iterations/neb0_image06_iter26_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:37:31
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.491- 56 1.10 55 1.10 57 1.11 12 1.86
6 0.595 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.360- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.570 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.194 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.329- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.456- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.73
27 0.468 0.556 0.362- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.73 16 1.76 15 1.76
29 0.601 0.386 0.645- 69 1.02 70 1.02 16 1.72
30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.234- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.109- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.456 0.263- 10 1.50
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.568 0.321- 27 1.02
51 0.473 0.577 0.423- 27 1.02
52 0.640 0.641 0.559- 4 1.10
53 0.679 0.621 0.473- 4 1.10
54 0.615 0.626 0.306- 21 0.98
55 0.550 0.573 0.563- 5 1.10
56 0.530 0.543 0.459- 5 1.10
57 0.534 0.631 0.477- 5 1.11
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.558- 6 1.10
60 0.562 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.337- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.367- 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)
0.215697210 0.526765190 0.326915710
0.267667310 0.396573390 0.278240570
0.137429440 0.455517910 0.228186520
0.645344340 0.639484240 0.485653470
0.550185080 0.581973930 0.491218100
0.594572890 0.776149360 0.485488300
0.269603870 0.489755250 0.285114930
0.169006970 0.535215710 0.245982170
0.360963620 0.539125860 0.361128430
0.449241750 0.474019980 0.359922510
0.375275340 0.421682180 0.485984760
0.606223210 0.575726840 0.438953740
0.642242030 0.725890360 0.440688630
0.635386890 0.422380500 0.434086240
0.570460200 0.321076590 0.363680400
0.565240150 0.367027750 0.558652880
0.282165830 0.522630640 0.187177460
0.309467820 0.510258260 0.356026710
0.193501910 0.561261940 0.151804490
0.133617100 0.596225860 0.273058680
0.602186370 0.583752350 0.329170490
0.625091990 0.500408150 0.461984290
0.638064040 0.714809470 0.330237600
0.689760820 0.767271230 0.456484650
0.395341090 0.475740410 0.402898450
0.346195990 0.459652540 0.571359420
0.468496810 0.555524680 0.362090090
0.590020110 0.370482040 0.452604010
0.600624010 0.385859940 0.645415300
0.605419570 0.258380120 0.326254340
0.204071510 0.498176590 0.385394700
0.223544230 0.577609730 0.351035570
0.256688180 0.542996200 0.156540610
0.262488250 0.373539050 0.344051020
0.299378420 0.377513850 0.251458070
0.240880700 0.379546730 0.233521890
0.110903690 0.461768120 0.178161060
0.121890010 0.437845510 0.290416830
0.159813600 0.415667950 0.204609550
0.174952370 0.584221860 0.108524750
0.105213590 0.583876230 0.299118690
0.377413920 0.558985900 0.271325850
0.359979160 0.597893500 0.422424470
0.474261060 0.423077660 0.413903650
0.452088720 0.455565820 0.263396680
0.343924230 0.372616630 0.445490170
0.414948730 0.387628990 0.524890880
0.314626260 0.476187140 0.560090520
0.362254640 0.490171990 0.615152670
0.494197400 0.568187440 0.320910950
0.473236430 0.576995150 0.422947880
0.640469640 0.640553710 0.558557780
0.679333580 0.620724760 0.473329920
0.614868480 0.625642600 0.306443700
0.549679040 0.572687440 0.563362140
0.530341470 0.542564830 0.459331150
0.534349080 0.630886100 0.477361780
0.593817360 0.826573100 0.456123860
0.596641930 0.781698980 0.558429680
0.562470450 0.752073220 0.470392560
0.645895710 0.752306530 0.292316840
0.690100170 0.802203350 0.501155370
0.646859500 0.417595890 0.337447550
0.674602300 0.402284570 0.489073620
0.528724550 0.289249040 0.396726080
0.562302400 0.364081740 0.284328370
0.528137820 0.416495550 0.565575860
0.548133530 0.297635080 0.570607630
0.607045110 0.434514640 0.660811350
0.627626340 0.356662510 0.658974940
0.630056510 0.269555330 0.282128640
0.614974020 0.220619300 0.367499460
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)
0.21569721 0.52676519 0.32691571
0.26766731 0.39657339 0.27824057
0.13742944 0.45551791 0.22818652
0.64534434 0.63948424 0.48565347
0.55018508 0.58197393 0.49121810
0.59457289 0.77614936 0.48548830
0.26960387 0.48975525 0.28511493
0.16900697 0.53521571 0.24598217
0.36096362 0.53912586 0.36112843
0.44924175 0.47401998 0.35992251
0.37527534 0.42168218 0.48598476
0.60622321 0.57572684 0.43895374
0.64224203 0.72589036 0.44068863
0.63538689 0.42238050 0.43408624
0.57046020 0.32107659 0.36368040
0.56524015 0.36702775 0.55865288
0.28216583 0.52263064 0.18717746
0.30946782 0.51025826 0.35602671
0.19350191 0.56126194 0.15180449
0.13361710 0.59622586 0.27305868
0.60218637 0.58375235 0.32917049
0.62509199 0.50040815 0.46198429
0.63806404 0.71480947 0.33023760
0.68976082 0.76727123 0.45648465
0.39534109 0.47574041 0.40289845
0.34619599 0.45965254 0.57135942
0.46849681 0.55552468 0.36209009
0.59002011 0.37048204 0.45260401
0.60062401 0.38585994 0.64541530
0.60541957 0.25838012 0.32625434
0.20407151 0.49817659 0.38539470
0.22354423 0.57760973 0.35103557
0.25668818 0.54299620 0.15654061
0.26248825 0.37353905 0.34405102
0.29937842 0.37751385 0.25145807
0.24088070 0.37954673 0.23352189
0.11090369 0.46176812 0.17816106
