322775
eigenvalues EBANDS = -2541.10016327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.51912071 eV
energy without entropy = -388.56234846 energy(sigma->0) = -388.53352996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3531297E+01 (-0.1268864E+01)
number of electron 184.0000055 magnetization
augmentation part 6.1307778 magnetization
Broyden mixing:
rms(total) = 0.10383E+01 rms(broyden)= 0.10380E+01
rms(prec ) = 0.10639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -22765.28385497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.14626388
PAW double counting = 15093.67378104 -14948.98946981
entropy T*S EENTRO = 0.05094990
eigenvalues EBANDS = -2402.43532286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.98782356 eV
energy without entropy = -385.03877346 energy(sigma->0) = -385.00480686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1410656E+01 (-0.3307536E+00)
number of electron 184.0000055 magnetization
augmentation part 6.2262781 magnetization
Broyden mixing:
rms(total) = 0.43185E+00 rms(broyden)= 0.43178E+00
rms(prec ) = 0.45071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
2.2489 1.0707 1.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -22836.37653522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.06713158
PAW double counting = 17302.48823566 -17158.02195964
entropy T*S EENTRO = 0.01784333
eigenvalues EBANDS = -2333.60171211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57716714 eV
energy without entropy = -383.59501048 energy(sigma->0) = -383.58311492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5772072E+00 (-0.6906882E-01)
number of electron 184.0000055 magnetization
augmentation part 6.1975652 magnetization
Broyden mixing:
rms(total) = 0.98963E-01 rms(broyden)= 0.98888E-01
rms(prec ) = 0.11922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
2.2854 1.0091 1.0091 1.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -22917.60785971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17164487
PAW double counting = 18970.09778513 -18825.93885094
entropy T*S EENTRO = 0.02486248
eigenvalues EBANDS = -2255.59737102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99995993 eV
energy without entropy = -383.02482242 energy(sigma->0) = -383.00824743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6174764E-01 (-0.1551805E-01)
number of electron 184.0000054 magnetization
augmentation part 6.1858686 magnetization
Broyden mixing:
rms(total) = 0.75899E-01 rms(broyden)= 0.75817E-01
rms(prec ) = 0.92126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.2713 1.3042 0.9782 0.9782 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -22940.20829795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79528537
PAW double counting = 19067.84724747 -18923.65167215
entropy T*S EENTRO = 0.02586704
eigenvalues EBANDS = -2233.59647132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93821229 eV
energy without entropy = -382.96407933 energy(sigma->0) = -382.94683464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1937729E-01 (-0.6867852E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1841311 magnetization
Broyden mixing:
rms(total) = 0.56059E-01 rms(broyden)= 0.55981E-01
rms(prec ) = 0.72321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
2.0576 2.0576 1.1263 1.1263 0.8644 0.5833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -22950.64092223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97820760
PAW double counting = 19066.42385569 -18922.18625594
entropy T*S EENTRO = 0.02601619
eigenvalues EBANDS = -2223.36956556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91883500 eV
energy without entropy = -382.94485120 energy(sigma->0) = -382.92750707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2833278E-01 (-0.2329750E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1860188 magnetization
