./iterations/neb0_image05_iter25_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
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 02:10:29
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.431 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.383 0.463- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.508 0.243 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.66
21 0.610 0.327 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.215 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 48 1.02 49 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 70 1.02 69 1.02 16 1.72
30 0.691 0.624 0.634- 71 1.02 72 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.461 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.289- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.405 0.530- 5 1.10
57 0.505 0.334 0.466- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 0.606- 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)
0.356608980 0.540546530 0.422722900
0.369287110 0.431455360 0.569166950
0.460577310 0.526164360 0.411945790
0.585320080 0.342200460 0.309139840
0.521692130 0.383106680 0.463233730
0.508426390 0.242501570 0.267667300
0.337631690 0.507432070 0.533786490
0.411587480 0.583406090 0.418225470
0.232361280 0.491060110 0.556382430
0.176750320 0.408046700 0.679786410
0.228367680 0.342340790 0.523885820
0.580818490 0.375360800 0.426360630
0.569327840 0.253168180 0.291216170
0.646867560 0.495592410 0.459744590
0.637918470 0.604376370 0.597216830
0.607401370 0.630282330 0.407940910
0.340920050 0.567708920 0.609036860
0.284661630 0.485529700 0.525794700
0.413414260 0.627213150 0.513820890
0.411968540 0.634163800 0.330290400
0.609661050 0.326506510 0.494268200
0.603062180 0.450716170 0.431101570
0.584625270 0.214558050 0.385496150
0.599054740 0.216161230 0.211377750
0.212766630 0.412323790 0.587892100
0.229559560 0.354849970 0.410319050
0.129242140 0.456382710 0.672618630
0.631327840 0.576625490 0.486831950
0.618601030 0.610886500 0.298359990
0.690691010 0.624233850 0.633912690
0.356307820 0.500078520 0.372708230
0.331563070 0.577512030 0.400688500
0.364688290 0.599831700 0.595948030
0.365972150 0.390432680 0.520708550
0.356643170 0.413381160 0.633683300
0.405008540 0.442427940 0.577426130
0.492615330 0.553200460 0.411554510
0.459103330 0.495143920 0.351324660
0.461082630 0.492374270 0.469767040
0.438760680 0.656389850 0.523895420
0.440534230 0.642393040 0.302094370
0.226612430 0.536724460 0.634406940
0.206865520 0.517642450 0.478639530
0.163876310 0.336328890 0.687950140
0.199812290 0.432402750 0.761635970
0.274297200 0.320619470 0.548745950
0.195241260 0.288915330 0.544205430
0.256012540 0.378720190 0.382318690
0.201076380 0.365440610 0.376277640
0.129057120 0.503988210 0.696272780
0.106570890 0.450375600 0.622836670
0.565860090 0.374015720 0.263279920
0.620630230 0.347348980 0.289467980
0.607658600 0.279378030 0.476739850
0.503011870 0.415647890 0.417632260
0.520158200 0.405465300 0.530181210
0.504738810 0.334354530 0.465669910
0.499155010 0.189377240 0.263050330
0.499126440 0.266629730 0.204303950
0.488007530 0.265338240 0.320459750
0.587357880 0.166199520 0.383209670
0.585845290 0.212122340 0.152614590
0.668888280 0.466865130 0.540431740
0.678548200 0.495233780 0.383080000
0.610325780 0.666363440 0.603650790
0.621460570 0.551303330 0.658694320
0.557636330 0.629607600 0.415415770
0.624376140 0.699143560 0.425724200
0.602075420 0.572642900 0.268011200
0.650140010 0.614637740 0.273947620
0.712023310 0.586980780 0.651393280
0.707606680 0.663246370 0.606496340
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)
0.35660898 0.54054653 0.42272290
0.36928711 0.43145536 0.56916695
0.46057731 0.52616436 0.41194579
0.58532008 0.34220046 0.30913984
0.52169213 0.38310668 0.46323373
0.50842639 0.24250157 0.26766730
0.33763169 0.50743207 0.53378649
0.41158748 0.58340609 0.41822547
0.23236128 0.49106011 0.55638243
0.17675032 0.40804670 0.67978641
0.22836768 0.34234079 0.52388582
0.58081849 0.37536080 0.42636063
0.56932784 0.25316818 0.29121617
0.64686756 0.49559241 0.45974459
0.63791847 0.60437637 0.59721683
0.60740137 0.63028233 0.40794091
0.34092005 0.56770892 0.60903686
0.28466163 0.48552970 0.52579470
0.41341426 0.62721315 0.51382089
0.41196854 0.63416380 0.33029040
0.60966105 0.32650651 0.49426820
0.60306218 0.45071617 0.43110157
0.58462527 0.21455805 0.38549615
0.59905474 0.21616123 0.21137775
0.21276663 0.41232379 0.58789210
0.22955956 0.35484997 0.41031905
0.12924214 0.45638271 0.67261863
0.63132784 0.57662549 0.48683195
0.61860103 0.61088650 0.29835999
0.69069101 0.62423385 0.63391269
0.35630782 0.50007852 0.37270823
0.33156307 0.57751203 0.40068850
0.36468829 0.59983170 0.59594803
0.36597215 0.39043268 0.52070855
0.35664317 0.41338116 0.63368330
0.40500854 0.44242794 0.57742613
0.49261533 0.55320046 0.41155451
0.45910333 0.49514392 0.35132466
0.46108263 0.49237427 0.46976704
0.43876068 0.65638985 0.52389542
0.44053423 0.64239304 0.30209437
0.22661243 0.53672446 0.63440694
0.20686552 0.51764245 0.47863953
0.16387631 0.33632889 0.68795014
0.19981229 0.43240275 0.76163597
0.27429720 0.32061947 0.54874595
0.19524126 0.28891533 0.54420543
0.25601254 0.37872019 0.38231869
0.20107638 0.36544061 0.37627764
0.12905712 0.50398821 0.69627278
0.10657089 0.45037560 0.62283667