0.12189001 0.43784551 0.29041683
0.15981360 0.41566795 0.20460955
0.17495237 0.58422186 0.10852475
0.10521359 0.58387623 0.29911869
0.37741392 0.55898590 0.27132585
0.35997916 0.59789350 0.42242447
0.47426106 0.42307766 0.41390365
0.45208872 0.45556582 0.26339668
0.34392423 0.37261663 0.44549017
0.41494873 0.38762899 0.52489088
0.31462626 0.47618714 0.56009052
0.36225464 0.49017199 0.61515267
0.49419740 0.56818744 0.32091095
0.47323643 0.57699515 0.42294788
0.64046964 0.64055371 0.55855778
0.67933358 0.62072476 0.47332992
0.61486848 0.62564260 0.30644370
0.54967904 0.57268744 0.56336214
0.53034147 0.54256483 0.45933115
0.53434908 0.63088610 0.47736178
0.59381736 0.82657310 0.45612386
0.59664193 0.78169898 0.55842968
0.56247045 0.75207322 0.47039256
0.64589571 0.75230653 0.29231684
0.69010017 0.80220335 0.50115537
0.64685950 0.41759589 0.33744755
0.67460230 0.40228457 0.48907362
0.52872455 0.28924904 0.39672608
0.56230240 0.36408174 0.28432837
0.52813782 0.41649555 0.56557586
0.54813353 0.29763508 0.57060763
0.60704511 0.43451464 0.66081135
0.62762634 0.35666251 0.65897494
0.63005651 0.26955533 0.28212864
0.61497402 0.22061930 0.36749946
position of ions in cartesian coordinates (Angst):
6.47091630 10.53530380 4.90373565
8.03001930 7.93146780 4.17360855
4.12288320 9.11035820 3.42279780
19.36033020 12.78968480 7.28480205
16.50555240 11.63947860 7.36827150
17.83718670 15.52298720 7.28232450
8.08811610 9.79510500 4.27672395
5.07020910 10.70431420 3.68973255
10.82890860 10.78251720 5.41692645
13.47725250 9.48039960 5.39883765
11.25826020 8.43364360 7.28977140
18.18669630 11.51453680 6.58430610
19.26726090 14.51780720 6.61032945
19.06160670 8.44761000 6.51129360
17.11380600 6.42153180 5.45520600
16.95720450 7.34055500 8.37979320
8.46497490 10.45261280 2.80766190
9.28403460 10.20516520 5.34040065
5.80505730 11.22523880 2.27706735
4.00851300 11.92451720 4.09588020
18.06559110 11.67504700 4.93755735
18.75275970 10.00816300 6.92976435
19.14192120 14.29618940 4.95356400
20.69282460 15.34542460 6.84726975
11.86023270 9.51480820 6.04347675
10.38587970 9.19305080 8.57039130
14.05490430 11.11049360 5.43135135
17.70060330 7.40964080 6.78906015
18.01872030 7.71719880 9.68122950
18.16258710 5.16760240 4.89381510
6.12214530 9.96353180 5.78092050
6.70632690 11.55219460 5.26553355
7.70064540 10.85992400 2.34810915
7.87464750 7.47078100 5.16076530
8.98135260 7.55027700 3.77187105
7.22642100 7.59093460 3.50282835
3.32711070 9.23536240 2.67241590
3.65670030 8.75691020 4.35625245
4.79440800 8.31335900 3.06914325
5.24857110 11.68443720 1.62787125
3.15640770 11.67752460 4.48678035
11.32241760 11.17971800 4.06988775
10.79937480 11.95787000 6.33636705
14.22783180 8.46155320 6.20855475
13.56266160 9.11131640 3.95095020
10.31772690 7.45233260 6.68235255
12.44846190 7.75257980 7.87336320
9.43878780 9.52374280 8.40135780
10.86763920 9.80343980 9.22729005
14.82592200 11.36374880 4.81366425
14.19709290 11.53990300 6.34421820
19.21408920 12.81107420 8.37836670
20.38000740 12.41449520 7.09994880
18.44605440 12.51285200 4.59665550
16.49037120 11.45374880 8.45043210
15.91024410 10.85129660 6.88996725
16.03047240 12.61772200 7.16042670
17.81452080 16.53146200 6.84185790
17.89925790 15.63397960 8.37644520
16.87411350 15.04146440 7.05588840
19.37687130 15.04613060 4.38475260
20.70300510 16.04406700 7.51733055
19.40578500 8.35191780 5.06171325
20.23806900 8.04569140 7.33610430
15.86173650 5.78498080 5.95089120
16.86907200 7.28163480 4.26492555
15.84413460 8.32991100 8.48363790
16.44400590 5.95270160 8.55911445
18.21135330 8.69029280 9.91217025
18.82879020 7.13325020 9.88462410
18.90169530 5.39110660 4.23192960
18.44922060 4.41238600 5.51249190
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2394
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450316E+04 (-0.4422121E+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 = 14846.08504344
-Hartree energ DENC = -20362.90101778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17577360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00243383
eigenvalues EBANDS = -1102.89604967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.31613560 eV
energy without entropy = 1450.31370178 energy(sigma->0) = 1450.31532433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222958E+04 (-0.1146646E+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 = 14846.08504344
-Hartree energ DENC = -20362.90101778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17577360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05699332
eigenvalues EBANDS = -2325.90812534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.35861942 eV
energy without entropy = 227.30162610 energy(sigma->0) = 227.33962165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5927557E+03 (-0.5894619E+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 = 14846.08504344
-Hartree energ DENC = -20362.90101778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17577360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03108531
eigenvalues EBANDS = -2918.63795932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.39712257 eV
energy without entropy = -365.42820788 energy(sigma->0) = -365.40748434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6780149E+02 (-0.6754706E+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 = 14846.08504344