Broyden mixing:
rms(total) = 0.27115E-01 rms(broyden)= 0.27097E-01
rms(prec ) = 0.42816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.5291 2.5291 1.0624 1.0624 0.9276 0.9276 0.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -22970.25771591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29374299
PAW double counting = 19041.51521323 -18897.20859623
entropy T*S EENTRO = 0.02487180
eigenvalues EBANDS = -2204.10784737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89050222 eV
energy without entropy = -382.91537402 energy(sigma->0) = -382.89879282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1184264E-01 (-0.1788979E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1819587 magnetization
Broyden mixing:
rms(total) = 0.20568E-01 rms(broyden)= 0.20549E-01
rms(prec ) = 0.30852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
2.7809 2.7034 1.2896 1.2896 1.0235 1.0235 0.8277 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -22989.68471365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63568866
PAW double counting = 19035.14476397 -18890.80512300
entropy T*S EENTRO = 0.02491364
eigenvalues EBANDS = -2185.04401846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87865959 eV
energy without entropy = -382.90357323 energy(sigma->0) = -382.88696413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9372755E-02 (-0.2491914E-02)
number of electron 184.0000054 magnetization
augmentation part 6.1772941 magnetization
Broyden mixing:
rms(total) = 0.21301E-01 rms(broyden)= 0.21254E-01
rms(prec ) = 0.26098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
3.2834 2.4890 1.2142 1.2142 1.0363 1.0363 1.0017 0.6729 0.6729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23006.13142367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82384331
PAW double counting = 19003.63942425 -18859.28863217
entropy T*S EENTRO = 0.02613993
eigenvalues EBANDS = -2168.80721324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88803234 eV
energy without entropy = -382.91417227 energy(sigma->0) = -382.89674565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3589076E-02 (-0.8244039E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1777617 magnetization
Broyden mixing:
rms(total) = 0.14416E-01 rms(broyden)= 0.14404E-01
rms(prec ) = 0.18635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
3.4373 2.4671 1.2389 1.2389 0.9277 0.9277 1.0387 1.0387 0.6405 0.6405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23010.15292223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85681890
PAW double counting = 18998.38257406 -18854.02300541
entropy T*S EENTRO = 0.02563876
eigenvalues EBANDS = -2164.83055475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89162142 eV
energy without entropy = -382.91726018 energy(sigma->0) = -382.90016767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6755149E-02 (-0.2075309E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1781129 magnetization
Broyden mixing:
rms(total) = 0.76748E-02 rms(broyden)= 0.76653E-02
rms(prec ) = 0.11919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
4.6655 2.4431 2.3054 0.9480 0.9480 1.0393 1.0393 1.0498 1.0498 0.7214
0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23014.30823737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88565426
PAW double counting = 18996.03018366 -18851.66822397
entropy T*S EENTRO = 0.02548977
eigenvalues EBANDS = -2160.71307218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89837657 eV
energy without entropy = -382.92386634 energy(sigma->0) = -382.90687316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1327095E-01 (-0.2880430E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1785835 magnetization
Broyden mixing:
rms(total) = 0.59483E-02 rms(broyden)= 0.59442E-02