0.56586009 0.37401572 0.26327992
0.62063023 0.34734898 0.28946798
0.60765860 0.27937803 0.47673985
0.50301187 0.41564789 0.41763226
0.52015820 0.40546530 0.53018121
0.50473881 0.33435453 0.46566991
0.49915501 0.18937724 0.26305033
0.49912644 0.26662973 0.20430395
0.48800753 0.26533824 0.32045975
0.58735788 0.16619952 0.38320967
0.58584529 0.21212234 0.15261459
0.66888828 0.46686513 0.54043174
0.67854820 0.49523378 0.38308000
0.61032578 0.66636344 0.60365079
0.62146057 0.55130333 0.65869432
0.55763633 0.62960760 0.41541577
0.62437614 0.69914356 0.42572420
0.60207542 0.57264290 0.26801120
0.65014001 0.61463774 0.27394762
0.71202331 0.58698078 0.65139328
0.70760668 0.66324637 0.60649634
position of ions in cartesian coordinates (Angst):
10.69826940 10.81093060 6.34084350
11.07861330 8.62910720 8.53750425
13.81731930 10.52328720 6.17918685
17.55960240 6.84400920 4.63709760
15.65076390 7.66213360 6.94850595
15.25279170 4.85003140 4.01500950
10.12895070 10.14864140 8.00679735
12.34762440 11.66812180 6.27338205
6.97083840 9.82120220 8.34573645
5.30250960 8.16093400 10.19679615
6.85103040 6.84681580 7.85828730
17.42455470 7.50721600 6.39540945
17.07983520 5.06336360 4.36824255
19.40602680 9.91184820 6.89616885
19.13755410 12.08752740 8.95825245
18.22204110 12.60564660 6.11911365
10.22760150 11.35417840 9.13555290
8.53984890 9.71059400 7.88692050
12.40242780 12.54426300 7.70731335
12.35905620 12.68327600 4.95435600
18.28983150 6.53013020 7.41402300
18.09186540 9.01432340 6.46652355
17.53875810 4.29116100 5.78244225
17.97164220 4.32322460 3.17066625
6.38299890 8.24647580 8.81838150
6.88678680 7.09699940 6.15478575
3.87726420 9.12765420 10.08927945
18.93983520 11.53250980 7.30247925
18.55803090 12.21773000 4.47539985
20.72073030 12.48467700 9.50869035
10.68923460 10.00157040 5.59062345
9.94689210 11.55024060 6.01032750
10.94064870 11.99663400 8.93922045
10.97916450 7.80865360 7.81062825
10.69929510 8.26762320 9.50524950
12.15025620 8.84855880 8.66139195
14.77845990 11.06400920 6.17331765
13.77309990 9.90287840 5.26986990
13.83247890 9.84748540 7.04650560
13.16282040 13.12779700 7.85843130
13.21602690 12.84786080 4.53141555
6.79837290 10.73448920 9.51610410
6.20596560 10.35284900 7.17959295
4.91628930 6.72657780 10.31925210
5.99436870 8.64805500 11.42453955
8.22891600 6.41238940 8.23118925
5.85723780 5.77830660 8.16308145
7.68037620 7.57440380 5.73478035
6.03229140 7.30881220 5.64416460
3.87171360 10.07976420 10.44409170
3.19712670 9.00751200 9.34255005
16.97580270 7.48031440 3.94919880
18.61890690 6.94697960 4.34201970
18.22975800 5.58756060 7.15109775
15.09035610 8.31295780 6.26448390
15.60474600 8.10930600 7.95271815
15.14216430 6.68709060 6.98504865
14.97465030 3.78754480 3.94575495
14.97379320 5.33259460 3.06455925
14.64022590 5.30676480 4.80689625
17.62073640 3.32399040 5.74814505
17.57535870 4.24244680 2.28921885
20.06664840 9.33730260 8.10647610
20.35644600 9.90467560 5.74620000
18.30977340 13.32726880 9.05476185
18.64381710 11.02606660 9.88041480
16.72908990 12.59215200 6.23123655
18.73128420 13.98287120 6.38586300
18.06226260 11.45285800 4.02016800
19.50420030 12.29275480 4.10921430
21.36069930 11.73961560 9.77089920
21.22820040 13.26492740 9.09744510
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 4248 (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) : 0.1619362E+04 (-0.4228327E+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 = 15061.61716440
-Hartree energ DENC = -20579.41153361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83984457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00671282
eigenvalues EBANDS = -932.54010422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.36203614 eV
energy without entropy = 1619.35532332 energy(sigma->0) = 1619.35979853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319483E+04 (-0.1241415E+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 = 15061.61716440
-Hartree energ DENC = -20579.41153361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83984457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04126501
eigenvalues EBANDS = -2252.05813752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.87855504 eV
energy without entropy = 299.83729002 energy(sigma->0) = 299.86480003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6583292E+03 (-0.6548442E+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 = 15061.61716440
-Hartree energ DENC = -20579.41153361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83984457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01621083
eigenvalues EBANDS = -2910.36229190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.45065353 eV
energy without entropy = -358.46686436 energy(sigma->0) = -358.45605714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7489539E+02 (-0.7461841E+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 = 15061.61716440
-Hartree energ DENC = -20579.41153361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83984457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036928
eigenvalues EBANDS = -2985.27183817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34604135 eV
energy without entropy = -433.37641063 energy(sigma->0) = -433.35616444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1661905E+01 (-0.1659214E+01)