-Hartree energ DENC = -20362.90101778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17577360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924387
eigenvalues EBANDS = -2986.44760718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19861186 eV
energy without entropy = -433.23785573 energy(sigma->0) = -433.21169315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1486211E+01 (-0.1483730E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2840379 magnetization
Broyden mixing:
rms(total) = 0.42630E+01 rms(broyden)= 0.42606E+01
rms(prec ) = 0.44228E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -20362.90101778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.17577360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03965938
eigenvalues EBANDS = -2987.93423351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.68482269 eV
energy without entropy = -434.72448207 energy(sigma->0) = -434.69804249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4579558E+02 (-0.1482982E+02)
number of electron 183.9999977 magnetization
augmentation part 6.3863963 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -20791.05820388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.42273133
PAW double counting = 10129.18957165 -9983.69968556
entropy T*S EENTRO = 0.04372537
eigenvalues EBANDS = -2534.11413349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88924556 eV
energy without entropy = -388.93297092 energy(sigma->0) = -388.90382068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3431659E+01 (-0.1313491E+01)
number of electron 183.9999979 magnetization
augmentation part 6.0972208 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -20933.49064483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57223171
PAW double counting = 15029.17239713 -14884.40084198
entropy T*S EENTRO = 0.02543465
eigenvalues EBANDS = -2395.66291185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.45758613 eV
energy without entropy = -385.48302079 energy(sigma->0) = -385.46606435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1473268E+01 (-0.1897782E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1911569 magnetization
Broyden mixing:
rms(total) = 0.43217E+00 rms(broyden)= 0.43210E+00
rms(prec ) = 0.45216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
2.2420 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21007.49580179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55983225
PAW double counting = 17266.24572595 -17121.68742865
entropy T*S EENTRO = 0.05462275
eigenvalues EBANDS = -2323.98801776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98431823 eV
energy without entropy = -384.03894097 energy(sigma->0) = -384.00252581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5198176E+00 (-0.1496064E+00)
number of electron 183.9999980 magnetization
augmentation part 6.1678062 magnetization
Broyden mixing:
rms(total) = 0.11492E+00 rms(broyden)= 0.11475E+00
rms(prec ) = 0.13503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
2.3325 1.0687 1.0687 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21089.38584462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57558963
PAW double counting = 18902.33407045 -18758.07054413
entropy T*S EENTRO = 0.02809452
eigenvalues EBANDS = -2245.27261552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46450064 eV
energy without entropy = -383.49259516 energy(sigma->0) = -383.47386548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7292453E-01 (-0.1945389E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1559095 magnetization
Broyden mixing:
rms(total) = 0.93644E-01 rms(broyden)= 0.93551E-01
rms(prec ) = 0.10986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
2.3021 1.1471 0.8655 0.7889 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21110.54694542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23702224
PAW double counting = 19043.03088444 -18898.75886249
entropy T*S EENTRO = 0.03204945
eigenvalues EBANDS = -2224.71247336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39157610 eV
energy without entropy = -383.42362556 energy(sigma->0) = -383.40225925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2282755E-01 (-0.1309237E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1515532 magnetization
Broyden mixing:
rms(total) = 0.80018E-01 rms(broyden)= 0.79879E-01
rms(prec ) = 0.96676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
2.2274 1.4460 1.1062 1.1062 0.8811 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21119.06387983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36389612
PAW double counting = 19028.40623842 -18884.09665240
entropy T*S EENTRO = 0.04264108
eigenvalues EBANDS = -2216.34774098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36874856 eV
energy without entropy = -383.41138964 energy(sigma->0) = -383.38296225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3424998E-01 (-0.8858887E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1533111 magnetization
Broyden mixing:
rms(total) = 0.72660E-01 rms(broyden)= 0.72471E-01
rms(prec ) = 0.85360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
2.0606 2.0606 1.0672 1.0672 0.8039 0.8039 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21134.90456247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60755911