rms(prec ) = 0.75562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
5.4381 2.6527 2.4171 0.9339 0.9339 1.0542 1.0542 1.1184 1.1184 1.0377
0.6761 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23022.49201270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92034001
PAW double counting = 18985.94447148 -18841.57577718
entropy T*S EENTRO = 0.02547928
eigenvalues EBANDS = -2152.58397767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91164752 eV
energy without entropy = -382.93712680 energy(sigma->0) = -382.92014062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7197352E-02 (-0.1464193E-03)
number of electron 184.0000054 magnetization
augmentation part 6.1782240 magnetization
Broyden mixing:
rms(total) = 0.41403E-02 rms(broyden)= 0.41384E-02
rms(prec ) = 0.51985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
5.8199 2.6878 2.3843 0.9793 0.9793 1.2099 1.1243 1.1243 1.0063 1.0063
0.6749 0.6749 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23024.81713519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92587660
PAW double counting = 18986.05649345 -18841.68850242
entropy T*S EENTRO = 0.02556147
eigenvalues EBANDS = -2150.27096804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91884487 eV
energy without entropy = -382.94440634 energy(sigma->0) = -382.92736536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4536276E-02 (-0.5172627E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1779429 magnetization
Broyden mixing:
rms(total) = 0.31529E-02 rms(broyden)= 0.31505E-02
rms(prec ) = 0.39973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
6.2620 2.9502 2.4042 1.4158 0.9854 0.9854 1.1877 1.1877 0.9683 0.9683
0.9070 0.9070 0.6692 0.6692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23025.48707990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91922979
PAW double counting = 18987.36612360 -18842.99713777
entropy T*S EENTRO = 0.02557548
eigenvalues EBANDS = -2149.59992161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92338115 eV
energy without entropy = -382.94895663 energy(sigma->0) = -382.93190631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5291510E-02 (-0.2498721E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1778645 magnetization
Broyden mixing:
rms(total) = 0.15783E-02 rms(broyden)= 0.15779E-02
rms(prec ) = 0.22478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
7.2748 3.4989 2.3507 2.3507 0.9917 0.9917 1.1434 1.1434 0.9633 0.9633
0.9051 0.9051 0.8547 0.6710 0.6710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.13292797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91080712
PAW double counting = 18992.20142876 -18847.83224148
entropy T*S EENTRO = 0.02557740
eigenvalues EBANDS = -2148.95114575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92867266 eV
energy without entropy = -382.95425006 energy(sigma->0) = -382.93719846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4160591E-02 (-0.2892192E-04)
number of electron 184.0000054 magnetization
augmentation part 6.1778777 magnetization
Broyden mixing:
rms(total) = 0.10571E-02 rms(broyden)= 0.10566E-02
rms(prec ) = 0.13864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7345
7.5815 3.9231 2.4354 2.4354 0.9822 0.9822 0.9589 0.9589 1.1281 1.1281
1.0841 1.0225 1.0225 0.7687 0.6705 0.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.53177170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90205973
PAW double counting = 18995.15630939 -18850.78622926
entropy T*S EENTRO = 0.02554934
eigenvalues EBANDS = -2148.54858001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93283325 eV
energy without entropy = -382.95838259 energy(sigma->0) = -382.94134970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1359922E-02 (-0.6269965E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1777731 magnetization