number of electron 183.9999959 magnetization
augmentation part 8.2890349 magnetization
Broyden mixing:
rms(total) = 0.42638E+01 rms(broyden)= 0.42613E+01
rms(prec ) = 0.44238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -20579.41153361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83984457
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03057651
eigenvalues EBANDS = -2986.93395013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00794608 eV
energy without entropy = -435.03852259 energy(sigma->0) = -435.01813825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4599654E+02 (-0.1496396E+02)
number of electron 183.9999960 magnetization
augmentation part 6.3956852 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21005.50633754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15480112
PAW double counting = 10128.24743590 -9982.75887652
entropy T*S EENTRO = 0.04456916
eigenvalues EBANDS = -2535.05187028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01140817 eV
energy without entropy = -389.05597732 energy(sigma->0) = -389.02626455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3488327E+01 (-0.1277587E+01)
number of electron 183.9999959 magnetization
augmentation part 6.0995958 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
1.2875 1.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21146.13490346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38223191
PAW double counting = 15044.30876327 -14899.54115062
entropy T*S EENTRO = 0.04638855
eigenvalues EBANDS = -2398.44328087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52308123 eV
energy without entropy = -385.56946978 energy(sigma->0) = -385.53854408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420483E+01 (-0.2777831E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1969124 magnetization
Broyden mixing:
rms(total) = 0.43325E+00 rms(broyden)= 0.43318E+00
rms(prec ) = 0.45173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.2524 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21215.85793262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32624394
PAW double counting = 17256.94874183 -17112.38915775
entropy T*S EENTRO = 0.01975405
eigenvalues EBANDS = -2331.00911764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10259820 eV
energy without entropy = -384.12235225 energy(sigma->0) = -384.10918289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5786767E+00 (-0.6286600E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1685964 magnetization
Broyden mixing:
rms(total) = 0.99150E-01 rms(broyden)= 0.99073E-01
rms(prec ) = 0.11865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.2816 1.0319 1.0319 1.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21295.38258724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46614971
PAW double counting = 18922.50680643 -18778.24683086
entropy T*S EENTRO = 0.03587153
eigenvalues EBANDS = -2254.76220104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52392149 eV
energy without entropy = -383.55979302 energy(sigma->0) = -383.53587866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5858929E-01 (-0.1910688E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1542671 magnetization
Broyden mixing:
rms(total) = 0.85592E-01 rms(broyden)= 0.85487E-01
rms(prec ) = 0.10066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
2.2718 1.2716 0.9571 0.9571 0.7397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21318.65361537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13510387
PAW double counting = 19021.13618698 -18876.83353198
entropy T*S EENTRO = 0.04187859
eigenvalues EBANDS = -2232.15022429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46533220 eV
energy without entropy = -383.50721079 energy(sigma->0) = -383.47929173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8115610E-02 (-0.8782064E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1541314 magnetization
Broyden mixing:
rms(total) = 0.70824E-01 rms(broyden)= 0.70630E-01
rms(prec ) = 0.85445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
2.2007 1.5286 1.0878 1.0878 0.8361 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21324.76350889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24026420
PAW double counting = 19014.22167747 -18869.88831723
entropy T*S EENTRO = 0.04350826
eigenvalues EBANDS = -2226.16971040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45721659 eV
energy without entropy = -383.50072485 energy(sigma->0) = -383.47171934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2076485E-01 (-0.2325130E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1549357 magnetization
Broyden mixing:
rms(total) = 0.40835E-01 rms(broyden)= 0.40806E-01
rms(prec ) = 0.55286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
2.1619 2.1619 1.1895 1.1895 1.1023 0.6226 0.5339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21337.32646585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46275930
PAW double counting = 19001.28559370 -18856.90112722
entropy T*S EENTRO = 0.04332800
eigenvalues EBANDS = -2213.85940966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43645174 eV
energy without entropy = -383.47977973 energy(sigma->0) = -383.45089440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7924682E-02 (-0.3992508E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1525935 magnetization