PAW double counting = 19011.36561413 -18866.99448942
entropy T*S EENTRO = 0.04994755
eigenvalues EBANDS = -2200.78531652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33449858 eV
energy without entropy = -383.38444613 energy(sigma->0) = -383.35114776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1059085E-01 (-0.1021158E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1517477 magnetization
Broyden mixing:
rms(total) = 0.50201E-01 rms(broyden)= 0.49981E-01
rms(prec ) = 0.64261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1865
2.3397 2.3397 1.1040 1.1040 0.8320 0.7072 0.7072 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21146.90708550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81917628
PAW double counting = 19005.29171707 -18860.89649899
entropy T*S EENTRO = 0.05366330
eigenvalues EBANDS = -2189.01162893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32390773 eV
energy without entropy = -383.37757104 energy(sigma->0) = -383.34179550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1194344E-01 (-0.1925972E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1478037 magnetization
Broyden mixing:
rms(total) = 0.40492E-01 rms(broyden)= 0.40330E-01
rms(prec ) = 0.49653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.5972 2.5972 1.1104 1.1104 0.9079 0.8149 0.8149 0.3961 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21159.89562521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03406702
PAW double counting = 19002.18494067 -18857.76577483
entropy T*S EENTRO = 0.04930685
eigenvalues EBANDS = -2176.24562782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31196430 eV
energy without entropy = -383.36127114 energy(sigma->0) = -383.32839991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1008395E-02 (-0.8384106E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1465456 magnetization
Broyden mixing:
rms(total) = 0.41082E-01 rms(broyden)= 0.41049E-01
rms(prec ) = 0.48327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
2.7774 2.7191 1.1614 1.1614 0.9536 0.9536 0.9784 0.4651 0.4651 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21170.37654601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17669230
PAW double counting = 18988.06221311 -18843.62210143
entropy T*S EENTRO = 0.05075807
eigenvalues EBANDS = -2165.92872098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31095590 eV
energy without entropy = -383.36171397 energy(sigma->0) = -383.32787526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4190079E-02 (-0.1601699E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1462259 magnetization
Broyden mixing:
rms(total) = 0.15722E-01 rms(broyden)= 0.15584E-01
rms(prec ) = 0.21558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
3.5157 2.5164 1.3338 1.3338 0.9422 0.9422 1.0798 0.9497 0.4414 0.4414
0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21179.70758922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27139186
PAW double counting = 18970.05796663 -18825.60768172
entropy T*S EENTRO = 0.04983858
eigenvalues EBANDS = -2156.70582114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31514598 eV
energy without entropy = -383.36498456 energy(sigma->0) = -383.33175884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1047213E-01 (-0.5413851E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1460795 magnetization
Broyden mixing:
rms(total) = 0.15313E-01 rms(broyden)= 0.15272E-01
rms(prec ) = 0.18681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2299
3.6580 2.4936 1.3564 1.3564 0.9634 0.9634 1.1231 0.9400 0.6554 0.4482
0.4482 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21189.73772130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35539930
PAW double counting = 18953.06456707 -18808.60692437
entropy T*S EENTRO = 0.05098369
eigenvalues EBANDS = -2146.77867153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32561811 eV
energy without entropy = -383.37660180 energy(sigma->0) = -383.34261267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5576345E-02 (-0.2208266E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1461604 magnetization
Broyden mixing:
rms(total) = 0.81973E-02 rms(broyden)= 0.81755E-02
rms(prec ) = 0.11227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2525
3.9738 2.4286 1.7765 1.1570 1.1570 1.0586 1.0586 0.8416 0.8416 0.7341
0.4511 0.4511 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21192.63943054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37333977
PAW double counting = 18951.94299546 -18807.48532919
entropy T*S EENTRO = 0.05004868
eigenvalues EBANDS = -2143.89956767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33119445 eV
energy without entropy = -383.38124313 energy(sigma->0) = -383.34787735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.8677707E-02 (-0.9028383E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1454355 magnetization
Broyden mixing:
rms(total) = 0.55914E-02 rms(broyden)= 0.55872E-02
rms(prec ) = 0.78061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
5.4306 2.6011 2.4402 1.2567 1.2567 1.2598 0.9096 0.9096 0.9029 0.7540
0.7540 0.4493 0.4493 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21197.09053680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39911922