Broyden mixing:
rms(total) = 0.68439E-03 rms(broyden)= 0.68406E-03
rms(prec ) = 0.91720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7668
7.8329 4.2469 2.5127 2.5127 1.4301 1.4301 0.9999 0.9999 0.9375 0.9375
1.0650 1.0650 1.0280 0.6714 0.6714 0.8473 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.58679450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89995582
PAW double counting = 18995.05744089 -18850.68752699
entropy T*S EENTRO = 0.02553521
eigenvalues EBANDS = -2148.49263286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93419317 eV
energy without entropy = -382.95972838 energy(sigma->0) = -382.94270491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9189902E-03 (-0.3720243E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1777727 magnetization
Broyden mixing:
rms(total) = 0.49952E-03 rms(broyden)= 0.49933E-03
rms(prec ) = 0.63353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8039
8.0627 4.7501 2.6412 2.6412 1.9911 0.9845 0.9845 1.1870 1.1870 1.0500
1.0500 0.9682 0.9682 0.9307 0.9307 0.6711 0.6711 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.59670267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89834281
PAW double counting = 18993.59358618 -18849.22365259
entropy T*S EENTRO = 0.02553217
eigenvalues EBANDS = -2148.48204732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93511216 eV
energy without entropy = -382.96064433 energy(sigma->0) = -382.94362289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4206000E-03 (-0.1555063E-05)
number of electron 184.0000054 magnetization
augmentation part 6.1777391 magnetization
Broyden mixing:
rms(total) = 0.42954E-03 rms(broyden)= 0.42919E-03
rms(prec ) = 0.50253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8288
8.2655 5.1516 2.9426 2.5017 2.1859 1.2830 1.2830 1.0023 1.0023 0.9521
0.9521 1.0826 1.0826 1.0335 0.9331 0.9331 0.6698 0.6698 0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.62484036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89892228
PAW double counting = 18993.04207399 -18848.67239335
entropy T*S EENTRO = 0.02553794
eigenvalues EBANDS = -2148.45466252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93553276 eV
energy without entropy = -382.96107070 energy(sigma->0) = -382.94404541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1915682E-03 (-0.8108266E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1777446 magnetization
Broyden mixing:
rms(total) = 0.19307E-03 rms(broyden)= 0.19287E-03
rms(prec ) = 0.25026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
8.3964 5.4392 3.0238 2.4776 2.2718 1.0019 1.0019 1.1512 1.1512 1.2483
1.1725 1.1725 0.9648 0.9648 1.0076 0.9568 0.9568 0.8161 0.6701 0.6701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.63800051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89906226
PAW double counting = 18993.05309031 -18848.68344957
entropy T*S EENTRO = 0.02552746
eigenvalues EBANDS = -2148.44178354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93572433 eV
energy without entropy = -382.96125179 energy(sigma->0) = -382.94423348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8253067E-04 (-0.3813855E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1777689 magnetization
Broyden mixing:
rms(total) = 0.20716E-03 rms(broyden)= 0.20706E-03
rms(prec ) = 0.23926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8349
8.5203 5.6785 3.1539 2.4560 1.9897 1.9897 1.2742 1.2742 1.0052 1.0052
1.2574 0.9559 0.9559 1.0637 1.0637 0.9437 0.9437 0.6699 0.6699 0.8574
0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.63450659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89870996
PAW double counting = 18993.08890421 -18848.71920157
entropy T*S EENTRO = 0.02552558