Broyden mixing:
rms(total) = 0.47001E-01 rms(broyden)= 0.46850E-01
rms(prec ) = 0.56547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
2.5381 2.5381 1.0914 1.0914 0.9065 0.9065 0.4569 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21356.18852754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82773019
PAW double counting = 19003.28798516 -18858.86005893
entropy T*S EENTRO = 0.04178043
eigenvalues EBANDS = -2195.39630637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42852705 eV
energy without entropy = -383.47030749 energy(sigma->0) = -383.44245387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4990971E-02 (-0.2780679E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1510841 magnetization
Broyden mixing:
rms(total) = 0.23093E-01 rms(broyden)= 0.22882E-01
rms(prec ) = 0.31449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
2.6736 2.6736 1.1176 1.1176 1.0243 1.0243 0.8196 0.4252 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21364.77979488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95933765
PAW double counting = 18984.97245663 -18840.52112891
entropy T*S EENTRO = 0.04241032
eigenvalues EBANDS = -2186.95568689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42353608 eV
energy without entropy = -383.46594641 energy(sigma->0) = -383.43767286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8101430E-02 (-0.1260582E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1487409 magnetization
Broyden mixing:
rms(total) = 0.22469E-01 rms(broyden)= 0.22415E-01
rms(prec ) = 0.28349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
3.2570 2.5400 1.2293 1.2293 1.0279 1.0279 0.8288 0.6927 0.4478 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21374.49840150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07935578
PAW double counting = 18965.89382452 -18821.43352153
entropy T*S EENTRO = 0.04306722
eigenvalues EBANDS = -2177.37483199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43163751 eV
energy without entropy = -383.47470473 energy(sigma->0) = -383.44599325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5728381E-02 (-0.3618911E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1477262 magnetization
Broyden mixing:
rms(total) = 0.11294E-01 rms(broyden)= 0.11248E-01
rms(prec ) = 0.16091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
3.4650 2.4752 1.3838 1.3838 0.9219 0.9219 0.9569 0.9569 0.6402 0.4508
0.4508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21381.06508633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15101243
PAW double counting = 18951.47812626 -18807.01011671
entropy T*S EENTRO = 0.04136026
eigenvalues EBANDS = -2170.89153180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43736590 eV
energy without entropy = -383.47872616 energy(sigma->0) = -383.45115265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1013397E-01 (-0.2506114E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1480676 magnetization
Broyden mixing:
rms(total) = 0.83930E-02 rms(broyden)= 0.83818E-02
rms(prec ) = 0.12003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
4.3583 2.4001 2.1581 1.0998 1.0998 1.0734 1.0734 0.9052 0.9052 0.6212
0.4548 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21386.27197249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19014596
PAW double counting = 18948.35910521 -18803.89081346
entropy T*S EENTRO = 0.04114388
eigenvalues EBANDS = -2165.73397895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44749986 eV
energy without entropy = -383.48864374 energy(sigma->0) = -383.46121449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1104402E-01 (-0.2162899E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1482951 magnetization
Broyden mixing:
rms(total) = 0.78685E-02 rms(broyden)= 0.78502E-02
rms(prec ) = 0.97892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
5.2510 2.4894 2.4434 1.2255 1.2255 0.9461 0.9461 1.0142 1.0142 0.9746
0.6082 0.4550 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21392.66937727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22709522
PAW double counting = 18941.03799672 -18796.56524149
entropy T*S EENTRO = 0.04047729
eigenvalues EBANDS = -2159.38836434
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45854388 eV
energy without entropy = -383.49902117 energy(sigma->0) = -383.47203631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7980124E-02 (-0.8972952E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1482909 magnetization
Broyden mixing:
rms(total) = 0.69497E-02 rms(broyden)= 0.68977E-02
rms(prec ) = 0.81388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
5.7939 2.6939 2.3621 1.6158 1.2215 1.2215 0.9756 0.9756 0.9560 0.9560
0.7712 0.5778 0.4549 0.4549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21395.49189379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23518035
PAW double counting = 18940.39104052 -18795.91765992
entropy T*S EENTRO = 0.04096226
eigenvalues EBANDS = -2156.58302343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46652401 eV
energy without entropy = -383.50748627 energy(sigma->0) = -383.48017810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6939724E-02 (-0.5059487E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1478781 magnetization