PAW double counting = 18955.42487568 -18810.96715553
entropy T*S EENTRO = 0.05002610
eigenvalues EBANDS = -2139.48294986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33987216 eV
energy without entropy = -383.38989826 energy(sigma->0) = -383.35654752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8999030E-02 (-0.1002630E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1450058 magnetization
Broyden mixing:
rms(total) = 0.53921E-02 rms(broyden)= 0.53823E-02
rms(prec ) = 0.64244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
6.1909 2.8087 2.3550 1.4418 1.2582 1.2582 1.0071 1.0071 0.8252 0.8252
0.8251 0.8251 0.4498 0.4498 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21201.68497022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41121714
PAW double counting = 18952.92249708 -18808.46247065
entropy T*S EENTRO = 0.05028853
eigenvalues EBANDS = -2134.91218209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34887119 eV
energy without entropy = -383.39915972 energy(sigma->0) = -383.36563403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4978560E-02 (-0.7867153E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1457015 magnetization
Broyden mixing:
rms(total) = 0.46232E-02 rms(broyden)= 0.45989E-02
rms(prec ) = 0.53574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
6.4937 2.9575 2.4275 1.5111 1.5111 1.1097 1.0935 1.0935 0.9395 0.9395
0.7664 0.7664 0.6887 0.4501 0.4501 0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21202.73703698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40433246
PAW double counting = 18951.62502808 -18807.16344897
entropy T*S EENTRO = 0.05055711
eigenvalues EBANDS = -2133.86003047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35384975 eV
energy without entropy = -383.40440685 energy(sigma->0) = -383.37070212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3172162E-02 (-0.1601589E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1453326 magnetization
Broyden mixing:
rms(total) = 0.44047E-02 rms(broyden)= 0.44031E-02
rms(prec ) = 0.49851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
7.0852 3.3178 2.3736 2.0752 1.4355 1.4355 0.9745 0.9745 1.0172 1.0172
0.8393 0.8393 0.7778 0.7778 0.3529 0.4500 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.23563127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40354788
PAW double counting = 18954.69584332 -18810.23556874
entropy T*S EENTRO = 0.05045719
eigenvalues EBANDS = -2133.36241932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35702191 eV
energy without entropy = -383.40747910 energy(sigma->0) = -383.37384097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3904479E-02 (-0.3528283E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1452318 magnetization
Broyden mixing:
rms(total) = 0.16099E-02 rms(broyden)= 0.15845E-02
rms(prec ) = 0.19162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
7.5584 3.9383 2.4298 2.4298 1.2755 1.2755 0.9786 0.9786 1.0656 1.0656
1.0756 0.8255 0.8255 0.7728 0.7728 0.3529 0.4500 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.64747954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39522770
PAW double counting = 18958.37529309 -18813.91411111
entropy T*S EENTRO = 0.05026869
eigenvalues EBANDS = -2132.94687426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36092639 eV
energy without entropy = -383.41119508 energy(sigma->0) = -383.37768262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1150329E-02 (-0.6560783E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1452023 magnetization
Broyden mixing:
rms(total) = 0.10072E-02 rms(broyden)= 0.10059E-02
rms(prec ) = 0.11775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
7.7091 4.0737 2.4505 2.4505 1.3619 1.3619 1.1643 1.1643 0.9539 0.9539
0.9254 0.9254 0.8071 0.8071 0.8615 0.7549 0.3529 0.4500 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.77674275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39285569
PAW double counting = 18959.05110114 -18814.58987113
entropy T*S EENTRO = 0.05034403
eigenvalues EBANDS = -2132.81651273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36207672 eV
energy without entropy = -383.41242075 energy(sigma->0) = -383.37885806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5463983E-03 (-0.1243157E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1451900 magnetization
Broyden mixing:
rms(total) = 0.60653E-03 rms(broyden)= 0.60628E-03
rms(prec ) = 0.75169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
8.1596 4.8388 2.5928 2.5928 1.4941 1.4941 1.3909 0.9979 0.9979 0.9975
0.9975 1.0519 1.0519 0.8049 0.8049 0.7891 0.7891 0.3529 0.4500 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.81790688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39191223
PAW double counting = 18958.65230125 -18814.19114119
entropy T*S EENTRO = 0.05033874
eigenvalues EBANDS = -2132.77487630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36262312 eV
energy without entropy = -383.41296186 energy(sigma->0) = -383.37940270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5879736E-03 (-0.3182648E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1451669 magnetization
Broyden mixing:
rms(total) = 0.34068E-03 rms(broyden)= 0.33998E-03