eigenvalues EBANDS = -2148.44506769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93580686 eV
energy without entropy = -382.96133244 energy(sigma->0) = -382.94431539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5776782E-04 (-0.1980599E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1777809 magnetization
Broyden mixing:
rms(total) = 0.16305E-03 rms(broyden)= 0.16300E-03
rms(prec ) = 0.18321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
8.6696 6.0885 3.5748 2.4831 2.4831 2.1733 1.0026 1.0026 1.1868 1.1868
0.9510 0.9510 1.2214 1.2214 1.0912 1.0912 0.9707 0.8997 0.8997 0.6699
0.6699 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.63452634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89864380
PAW double counting = 18993.14837116 -18848.77861967
entropy T*S EENTRO = 0.02552241
eigenvalues EBANDS = -2148.44508523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93586463 eV
energy without entropy = -382.96138704 energy(sigma->0) = -382.94437210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4025539E-04 (-0.1938628E-06)
number of electron 184.0000054 magnetization
augmentation part 6.1777735 magnetization
Broyden mixing:
rms(total) = 0.95611E-04 rms(broyden)= 0.95561E-04
rms(prec ) = 0.10645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8826
8.7007 6.2367 3.7583 2.4977 2.4977 2.2556 1.4304 1.4304 1.0001 1.0001
1.2445 1.2445 1.1266 1.1266 0.9533 0.9533 1.0136 0.9233 0.9233 0.6699
0.6699 0.8218 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.63748395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89879750
PAW double counting = 18993.20246424 -18848.83274319
entropy T*S EENTRO = 0.02552252
eigenvalues EBANDS = -2148.44229127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93590488 eV
energy without entropy = -382.96142741 energy(sigma->0) = -382.94441239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1089565E-04 (-0.7174887E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1777635 magnetization
Broyden mixing:
rms(total) = 0.62505E-04 rms(broyden)= 0.62437E-04
rms(prec ) = 0.71617E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8900
8.7886 6.5466 4.2106 2.5782 2.5782 2.1424 1.4082 1.4082 1.0010 1.0010
1.2129 1.2129 1.3185 0.9514 0.9514 1.0864 1.0864 0.6698 0.6698 0.9874
0.9874 0.8721 0.8721 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.63945178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89889147
PAW double counting = 18993.22146751 -18848.85177078
entropy T*S EENTRO = 0.02552124
eigenvalues EBANDS = -2148.44040270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93591578 eV
energy without entropy = -382.96143702 energy(sigma->0) = -382.94442286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8584091E-05 (-0.4574440E-07)
number of electron 184.0000054 magnetization
augmentation part 6.1777635 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16684.60812366
-Hartree energ DENC = -23026.63978545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89890654
PAW double counting = 18993.20977769 -18848.84007359
entropy T*S EENTRO = 0.02552230
eigenvalues EBANDS = -2148.44010110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93592436 eV
energy without entropy = -382.96144666 energy(sigma->0) = -382.94443180
--------------------------------------------------------------------------------------------------------
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 -57.0683 2 -57.1689 3 -57.1335 4 -58.0064 5 -58.0214
6 -58.4191 7 -92.7964 8 -92.9253 9 -92.9486 10 -92.7444
11 -92.7096 12 -93.6361 13 -94.0433 14 -93.5718 15 -93.2114
16 -93.3094 17 -79.1460 18 -79.5475 19 -79.8701 20 -79.5877
21 -79.8071 22 -80.3308 23 -81.0457 24 -80.6592 25 -71.8433
26 -72.0744 27 -72.2292 28 -72.3666 29 -72.8157 30 -72.6341
31 -41.2055 32 -41.0928 33 -43.2509 34 -40.9896 35 -40.9522