Broyden mixing:
rms(total) = 0.24327E-02 rms(broyden)= 0.24166E-02
rms(prec ) = 0.31523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
6.7107 3.1808 2.4151 1.7742 1.2351 1.2351 0.9965 0.9965 1.0207 1.0207
0.8198 0.8198 0.5719 0.4550 0.4550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21396.64263897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22801809
PAW double counting = 18944.15982941 -18799.68631027
entropy T*S EENTRO = 0.04045741
eigenvalues EBANDS = -2155.43168938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47346373 eV
energy without entropy = -383.51392114 energy(sigma->0) = -383.48694953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4308603E-02 (-0.2624455E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1477469 magnetization
Broyden mixing:
rms(total) = 0.32420E-02 rms(broyden)= 0.32323E-02
rms(prec ) = 0.37293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
7.0515 3.3395 2.4225 1.6866 1.3083 1.3083 1.0382 1.0382 1.0099 1.0099
0.8913 0.8913 0.7040 0.5894 0.4551 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.33742721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22298715
PAW double counting = 18947.85741925 -18803.38384221
entropy T*S EENTRO = 0.04020980
eigenvalues EBANDS = -2154.73598912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47777234 eV
energy without entropy = -383.51798214 energy(sigma->0) = -383.49117560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1784789E-02 (-0.8388802E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1479223 magnetization
Broyden mixing:
rms(total) = 0.15400E-02 rms(broyden)= 0.15372E-02
rms(prec ) = 0.18821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
7.5895 3.8398 2.3317 2.3317 1.2753 1.2753 0.9924 0.9924 1.0986 1.0986
0.9187 0.9187 0.8965 0.8965 0.5802 0.4551 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.45236904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21924166
PAW double counting = 18948.66581478 -18804.19193564
entropy T*S EENTRO = 0.04024990
eigenvalues EBANDS = -2154.61942877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47955712 eV
energy without entropy = -383.51980702 energy(sigma->0) = -383.49297376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2257337E-02 (-0.1230166E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1479185 magnetization
Broyden mixing:
rms(total) = 0.86787E-03 rms(broyden)= 0.86595E-03
rms(prec ) = 0.10560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
8.1110 4.3788 2.5822 2.5822 1.3377 1.3377 1.2701 1.0156 1.0156 1.0789
1.0789 0.9013 0.9013 0.8032 0.8032 0.5811 0.4551 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.53672986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21383855
PAW double counting = 18949.94597585 -18805.47164681
entropy T*S EENTRO = 0.04022135
eigenvalues EBANDS = -2154.53234353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48181446 eV
energy without entropy = -383.52203581 energy(sigma->0) = -383.49522158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8114674E-03 (-0.4218571E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1478985 magnetization
Broyden mixing:
rms(total) = 0.83437E-03 rms(broyden)= 0.82980E-03
rms(prec ) = 0.94836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7297
8.2668 4.7595 2.6574 2.6574 1.5543 1.5543 1.0489 1.0489 1.1748 1.0783
1.0783 0.9824 0.9824 0.8670 0.8670 0.4551 0.4551 0.7942 0.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.55674208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21245738
PAW double counting = 18949.62749382 -18805.15299625
entropy T*S EENTRO = 0.04025334
eigenvalues EBANDS = -2154.51196212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48262593 eV
energy without entropy = -383.52287926 energy(sigma->0) = -383.49604371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3634152E-03 (-0.1310448E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1478360 magnetization
Broyden mixing:
rms(total) = 0.51474E-03 rms(broyden)= 0.51449E-03
rms(prec ) = 0.58883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7762
8.5681 5.1755 2.8514 2.5746 1.9577 1.9577 1.0445 1.0445 1.1694 1.1694
0.9277 0.9277 1.0469 1.0469 0.8863 0.8418 0.8418 0.4551 0.4551 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.56319427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21270162
PAW double counting = 18948.97359516 -18804.49941773
entropy T*S EENTRO = 0.04022326
eigenvalues EBANDS = -2154.50576737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48298934 eV
energy without entropy = -383.52321260 energy(sigma->0) = -383.49639710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1853784E-03 (-0.1072940E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1477947 magnetization
Broyden mixing:
rms(total) = 0.30518E-03 rms(broyden)= 0.30351E-03
rms(prec ) = 0.34360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7676
8.6106 5.4835 2.9817 2.5303 1.9602 1.9602 1.0996 1.0996 1.1483 1.1483
0.9974 0.9974 1.1091 0.9352 0.9352 0.8996 0.8659 0.8659 0.4551 0.4551
0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.57361914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21313483
PAW double counting = 18948.68614455 -18804.21214135
entropy T*S EENTRO = 0.04018199