rms(prec ) = 0.42029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
8.2129 5.1029 2.6093 2.6093 1.5356 1.5356 1.5224 0.9790 0.9790 1.0484
1.0484 1.0926 1.0926 0.8061 0.8061 0.8797 0.8102 0.8102 0.3529 0.4500
0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.86729597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39164505
PAW double counting = 18958.84074308 -18814.37975080
entropy T*S EENTRO = 0.05035704
eigenvalues EBANDS = -2132.72565853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36321109 eV
energy without entropy = -383.41356813 energy(sigma->0) = -383.37999677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1683929E-03 (-0.2926566E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1451560 magnetization
Broyden mixing:
rms(total) = 0.26520E-03 rms(broyden)= 0.26503E-03
rms(prec ) = 0.32620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
8.4958 5.5518 3.0601 2.6667 2.0340 1.6601 1.3405 1.3405 0.9840 0.9840
1.0167 1.0167 1.0712 1.0712 0.8079 0.8079 0.8912 0.7820 0.7820 0.3529
0.4500 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.88130383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39147392
PAW double counting = 18958.47053944 -18814.00960801
entropy T*S EENTRO = 0.05034393
eigenvalues EBANDS = -2132.71157397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36337948 eV
energy without entropy = -383.41372341 energy(sigma->0) = -383.38016079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1492165E-03 (-0.5880607E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1451826 magnetization
Broyden mixing:
rms(total) = 0.22213E-03 rms(broyden)= 0.22130E-03
rms(prec ) = 0.25748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
8.5182 5.6628 3.3038 2.5803 2.2170 1.4129 1.4129 1.4722 1.1948 1.1948
0.9708 0.9708 1.0065 1.0065 0.9730 0.9730 0.8047 0.8047 0.7664 0.7664
0.3529 0.4500 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.89728719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39121032
PAW double counting = 18957.98679862 -18813.52581950
entropy T*S EENTRO = 0.05036236
eigenvalues EBANDS = -2132.69554234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36352870 eV
energy without entropy = -383.41389106 energy(sigma->0) = -383.38031615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3997336E-04 (-0.1369719E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1451924 magnetization
Broyden mixing:
rms(total) = 0.30985E-03 rms(broyden)= 0.30962E-03
rms(prec ) = 0.35035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
8.5977 6.1113 3.7086 2.5649 2.5649 1.7066 1.7066 1.4319 1.4319 0.9750
0.9750 1.0157 1.0157 1.0778 1.0778 0.8064 0.8064 0.3529 0.4500 0.4500
0.9443 0.8683 0.7922 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.90885009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39134772
PAW double counting = 18957.99336721 -18813.53236991
entropy T*S EENTRO = 0.05037087
eigenvalues EBANDS = -2132.68418351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36356867 eV
energy without entropy = -383.41393954 energy(sigma->0) = -383.38035896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4087462E-04 (-0.2128176E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1451746 magnetization
Broyden mixing:
rms(total) = 0.11369E-03 rms(broyden)= 0.11249E-03
rms(prec ) = 0.12197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7463
8.6432 6.4290 3.9742 2.6938 2.5517 1.9749 1.2013 1.2013 1.2027 1.2027
1.2320 1.2320 0.9793 0.9793 0.3529 0.4500 0.4500 0.9793 0.9793 0.8063
0.8063 0.8705 0.8705 0.7980 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.92159158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39151834
PAW double counting = 18958.10028450 -18813.63932954
entropy T*S EENTRO = 0.05035227
eigenvalues EBANDS = -2132.67159257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36360955 eV
energy without entropy = -383.41396182 energy(sigma->0) = -383.38039364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5620188E-05 (-0.5404954E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1451746 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.08504344
-Hartree energ DENC = -21203.92224547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39145993
PAW double counting = 18958.08612318 -18813.62516462
entropy T*S EENTRO = 0.05035117
eigenvalues EBANDS = -2132.67088839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36361517 eV
energy without entropy = -383.41396634 energy(sigma->0) = -383.38039889
--------------------------------------------------------------------------------------------------------
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 -57.5647 2 -57.4056 3 -57.9549 4 -57.6520 5 -57.5407
6 -58.0455 7 -93.0405 8 -93.5044 9 -93.0230 10 -92.7655
11 -92.7582 12 -93.1673 13 -93.5947 14 -93.1320 15 -92.8278
16 -92.7751 17 -79.3479 18 -79.6833 19 -80.4168 20 -80.2288
21 -79.5662 22 -79.8137 23 -80.5196 24 -80.3061 25 -71.9598
26 -72.2153 27 -72.1967 28 -71.9318 29 -72.1555 30 -72.3164
31 -41.6844 32 -41.5903 33 -43.3919 34 -41.2016 35 -41.1579
36 -41.2625 37 -41.7519 38 -41.7865 39 -41.7205 40 -44.7356
41 -44.6685 42 -39.7159 43 -39.7184 44 -39.7139 45 -39.7150
46 -39.7152 47 -39.7918 48 -42.9121 49 -42.9257 50 -42.8457