36 -41.0243 37 -41.0042 38 -41.1284 39 -41.1087 40 -44.2289
41 -43.9676 42 -39.7316 43 -39.6424 44 -39.7910 45 -39.7814
46 -39.6930 47 -39.7323 48 -42.7993 49 -42.8250 50 -42.9245
51 -42.9429 52 -42.2773 53 -42.1697 54 -44.1622 55 -41.8789
56 -41.7642 57 -41.8628 58 -42.2321 59 -42.1988 60 -42.1874
61 -45.3377 62 -45.0632 63 -40.3033 64 -40.2659 65 -40.2624
66 -40.2202 67 -40.2407 68 -40.2361 69 -43.5496 70 -43.5076
71 -43.3068 72 -43.3248
E-fermi : -5.0758 XC(G=0): -1.0248 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5846 2.00000
2 -24.9620 2.00000
3 -24.5924 2.00000
4 -24.3802 2.00000
5 -24.0992 2.00000
6 -23.8774 2.00000
7 -23.7836 2.00000
8 -23.3463 2.00000
9 -20.9858 2.00000
10 -20.7548 2.00000
11 -20.3986 2.00000
12 -20.2271 2.00000
13 -19.9979 2.00000
14 -19.4074 2.00000
15 -17.7612 2.00000
16 -17.2802 2.00000
17 -16.9003 2.00000
18 -16.7381 2.00000
19 -16.2413 2.00000
20 -15.8910 2.00000
21 -14.4184 2.00000
22 -13.9224 2.00000
23 -13.3628 2.00000
24 -13.2793 2.00000
25 -13.1556 2.00000
26 -12.8544 2.00000
27 -12.7044 2.00000
28 -12.6651 2.00000
29 -12.3638 2.00000
30 -12.0563 2.00000
31 -11.9533 2.00000
32 -11.7511 2.00000
33 -11.7311 2.00000
34 -11.4094 2.00000
35 -11.3124 2.00000
36 -11.2167 2.00000
37 -11.0558 2.00000
38 -10.7387 2.00000
39 -10.5084 2.00000
40 -10.2878 2.00000
41 -10.2790 2.00000
42 -10.1572 2.00000
43 -10.0153 2.00000
44 -9.9685 2.00000
45 -9.8390 2.00000
46 -9.7316 2.00000
47 -9.7136 2.00000
48 -9.6046 2.00000
49 -9.5362 2.00000
50 -9.4753 2.00000
51 -9.3311 2.00000
52 -9.2690 2.00000
53 -9.1648 2.00000
54 -9.0357 2.00000
55 -8.9728 2.00000
56 -8.9355 2.00000
57 -8.8791 2.00000
58 -8.8268 2.00000
59 -8.6304 2.00000
60 -8.5555 2.00000
61 -8.5250 2.00000
62 -8.4249 2.00000
63 -8.4119 2.00000
64 -8.3764 2.00000
65 -8.3017 2.00000
66 -8.1342 2.00000
67 -7.9556 2.00000
68 -7.9010 2.00000
69 -7.7378 2.00000
70 -7.6716 2.00000
71 -7.6325 2.00000
72 -7.5810 2.00000
73 -7.3810 2.00000
74 -7.3272 2.00000
75 -7.2932 2.00000
76 -7.2580 2.00000
77 -7.1168 2.00000
78 -7.0640 2.00000
79 -6.8800 2.00000
80 -6.8384 2.00000
81 -6.6250 2.00000
82 -6.4853 2.00000
83 -6.4801 2.00000
84 -6.4510 2.00000
85 -6.3957 2.00000
86 -6.2728 2.00000
87 -5.9712 2.00000
88 -5.9431 2.00000
89 -5.7474 2.00002
90 -5.6409 2.00048
91 -5.2948 2.06476
92 -5.2203 1.93474
93 -1.1588 -0.00000
94 -0.7306 -0.00000
95 -0.4655 -0.00000
96 -0.4498 -0.00000
97 -0.2694 -0.00000
98 -0.2286 -0.00000
99 -0.0739 -0.00000
100 0.0141 -0.00000
101 0.0505 -0.00000
102 0.0583 -0.00000
103 0.1332 -0.00000
104 0.2350 -0.00000
105 0.2980 0.00000
106 0.3237 0.00000
107 0.3872 0.00000
108 0.4603 0.00000
109 0.4913 0.00000
110 0.5327 0.00000
111 0.5589 0.00000
112 0.6186 0.00000
113 0.6396 0.00000
114 0.6947 0.00000
115 0.7126 0.00000
116 0.7395 0.00000
117 0.7686 0.00000
118 0.8200 0.00000
119 0.8394 0.00000
120 0.8662 0.00000
121 0.8824 0.00000
122 0.9091 0.00000
123 0.9580 0.00000
124 0.9692 0.00000
125 0.9815 0.00000
126 1.0247 0.00000
127 1.0430 0.00000
128 1.0718 0.00000
129 1.0958 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
10.149 13.495 0.000 -0.003 -0.002 -0.001 0.009 0.005
13.495 17.942 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.000 0.001 -4.289 -0.002 0.001 8.393 0.004 -0.002
-0.003 -0.004 -0.002 -4.285 -0.002 0.004 8.385 0.003
-0.002 -0.002 0.001 -0.002 -4.283 -0.002 0.003 8.381
-0.001 -0.002 8.393 0.004 -0.002 -18.556 -0.008 0.005
0.009 0.012 0.004 8.385 0.003 -0.008 -18.541 -0.007
0.005 0.007 -0.002 0.003 8.381 0.005 -0.007 -18.534
total augmentation occupancy for first ion, spin component: 1
7.301 -3.099 0.049 -0.171 -0.102 0.006 -0.026 -0.016
-3.099 1.341 -0.036 0.137 0.082 -0.003 0.015 0.009
0.049 -0.036 1.592 -0.001 -0.002 0.139 0.005 -0.003
-0.171 0.137 -0.001 1.594 -0.008 0.005 0.129 0.003
-0.102 0.082 -0.002 -0.008 1.609 -0.003 0.003 0.126