eigenvalues EBANDS = -2154.49574560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48317472 eV
energy without entropy = -383.52335671 energy(sigma->0) = -383.49656872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5671104E-04 (-0.2344559E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1477998 magnetization
Broyden mixing:
rms(total) = 0.23242E-03 rms(broyden)= 0.23203E-03
rms(prec ) = 0.27102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7825
8.7410 5.6904 3.1527 2.4935 2.0571 2.0069 1.3202 1.3202 1.1769 1.1769
1.0401 1.0401 0.9291 0.9291 1.0506 1.0506 0.8545 0.8545 0.8385 0.4551
0.4551 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.56230409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21287987
PAW double counting = 18948.65176004 -18804.17770928
entropy T*S EENTRO = 0.04016478
eigenvalues EBANDS = -2154.50689276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48323143 eV
energy without entropy = -383.52339622 energy(sigma->0) = -383.49661969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5163454E-04 (-0.2465145E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1478331 magnetization
Broyden mixing:
rms(total) = 0.17613E-03 rms(broyden)= 0.17600E-03
rms(prec ) = 0.20245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7994
8.9399 5.8207 3.4918 2.5025 2.5025 1.6539 1.6539 1.2726 1.2726 1.0208
1.0208 1.1753 1.1290 1.1290 0.9365 0.9365 0.4551 0.4551 0.8748 0.8748
0.8436 0.8436 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.55532277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21267152
PAW double counting = 18948.57159779 -18804.09747778
entropy T*S EENTRO = 0.04015517
eigenvalues EBANDS = -2154.51377700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48328307 eV
energy without entropy = -383.52343824 energy(sigma->0) = -383.49666813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2104422E-04 (-0.8822382E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1478340 magnetization
Broyden mixing:
rms(total) = 0.91096E-04 rms(broyden)= 0.90482E-04
rms(prec ) = 0.10454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
8.9682 6.0784 3.8080 2.6188 2.6188 1.6910 1.6910 1.4175 1.4175 1.0199
1.0199 1.2298 0.4551 0.4551 1.0869 1.0869 0.9333 0.9333 0.5818 0.9740
0.9740 0.8152 0.8269 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.55558341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21279114
PAW double counting = 18948.55005366 -18804.07593487
entropy T*S EENTRO = 0.04015720
eigenvalues EBANDS = -2154.51365782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48330411 eV
energy without entropy = -383.52346131 energy(sigma->0) = -383.49668985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1474759E-04 (-0.6258011E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1478287 magnetization
Broyden mixing:
rms(total) = 0.60329E-04 rms(broyden)= 0.60278E-04
rms(prec ) = 0.70986E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8434
9.0940 6.4035 4.3717 2.6291 2.6291 1.9051 1.9051 1.3630 1.3630 1.0259
1.0259 1.2223 1.2223 0.4551 0.4551 0.9419 0.9419 1.0337 1.0337 0.5818
0.8782 0.8782 0.9320 0.9320 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.55041859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21281020
PAW double counting = 18948.59839906 -18804.12427696
entropy T*S EENTRO = 0.04015060
eigenvalues EBANDS = -2154.51885317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48331886 eV
energy without entropy = -383.52346946 energy(sigma->0) = -383.49670239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7198625E-05 (-0.3010136E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1478287 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.61716440
-Hartree energ DENC = -21397.54556850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21271361
PAW double counting = 18948.61356636 -18804.13941318
entropy T*S EENTRO = 0.04014968
eigenvalues EBANDS = -2154.52364403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48332606 eV
energy without entropy = -383.52347574 energy(sigma->0) = -383.49670929
--------------------------------------------------------------------------------------------------------
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 -57.6134 2 -57.5386 3 -57.9003 4 -57.7030 5 -57.5855
6 -58.0382 7 -93.1854 8 -93.4590 9 -93.2895 10 -93.0111
11 -92.9661 12 -93.2302 13 -93.6003 14 -93.2969 15 -93.0301
16 -93.1746 17 -79.4808 18 -79.9194 19 -80.4052 20 -80.1573
21 -79.5516 22 -79.9303 23 -80.5159 24 -80.2923 25 -72.1764
26 -72.3604 27 -72.5024 28 -72.1551 29 -72.6416 30 -72.3917
31 -41.7179 32 -41.6395 33 -43.5388 34 -41.3491 35 -41.2960
36 -41.3763 37 -41.7112 38 -41.7693 39 -41.6915 40 -44.7498
41 -44.5814 42 -40.0467 43 -39.9485 44 -40.0142 45 -40.0106
46 -39.9221 47 -39.9982 48 -43.0757 49 -43.0848 50 -43.2005
51 -43.2096 52 -41.8320 53 -41.7352 54 -43.6219 55 -41.4627
56 -41.4097 57 -41.4646 58 -41.8223 59 -41.8742 60 -41.8077
61 -44.8199 62 -44.7192 63 -40.0621 64 -40.0238 65 -40.0967
66 -40.0580 67 -40.1501 68 -40.1530 69 -43.3305 70 -43.3265
71 -43.1256 72 -43.1295
E-fermi : -5.3500 XC(G=0): -1.0358 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0739 2.00000
2 -24.9169 2.00000
3 -24.5078 2.00000
4 -24.4188 2.00000
5 -24.2587 2.00000
6 -24.2118 2.00000
7 -23.7323 2.00000
8 -23.6895 2.00000