51 -42.9188 52 -41.8034 53 -41.7214 54 -43.5822 55 -41.4234
56 -41.3969 57 -41.4763 58 -41.8412 59 -41.8668 60 -41.8120
61 -44.8412 62 -44.7611 63 -39.9401 64 -39.8241 65 -39.8517
66 -39.8434 67 -39.7174 68 -39.7966 69 -42.8929 70 -42.8920
71 -43.0310 72 -43.0448
E-fermi : -5.1772 XC(G=0): -1.0268 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0838 2.00000
2 -24.9901 2.00000
3 -24.5360 2.00000
4 -24.4322 2.00000
5 -24.1835 2.00000
6 -24.0418 2.00000
7 -23.6697 2.00000
8 -23.5086 2.00000
9 -20.5363 2.00000
10 -20.5067 2.00000
11 -20.3246 2.00000
12 -20.3149 2.00000
13 -19.5405 2.00000
14 -19.5207 2.00000
15 -17.3348 2.00000
16 -17.2125 2.00000
17 -16.8537 2.00000
18 -16.6836 2.00000
19 -16.4373 2.00000
20 -16.2585 2.00000
21 -13.7306 2.00000
22 -13.5763 2.00000
23 -13.3870 2.00000
24 -13.2066 2.00000
25 -12.7937 2.00000
26 -12.7581 2.00000
27 -12.5805 2.00000
28 -12.4954 2.00000
29 -12.2765 2.00000
30 -12.0979 2.00000
31 -11.7187 2.00000
32 -11.5871 2.00000
33 -11.4385 2.00000
34 -11.3344 2.00000
35 -11.3007 2.00000
36 -11.2600 2.00000
37 -10.5687 2.00000
38 -10.5102 2.00000
39 -10.2818 2.00000
40 -10.1625 2.00000
41 -10.0430 2.00000
42 -9.9101 2.00000
43 -9.8781 2.00000
44 -9.7696 2.00000
45 -9.6626 2.00000
46 -9.6607 2.00000
47 -9.5501 2.00000
48 -9.5257 2.00000
49 -9.4269 2.00000
50 -9.3994 2.00000
51 -9.3150 2.00000
52 -9.2226 2.00000
53 -9.1488 2.00000
54 -9.0742 2.00000
55 -9.0631 2.00000
56 -8.9080 2.00000
57 -8.8355 2.00000
58 -8.6864 2.00000
59 -8.6337 2.00000
60 -8.6201 2.00000
61 -8.4889 2.00000
62 -8.4296 2.00000
63 -8.2080 2.00000
64 -8.1669 2.00000
65 -8.1321 2.00000
66 -8.0506 2.00000
67 -7.9079 2.00000
68 -7.9015 2.00000
69 -7.8666 2.00000
70 -7.7723 2.00000
71 -7.5391 2.00000
72 -7.4602 2.00000
73 -7.4522 2.00000
74 -7.3385 2.00000
75 -7.2061 2.00000
76 -7.1291 2.00000
77 -7.0572 2.00000
78 -7.0154 2.00000
79 -6.8882 2.00000
80 -6.8292 2.00000
81 -6.8025 2.00000
82 -6.7105 2.00000
83 -6.7049 2.00000
84 -6.5370 2.00000
85 -6.1099 2.00000
86 -6.0507 2.00000
87 -5.9191 2.00000
88 -5.8652 2.00001
89 -5.3936 2.06334
90 -5.3775 2.05058
91 -5.3418 1.99146
92 -5.3103 1.89461
93 -0.8349 -0.00000
94 -0.7536 -0.00000
95 -0.3839 -0.00000
96 -0.2936 -0.00000
97 -0.1925 -0.00000
98 -0.1085 -0.00000
99 -0.0372 -0.00000
100 0.0079 -0.00000
101 0.1593 0.00000
102 0.2564 0.00000
103 0.2777 0.00000
104 0.3449 0.00000
105 0.3883 0.00000
106 0.4092 0.00000
107 0.5221 0.00000
108 0.5502 0.00000
109 0.5735 0.00000
110 0.6194 0.00000
111 0.6610 0.00000
112 0.6740 0.00000
113 0.6883 0.00000
114 0.7120 0.00000
115 0.7565 0.00000
116 0.7895 0.00000
117 0.8103 0.00000
118 0.8249 0.00000
119 0.8463 0.00000
120 0.8678 0.00000
121 0.9125 0.00000
122 0.9232 0.00000
123 0.9542 0.00000
124 1.0592 0.00000
125 1.0804 0.00000
126 1.0839 0.00000
127 1.0991 0.00000
128 1.1358 0.00000
129 1.1646 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.101 0.203 -0.040 0.015 0.031 -0.007
-3.069 1.327 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4910.20183 4303.71761 5632.15280 679.68565 -464.72397 1292.45676
Hartree 6875.80852 6436.90955 7891.21172 583.60965 -394.07962 1247.04941
E(xc) -723.91176 -724.28887 -724.07284 0.24129 -0.29396 -0.03374
Local -13776.20037-12730.17357-15492.08882 -1256.72375 837.60572 -2542.34786
n-local -65.29704 -62.37319 -64.30765 -0.23101 -0.18436 -1.80367
augment 10.89650 10.16432 10.05197 -0.34247 1.43540 -0.01247
Kinetic 2746.92903 2742.35965 2723.22718 -5.21507 20.40160 5.70701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8105360 -10.9217542 -11.0629013 1.0242815 0.1608105 1.0154343
in kB -1.5684490 -1.9442874 -1.9694144 0.1823423 0.0286274 0.1807673
external PRESSURE = -1.8273836 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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-.379E+02 -.906E+02 -.713E+02 0.383E+02 0.967E+02 0.770E+02 -.337E+00 -.606E+01 -.572E+01 -.172E-04 -.248E-04 0.424E-04
-.480E+02 0.153E+02 0.518E+02 0.487E+02 -.155E+02 -.548E+02 -.727E+00 0.144E+00 0.300E+01 -.139E-04 -.496E-04 0.422E-04
-.727E+02 0.259E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.243E+01 0.823E+00 -.171E+01 -.847E-04 -.400E-04 0.834E-05
0.361E+02 0.459E+02 0.545E+00 -.387E+02 -.472E+02 0.451E+00 0.264E+01 0.134E+01 -.994E+00 0.106E-03 0.122E-05 0.747E-05
0.547E+01 0.247E+01 0.537E+02 -.602E+01 -.663E+00 -.562E+02 0.541E+00 -.180E+01 0.249E+01 0.735E-04 -.572E-04 0.606E-04
0.338E+02 -.137E+01 -.302E+02 -.362E+02 0.337E+01 0.304E+02 0.231E+01 -.202E+01 -.216E+00 0.163E-03 -.681E-04 0.332E-04
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.615E+02 0.260E+02 0.110E+01 0.287E+01 -.402E+00 0.119E-03 0.813E-04 -.345E-04
-.295E+02 -.574E+02 -.562E+02 0.307E+02 0.642E+02 0.579E+02 -.128E+01 -.683E+01 -.170E+01 -.459E-04 -.240E-03 -.886E-04
-.767E+02 0.576E+02 -.456E+02 0.822E+02 -.617E+02 0.470E+02 -.562E+01 0.412E+01 -.151E+01 -.194E-03 0.127E-03 -.112E-03
-.712E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.155E+01 0.477E+01 -.177E-03 -.353E-05 0.200E-03
-.359E+02 0.837E+02 -.328E+02 0.378E+02 -.891E+02 0.371E+02 -.195E+01 0.539E+01 -.432E+01 -.763E-04 0.249E-03 -.108E-03
-----------------------------------------------------------------------------------------------