0.006 -0.003 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.005 0.129 0.003 0.001 0.011 0.000
-0.016 0.009 -0.003 0.003 0.126 -0.000 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 4425.05076 6124.52530 6135.01973 1456.38743 994.67197 -2201.49297
Hartree 6185.95496 8164.39903 8676.28026 1206.00763 823.88039 -2021.90214
E(xc) -723.57378 -724.30582 -725.61957 0.69248 0.39150 -0.19424
Local -12547.15511-16264.23568-16845.99867 -2640.22574 -1791.23815 4228.60102
n-local -68.12824 -62.00370 -66.96885 0.83074 0.38478 0.39260
augment 8.51153 9.64952 13.60091 -1.17436 -1.10718 -0.13776
Kinetic 2701.56014 2729.49717 2789.22116 -19.38978 -26.99026 -5.48840
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0170010 -9.7114314 -11.7022807 3.1283912 -0.0069649 -0.2218939
in kB -0.8931250 -1.7288261 -2.0832365 0.5569153 -0.0012399 -0.0395015
external PRESSURE = -1.5683959 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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-.758E+02 -.477E+02 -.251E+02 0.788E+02 0.535E+02 0.283E+02 -.291E+01 -.576E+01 -.328E+01 -.121E-04 -.171E-04 -.158E-06
-.476E+02 0.635E+01 0.876E+02 0.483E+02 -.598E+01 -.948E+02 -.686E+00 -.364E+00 0.720E+01 -.149E-04 0.298E-05 0.139E-04
0.605E+02 -.496E+01 0.607E+02 -.653E+02 0.816E+01 -.650E+02 0.477E+01 -.322E+01 0.428E+01 0.481E-04 -.294E-04 0.388E-04
-.305E+02 0.774E+02 0.505E+02 0.341E+02 -.824E+02 -.540E+02 -.362E+01 0.507E+01 0.354E+01 -.389E-04 0.570E-04 0.232E-04
-----------------------------------------------------------------------------------------------
-.101E+03 -.538E+02 0.719E+01 0.995E-12 -.156E-12 0.568E-13 0.101E+03 0.538E+02 -.718E+01 -.437E-03 -.430E-05 -.833E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.14621 11.61918 6.17006 -0.114227 0.091216 -0.011631
11.01584 9.37993 8.34983 0.034672 -0.001045 0.028754
13.78785 10.12539 5.89057 0.684936 -0.125077 0.062337
18.61569 12.24453 5.27180 0.389398 0.017555 -0.078335
17.62138 10.34445 7.56513 0.053675 -0.034289 0.042184
18.95064 14.34813 7.58213 0.014822 -0.022310 0.004738
10.45317 11.08488 7.82746 -0.250297 -0.052136 -0.074384
12.99591 11.79216 6.10334 -0.352191 0.332528 0.079261
7.29101 11.14058 8.34128 -0.180762 -0.145997 0.096564
6.02407 9.41054 10.46890 -0.035168 0.058150 -0.096114
6.71433 8.22261 7.72892 -0.032290 0.084700 -0.000280
17.39504 10.98696 5.83985 -0.964589 0.701432 -0.097465
18.41353 14.00284 5.82464 0.013312 0.149055 0.018522
17.11383 8.49096 3.73832 -0.022751 0.004356 -0.056369
16.17970 5.80120 4.73467 0.015100 0.063665 0.113749
19.12650 6.42127 4.76086 0.018947 -0.017871 0.011376
10.84285 12.21840 8.96782 0.006626 0.039347 0.066045
8.79846 11.04770 7.72506 0.255931 0.010796 -0.044632
13.37865 12.53450 7.57714 0.021868 -0.219437 -0.059193
13.36104 12.87349 4.87604 -0.010299 -0.254168 0.079308
16.00417 11.89243 5.74954 -0.534233 -1.366971 0.181968
17.30753 9.70390 4.82744 0.080362 0.121553 0.095801
16.76078 14.31458 5.65136 0.240327 0.238806 0.002719
19.23871 14.99403 4.77623 0.017179 0.060499 0.019694
6.69667 9.57633 8.85593 0.031255 0.058401 -0.008991
6.53121 8.64760 6.07242 0.032691 -0.034149 -0.005184
4.50999 10.19189 10.77006 0.004561 0.008950 0.026859
17.48902 6.92873 4.38249 -0.005520 0.000804 0.008124
20.35895 7.34508 3.99329 -0.037642 -0.004244 0.005725
15.46353 4.93961 3.43160 -0.010526 -0.037039 -0.135916
10.84982 10.90264 5.38608 -0.026941 -0.018302 0.001797
10.67762 12.58625 5.91390 0.009387 -0.020267 0.021764
11.73830 12.58596 8.82389 0.031888 0.016229 -0.011086
10.75733 8.60864 7.61027 -0.022068 -0.014473 -0.030964
10.54482 9.10349 9.30493 -0.018667 0.003935 0.011833
12.10572 9.35475 8.49731 0.002660 0.000156 0.016718
14.86319 10.28895 5.84596 -0.021415 0.048319 0.047342
13.58679 9.68727 4.90383 -0.516522 -0.314619 0.173908