9 -20.8242 2.00000
10 -20.6868 2.00000
11 -20.5551 2.00000
12 -20.5022 2.00000
13 -19.8056 2.00000
14 -19.7340 2.00000
15 -17.3411 2.00000
16 -17.2468 2.00000
17 -16.8629 2.00000
18 -16.7349 2.00000
19 -16.4369 2.00000
20 -16.3429 2.00000
21 -13.7425 2.00000
22 -13.7332 2.00000
23 -13.4627 2.00000
24 -13.3206 2.00000
25 -13.0217 2.00000
26 -12.9773 2.00000
27 -12.5421 2.00000
28 -12.4076 2.00000
29 -12.4011 2.00000
30 -12.3360 2.00000
31 -11.8187 2.00000
32 -11.7624 2.00000
33 -11.7266 2.00000
34 -11.6137 2.00000
35 -11.5317 2.00000
36 -11.4840 2.00000
37 -10.7281 2.00000
38 -10.6410 2.00000
39 -10.3270 2.00000
40 -10.2672 2.00000
41 -10.0643 2.00000
42 -9.9998 2.00000
43 -9.8914 2.00000
44 -9.8283 2.00000
45 -9.8093 2.00000
46 -9.8000 2.00000
47 -9.7234 2.00000
48 -9.6523 2.00000
49 -9.5349 2.00000
50 -9.5020 2.00000
51 -9.3928 2.00000
52 -9.3531 2.00000
53 -9.2516 2.00000
54 -9.1862 2.00000
55 -9.1640 2.00000
56 -9.1159 2.00000
57 -8.8483 2.00000
58 -8.8168 2.00000
59 -8.7618 2.00000
60 -8.6950 2.00000
61 -8.6374 2.00000
62 -8.4878 2.00000
63 -8.3247 2.00000
64 -8.2639 2.00000
65 -8.2274 2.00000
66 -8.1513 2.00000
67 -8.0406 2.00000
68 -8.0160 2.00000
69 -7.8591 2.00000
70 -7.7875 2.00000
71 -7.7385 2.00000
72 -7.5677 2.00000
73 -7.4850 2.00000
74 -7.4001 2.00000
75 -7.3290 2.00000
76 -7.2604 2.00000
77 -7.2142 2.00000
78 -7.1421 2.00000
79 -7.0808 2.00000
80 -7.0218 2.00000
81 -6.8808 2.00000
82 -6.8422 2.00000
83 -6.7325 2.00000
84 -6.6363 2.00000
85 -6.2709 2.00000
86 -6.2628 2.00000
87 -6.0427 2.00001
88 -6.0250 2.00002
89 -5.8146 2.00492
90 -5.5756 2.06763
91 -5.5354 2.03159
92 -5.4835 1.89583
93 -0.9472 -0.00000
94 -0.7180 -0.00000
95 -0.5620 -0.00000
96 -0.4718 -0.00000
97 -0.2950 -0.00000
98 -0.2760 -0.00000
99 -0.1148 -0.00000
100 -0.0371 -0.00000
101 0.0376 0.00000
102 0.1885 0.00000
103 0.2129 0.00000
104 0.2396 0.00000
105 0.2899 0.00000
106 0.3483 0.00000
107 0.4096 0.00000
108 0.4263 0.00000
109 0.4787 0.00000
110 0.4948 0.00000
111 0.5307 0.00000
112 0.5757 0.00000
113 0.6132 0.00000
114 0.6658 0.00000
115 0.7099 0.00000
116 0.7158 0.00000
117 0.7454 0.00000
118 0.7752 0.00000
119 0.8224 0.00000
120 0.8411 0.00000
121 0.8550 0.00000
122 0.8830 0.00000
123 0.9150 0.00000
124 0.9265 0.00000
125 0.9925 0.00000
126 1.0192 0.00000
127 1.0597 0.00000
128 1.0703 0.00000
129 1.0900 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.667 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.018 -0.195 -0.117 0.002 -0.030 -0.018
-3.078 1.331 -0.013 0.157 0.085 -0.001 0.017 0.010
0.018 -0.013 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.195 0.157 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.117 0.085 0.003 -0.006 1.594 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3070.28874 5607.06529 6384.25073 1069.93642 1072.73807 -928.77091
Hartree 5140.71986 7634.59044 8622.22330 844.51035 909.21667 -885.98700
E(xc) -724.10905 -723.62651 -724.15362 0.68287 0.40620 0.01529
Local -10191.36942-15204.59262-17011.07804 -1871.90487 -1968.69294 1827.27190
n-local -63.41620 -63.60157 -66.29890 0.33774 0.47054 1.11585
augment 10.02900 9.32672 11.89812 -2.14754 -0.59226 -0.50922
Kinetic 2734.17023 2717.64960 2758.84447 -42.13764 -13.48693 -13.06521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9240956 -10.4259104 -11.5512034 -0.7226760 0.0593367 0.0706986
in kB -1.9447043 -1.8560175 -2.0563418 -0.1286506 0.0105631 0.0125857
external PRESSURE = -1.9523545 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.922E+02 -.167E+02 0.116E+03 -.908E+02 0.165E+02 -.113E+03 -.136E+01 0.214E+00 -.340E+01 0.584E-04 0.459E-05 0.227E-04
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0.766E+02 0.500E+02 -.677E+02 -.736E+02 -.502E+02 0.668E+02 -.296E+01 0.130E+00 0.783E+00 -.593E-04 -.727E-04 0.194E-04
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0.158E+02 0.303E+02 0.111E+03 -.190E+02 -.311E+02 -.119E+03 0.317E+01 0.812E+00 0.761E+01 -.104E-04 0.125E-04 0.218E-04
-.571E+02 0.213E+02 -.399E+02 0.585E+02 -.226E+02 0.424E+02 -.136E+01 0.125E+01 -.249E+01 -.109E-04 -.419E-04 -.365E-04
-.697E+02 0.191E+01 0.335E+02 0.717E+02 -.193E+01 -.359E+02 -.197E+01 0.174E-01 0.237E+01 -.103E-04 0.765E-05 -.400E-04
0.113E+02 -.516E+02 -.264E+02 -.129E+02 0.541E+02 0.267E+02 0.169E+01 -.254E+01 -.264E+00 -.692E-04 0.202E-04 -.462E-04
0.121E+01 0.139E+02 -.521E+02 -.225E+01 -.161E+02 0.540E+02 0.104E+01 0.219E+01 -.194E+01 -.598E-04 -.342E-04 -.103E-04
0.250E+02 -.350E+02 0.147E+01 -.280E+02 0.350E+02 -.123E+01 0.298E+01 0.377E-02 -.233E+00 -.120E-04 0.208E-04 -.500E-04
-.230E+02 -.647E+02 0.771E+00 0.240E+02 0.675E+02 -.238E+00 -.103E+01 -.286E+01 -.533E+00 -.379E-04 -.177E-05 -.678E-04
0.192E+02 0.323E+02 0.663E+02 -.227E+02 -.376E+02 -.695E+02 0.354E+01 0.531E+01 0.325E+01 -.153E-04 0.238E-04 -.324E-04
-.894E+02 -.252E+02 0.535E+02 0.961E+02 0.258E+02 -.562E+02 -.667E+01 -.615E+00 0.265E+01 -.286E-04 0.113E-04 -.265E-04
-.786E+02 0.418E+02 -.377E+02 0.831E+02 -.471E+02 0.396E+02 -.451E+01 0.526E+01 -.197E+01 0.717E-05 -.610E-04 -.278E-04
-.673E+02 -.728E+02 0.139E+02 0.709E+02 0.784E+02 -.167E+02 -.356E+01 -.556E+01 0.281E+01 -.658E-05 0.302E-04 -.737E-04
-----------------------------------------------------------------------------------------------