0.370E+02 -.571E+02 -.324E+02 0.924E-13 0.995E-13 0.362E-12 -.370E+02 0.571E+02 0.324E+02 0.198E-02 -.443E-02 0.149E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47092 10.53530 4.90374 -0.008872 -0.001243 -0.008011
8.03002 7.93147 4.17361 0.003258 -0.008834 0.003535
4.12288 9.11036 3.42280 0.006318 0.003405 -0.001654
19.36033 12.78968 7.28480 0.055062 -0.009179 0.018471
16.50555 11.63948 7.36827 -0.044470 0.092006 -0.051408
17.83719 15.52299 7.28232 0.001045 -0.009475 -0.000324
8.08812 9.79511 4.27672 -0.025933 -0.006256 -0.010126
5.07021 10.70431 3.68973 -0.010391 0.000413 -0.002800
10.82891 10.78252 5.41693 -0.001730 -0.012937 0.003355
13.47725 9.48040 5.39884 -0.027821 -0.023067 -0.120510
11.25826 8.43364 7.28977 0.011530 0.027016 0.001971
18.18670 11.51454 6.58431 -0.041217 -0.035798 -0.002610
19.26726 14.51781 6.61033 0.027917 -0.011818 -0.010444
19.06161 8.44761 6.51129 0.030951 0.057804 0.089103
17.11381 6.42153 5.45521 0.040884 0.057977 0.096681
16.95720 7.34055 8.37979 0.029980 0.043935 0.113941
8.46497 10.45261 2.80766 -0.008399 -0.004568 -0.020764
9.28403 10.20517 5.34040 0.000779 0.025868 0.021552
5.80506 11.22524 2.27707 -0.010729 0.012618 -0.011508
4.00851 11.92452 4.09588 -0.029206 -0.005454 0.015298
18.06559 11.67505 4.93756 -0.010204 0.018436 0.082518
18.75276 10.00816 6.92976 0.071098 -0.002901 -0.009557
19.14192 14.29619 4.95356 0.010620 0.007735 0.011847
20.69282 15.34542 6.84727 0.020492 0.025236 -0.034200
11.86023 9.51481 6.04348 0.003985 0.009308 -0.055290
10.38588 9.19305 8.57039 0.026701 -0.015298 -0.012116
14.05490 11.11049 5.43135 -0.061252 -0.066559 0.007051
17.70060 7.40964 6.78906 -0.027689 -0.080414 -0.177241
18.01872 7.71720 9.68123 0.067598 0.007979 0.043091
18.16259 5.16760 4.89382 -0.015376 0.012119 0.010184
6.12215 9.96353 5.78092 0.001614 0.000593 0.001966
6.70633 11.55219 5.26553 0.002301 -0.001174 -0.003611
7.70065 10.85992 2.34811 0.006242 -0.006143 0.000684
7.87465 7.47078 5.16077 -0.001109 0.000240 0.000399
8.98135 7.55028 3.77187 -0.003254 -0.000825 0.002122
7.22642 7.59093 3.50283 -0.000157 -0.003648 -0.000200
3.32711 9.23536 2.67242 0.001746 0.000071 -0.000762
3.65670 8.75691 4.35625 0.000445 0.002694 -0.004733
4.79441 8.31336 3.06914 -0.006496 -0.002639 -0.001773
5.24857 11.68444 1.62787 0.006260 -0.005501 0.010992
3.15641 11.67752 4.48678 0.022838 -0.004556 -0.007351
11.32242 11.17972 4.06989 -0.024527 -0.003749 -0.002567
10.79937 11.95787 6.33637 -0.000352 -0.010437 -0.006464
14.22783 8.46155 6.20855 -0.003547 0.076834 -0.052463
13.56266 9.11132 3.95095 -0.064675 -0.078281 0.049145
10.31773 7.45233 6.68235 -0.031834 -0.038466 0.011397
12.44846 7.75258 7.87336 -0.015147 0.001835 0.002312
9.43879 9.52374 8.40136 -0.011297 0.007799 0.007228
10.86764 9.80344 9.22729 -0.015607 -0.003899 -0.007357
14.82592 11.36375 4.81366 -0.021503 0.020909 -0.046525
14.19709 11.53990 6.34422 -0.094220 0.069771 -0.092237
19.21409 12.81107 8.37837 0.066518 0.018810 0.002076
20.38001 12.41450 7.09995 0.105589 0.056088 0.029988
18.44605 12.51285 4.59666 -0.029387 -0.014576 0.015226
16.49037 11.45375 8.45043 0.113007 0.056214 0.045872
15.91024 10.85130 6.88997 -0.080773 -0.008705 0.108160
16.03047 12.61772 7.16043 0.071869 -0.187793 0.077272
17.81452 16.53146 6.84186 0.000845 0.008295 -0.006138
17.89926 15.63398 8.37645 0.006774 -0.000998 -0.001921
16.87411 15.04146 7.05589 0.000136 -0.003626 -0.003765
19.37687 15.04613 4.38475 0.002874 0.005593 -0.016533
20.70301 16.04407 7.51733 0.006098 0.044760 0.031492
19.40578 8.35192 5.06171 0.003474 -0.019120 -0.035798
20.23807 8.04569 7.33610 -0.001282 -0.019322 -0.018570
15.86174 5.78498 5.95089 -0.014343 -0.011537 0.001615
16.86907 7.28163 4.26493 -0.001854 0.010586 -0.014686
15.84413 8.32991 8.48364 -0.000870 -0.011289 -0.002271
16.44401 5.95270 8.55911 -0.007597 -0.022231 -0.006528
18.21135 8.69029 9.91217 -0.012609 -0.081383 -0.019849
18.82879 7.13325 9.88462 -0.068682 0.060463 -0.019228
18.90170 5.39111 4.23193 0.009045 -0.000560 -0.013389
18.44922 4.41239 5.51249 -0.001483 -0.009150 -0.003261
-----------------------------------------------------------------------------------
total drift: -0.021845 -0.023275 -0.009335
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3636151675 eV
energy without entropy= -383.4139663374 energy(sigma->0) = -383.38039889
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.185
5 0.673 1.511 0.017 2.201
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.318 1.948
9 0.678 0.960 0.266 1.904
10 0.680 0.985 0.237 1.902
11 0.679 0.982 0.235 1.896
12 0.667 0.967 0.339 1.972
13 0.672 0.960 0.319 1.952
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.234 1.893
16 0.680 0.981 0.238 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.211
27 0.970 2.228 0.014 3.212
28 0.975 2.195 0.006 3.175
29 0.961 2.239 0.014 3.213
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
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 0.153
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 0.152
68 0.152 0.001 0.000 0.153
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 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 692.940
User time (sec): 621.538
System time (sec): 71.402
Elapsed time (sec): 695.054
Maximum memory used (kb): 1292320.
Average memory used (kb): N/A
Minor page faults: 368931
Major page faults: 0
Voluntary context switches: 12902