13.67384 9.43909 6.74499 -0.543742 -0.117677 -0.319414
14.30286 12.81134 7.68929 -0.005487 -0.086008 -0.007099
14.30416 12.89709 4.63967 -0.112154 -0.133977 -0.142070
7.23601 12.02328 9.54652 0.009085 0.017413 -0.003553
6.42096 11.70190 7.26834 0.006682 0.013980 -0.007706
5.82254 7.94931 10.68181 0.007878 -0.012589 0.010084
6.97023 9.99518 11.45794 0.012139 0.005398 0.022379
8.01234 7.49236 7.81702 0.013751 -0.017541 -0.010471
5.58628 7.33039 8.12804 -0.001165 -0.005531 0.002566
7.34184 8.94027 5.53198 -0.019857 0.003661 0.017158
5.69147 9.11554 5.74030 0.007527 0.006542 0.006129
4.48738 11.18493 10.99472 0.005232 -0.040065 -0.017472
3.66900 9.91677 10.26579 0.039692 0.012673 0.015484
19.59902 11.87599 5.55299 0.712907 0.086318 -0.071619
18.55567 12.25161 4.17097 0.107216 -0.008298 -0.065894
15.96668 12.85537 5.68614 0.734701 0.757776 -0.017805
18.57914 9.81457 7.60590 0.166285 -0.156040 0.187842
16.82974 9.63838 7.86277 0.034923 0.052911 -0.107404
17.64239 11.15871 8.30442 0.028681 0.006581 -0.013134
18.79382 15.40329 7.85459 -0.006972 0.008983 -0.001113
20.01855 14.11937 7.72182 -0.004031 0.001196 0.002394
18.38263 13.73641 8.29854 -0.008159 -0.002538 0.010755
16.44774 15.22896 5.60653 0.013534 0.165107 -0.019245
19.77733 15.70858 5.15157 -0.036744 -0.033985 -0.027014
15.68365 8.45144 3.30565 0.030641 0.009160 0.024845
17.99109 8.81162 2.57607 -0.003155 -0.004078 0.001997
16.78045 4.78722 5.65228 -0.009121 0.005338 -0.008324
15.07638 6.56395 5.38436 0.012702 -0.011183 -0.016756
19.40524 6.54281 6.22402 -0.006276 0.007950 -0.009536
19.24096 4.99249 4.33899 -0.000378 0.015855 -0.000946
20.75663 8.16079 4.44848 0.021510 0.010243 0.000015
20.44726 7.40397 2.98272 0.004841 0.006296 -0.008489
14.79791 5.40404 2.81637 0.008118 -0.021080 0.031817
15.98662 4.22988 2.92135 -0.024290 0.029155 0.035050
-----------------------------------------------------------------------------------
total drift: 0.020823 -0.036344 0.011283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9359243636 eV
energy without entropy= -382.9614466610 energy(sigma->0) = -382.94443180
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.673 1.505 0.017 2.195
3 0.674 1.518 0.017 2.210
4 0.675 1.515 0.014 2.204
5 0.672 1.511 0.017 2.200
6 0.671 1.505 0.017 2.194
7 0.667 0.957 0.331 1.956
8 0.673 0.953 0.308 1.935
9 0.673 0.966 0.276 1.915
10 0.678 0.980 0.236 1.895
11 0.679 0.980 0.237 1.896
12 0.665 0.969 0.348 1.982
13 0.672 0.957 0.314 1.942
14 0.672 0.964 0.277 1.913
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.238 1.895
17 1.245 2.947 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.941 0.010 4.195
20 1.248 2.935 0.011 4.193
21 1.237 2.990 0.009 4.236
22 1.230 2.989 0.004 4.223
23 1.240 2.961 0.010 4.211
24 1.245 2.945 0.010 4.200
25 0.975 2.187 0.006 3.169
26 0.961 2.241 0.014 3.216
27 0.964 2.231 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.960 2.243 0.014 3.216
30 0.964 2.235 0.014 3.213
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.164
36 0.162 0.002 0.000 0.164
37 0.164 0.003 0.000 0.167
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
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 0.163 0.002 0.000 0.165
53 0.158 0.002 0.000 0.160
54 0.150 0.007 0.000 0.158
55 0.163 0.002 0.000 0.165
56 0.160 0.002 0.000 0.162
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 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.152
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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.87 3.04 92.00
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 311.202
User time (sec): 306.492
System time (sec): 4.710
Elapsed time (sec): 311.282
Maximum memory used (kb): 2888252.
Average memory used (kb): N/A
Minor page faults: 231353
Major page faults: 0
Voluntary context switches: 3935