-.420E+02 0.223E+02 0.929E+02 0.995E-13 -.270E-12 -.711E-13 0.420E+02 -.223E+02 -.929E+02 -.484E-03 -.411E-03 -.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69827 10.81093 6.34084 0.002588 0.021175 -0.009132
11.07861 8.62911 8.53750 0.006413 0.003071 -0.001063
13.81732 10.52329 6.17919 0.011896 0.008237 0.019972
17.55960 6.84401 4.63710 0.013359 0.005528 0.002733
15.65076 7.66213 6.94851 0.009623 -0.016401 -0.056641
15.25279 4.85003 4.01501 0.004669 0.002224 0.000447
10.12895 10.14864 8.00680 -0.038397 -0.000405 -0.003911
12.34762 11.66812 6.27338 -0.029060 0.023825 0.006145
6.97084 9.82120 8.34574 -0.041624 0.002728 0.013227
5.30251 8.16093 10.19680 0.004796 0.000150 -0.004521
6.85103 6.84682 7.85829 -0.001164 -0.000001 -0.001896
17.42455 7.50722 6.39541 0.000518 -0.049007 0.027859
17.07984 5.06336 4.36824 0.002082 -0.000401 -0.001178
19.40603 9.91185 6.89617 -0.031668 -0.031768 0.008290
19.13755 12.08753 8.95825 0.021839 -0.004854 0.034429
18.22204 12.60565 6.11911 -0.002524 -0.001791 0.025644
10.22760 11.35418 9.13555 -0.017868 -0.020233 0.004100
8.53985 9.71059 7.88692 0.079781 0.008153 -0.008695
12.40243 12.54426 7.70731 -0.016917 0.021738 -0.031360
12.35906 12.68328 4.95436 -0.034379 0.017621 0.029571
18.28983 6.53013 7.41402 0.035757 -0.032159 -0.038516
18.09187 9.01432 6.46652 0.044558 0.031044 0.019438
17.53876 4.29116 5.78244 0.002680 -0.022496 0.001691
17.97164 4.32322 3.17067 -0.007339 -0.008488 -0.034014
6.38300 8.24648 8.81838 0.001151 0.004499 -0.000865
6.88679 7.09700 6.15479 -0.022333 -0.001231 -0.000441
3.87726 9.12765 10.08928 -0.009169 -0.011312 -0.011246
18.93984 11.53251 7.30248 -0.002049 0.005669 -0.022630
18.55803 12.21773 4.47540 -0.044471 -0.073389 -0.064100
20.72073 12.48468 9.50869 -0.061108 0.023852 -0.017589
10.68923 10.00157 5.59062 0.002991 0.010966 0.001825
9.94689 11.55024 6.01033 -0.025679 -0.009315 -0.001199
10.94065 11.99663 8.93922 0.016647 0.018136 -0.002624
10.97916 7.80865 7.81063 -0.002650 -0.001887 -0.001692
10.69930 8.26762 9.50525 -0.002261 0.000784 0.002543
12.15026 8.84856 8.66139 -0.006783 -0.000442 -0.001709
14.77846 11.06401 6.17332 -0.040898 0.009596 -0.005450
13.77310 9.90288 5.26987 -0.009670 0.026233 0.011235
13.83248 9.84749 7.04651 -0.018941 0.038291 -0.022803
13.16282 13.12780 7.85843 -0.005229 0.009776 0.008077
13.21603 12.84786 4.53142 -0.000514 0.020131 -0.014666
6.79837 10.73449 9.51610 -0.003203 -0.001488 -0.004109
6.20597 10.35285 7.17959 -0.001429 -0.002449 0.003412
4.91629 6.72658 10.31925 0.000690 0.002856 0.004416
5.99437 8.64806 11.42454 0.003951 0.003821 0.003048
8.22892 6.41239 8.23119 -0.001469 0.000661 -0.003145
5.85724 5.77831 8.16308 0.000749 0.000546 -0.001624
7.68038 7.57440 5.73478 0.008126 0.007291 -0.006507
6.03229 7.30881 5.64416 0.008770 0.001855 0.005727
3.87171 10.07976 10.44409 0.002709 0.015854 0.004096
3.19713 9.00751 9.34255 0.007777 0.001383 0.010385
16.97580 7.48031 3.94920 0.007309 -0.001004 0.019059
18.61891 6.94698 4.34202 0.004124 -0.004362 -0.012015
18.22976 5.58756 7.15110 0.024890 0.011196 0.019394
15.09036 8.31296 6.26448 0.006643 -0.056242 0.011472
15.60475 8.10931 7.95272 -0.003154 -0.020814 0.013882
15.14216 6.68709 6.98505 0.041651 -0.027160 0.023459
14.97465 3.78754 3.94575 0.002427 -0.008071 0.001612
14.97379 5.33259 3.06456 -0.002427 -0.002242 0.003345
14.64023 5.30676 4.80690 0.000903 -0.002287 0.003653
17.62074 3.32399 5.74815 0.004647 0.021727 0.000351
17.57536 4.24245 2.28922 0.013298 0.001946 0.024502
20.06665 9.33730 8.10648 -0.002490 0.000543 -0.010697
20.35645 9.90468 5.74620 0.001450 -0.003171 -0.009480
18.30977 13.32727 9.05476 0.002200 0.006668 -0.005645
18.64382 11.02607 9.88041 0.004743 -0.001400 -0.004076
16.72909 12.59215 6.23124 0.000816 -0.002088 0.001036
18.73128 13.98287 6.38586 -0.000314 0.000976 0.000344
18.06226 11.45286 4.02017 0.025048 0.054227 0.025719
19.50420 12.29275 4.10921 0.014055 -0.001542 0.000109
21.36070 11.73962 9.77090 0.030352 -0.025900 0.009932
21.22820 13.26493 9.09745 0.008505 0.000823 0.009061
-----------------------------------------------------------------------------------
total drift: 0.021189 0.026239 0.000387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4833260585 eV
energy without entropy= -383.5234757411 energy(sigma->0) = -383.49670929
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194
3 0.673 1.507 0.017 2.197
4 0.672 1.492 0.013 2.177
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.962 0.318 1.952
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.335 1.964
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.912
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.236 0.014 3.212
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 0.149 0.006 0.000 0.155
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 0.160 0.002 0.000 0.163
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 0.155 0.006 0.000 0.161
42 0.151 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 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
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 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 307.086
User time (sec): 302.595
System time (sec): 4.491
Elapsed time (sec): 307.198
Maximum memory used (kb): 2862204.
Average memory used (kb): N/A
Minor page faults: 227818
Major page faults: 0
Voluntary context switches: 3883