iterations/neb0_image04_iter29_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 04:14:19
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.497- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.178- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.563- 48 1.02 49 1.02 11 1.73
27 0.466 0.556 0.358- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.374 0.335- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 0.381 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.313- 27 1.02
51 0.471 0.578 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.620 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.569- 5 1.10
56 0.533 0.543 0.465- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.695 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210380930 0.527753770 0.318282650
0.262288620 0.397491810 0.269588190
0.132111210 0.456527230 0.219628710
0.650143040 0.638261770 0.494306450
0.553956840 0.580525110 0.497011880
0.599908880 0.775230520 0.494124810
0.264253340 0.490672370 0.276434640
0.163673160 0.536218360 0.237346300
0.355658400 0.540040110 0.352623030
0.444585210 0.475333990 0.352626180
0.370046510 0.422779210 0.477130760
0.610741200 0.574407390 0.446913000
0.647538380 0.724841840 0.449371370
0.640732460 0.421616770 0.442940130
0.575784020 0.320301510 0.372397110
0.570677940 0.366084560 0.567521770
0.276793480 0.523532410 0.178439160
0.304171600 0.511127970 0.347408490
0.188118950 0.562107330 0.143026360
0.128317570 0.597278480 0.264479980
0.607716660 0.582674540 0.337240840
0.630312880 0.499553760 0.470761170
0.643376790 0.713885290 0.338911790
0.695101900 0.766261130 0.465071760
0.390330750 0.476981770 0.394256480
0.340909400 0.460619470 0.562503480
0.465795300 0.555601670 0.357647960
0.595340690 0.369501980 0.460910160
0.605882380 0.384878700 0.654371460
0.610776510 0.257542460 0.335024410
0.198732020 0.499164140 0.376753160
0.218227660 0.578603430 0.342407830
0.251324920 0.543968430 0.147871240
0.257109270 0.374474810 0.335409930
0.294011190 0.378482150 0.242801860
0.235512840 0.380502710 0.224815080
0.105600660 0.462779740 0.169573140
0.116552850 0.438844170 0.281819010
0.154477990 0.416669120 0.196018050
0.169609810 0.585221470 0.099868330
0.099925840 0.584858810 0.290438030
0.372127740 0.560004910 0.262774320
0.354589050 0.598887510 0.413776210
0.468916830 0.423355020 0.405694420
0.446857480 0.457511620 0.255945490
0.338623290 0.373651680 0.436717930
0.409591870 0.388589380 0.516206980
0.309296890 0.477094350 0.551407720
0.356913220 0.491083350 0.606424900
0.489613120 0.569668530 0.312980380
0.471277650 0.577531680 0.417913710
0.645802220 0.639617590 0.567342500
0.684206290 0.619551480 0.481870840
0.620293070 0.624750540 0.314990420
0.553919540 0.570923710 0.569198820
0.532585400 0.542780690 0.465129810
0.539137840 0.630151310 0.485192160
0.599162680 0.825658890 0.464755980
0.601979260 0.780761910 0.567066360
0.567818650 0.751111350 0.479009970
0.651246990 0.751359530 0.300958470
0.695460170 0.801215950 0.509812640
0.652224540 0.416620530 0.346173640
0.679909420 0.401254090 0.497724620
0.534019740 0.288280600 0.405225500
0.567604120 0.363100820 0.292803150
0.533427690 0.415407900 0.573833330
0.553531630 0.296605230 0.579111940
0.612448950 0.433467980 0.669243820
0.632911810 0.355840530 0.667549270
0.635388580 0.268579360 0.290724520
0.620282030 0.219682630 0.376172190
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)
0.21038093 0.52775377 0.31828265
0.26228862 0.39749181 0.26958819
0.13211121 0.45652723 0.21962871
0.65014304 0.63826177 0.49430645
0.55395684 0.58052511 0.49701188
0.59990888 0.77523052 0.49412481
0.26425334 0.49067237 0.27643464
0.16367316 0.53621836 0.23734630
0.35565840 0.54004011 0.35262303
0.44458521 0.47533399 0.35262618
0.37004651 0.42277921 0.47713076
0.61074120 0.57440739 0.44691300
0.64753838 0.72484184 0.44937137
0.64073246 0.42161677 0.44294013
0.57578402 0.32030151 0.37239711
0.57067794 0.36608456 0.56752177
0.27679348 0.52353241 0.17843916
0.30417160 0.51112797 0.34740849
0.18811895 0.56210733 0.14302636
0.12831757 0.59727848 0.26447998
0.60771666 0.58267454 0.33724084
0.63031288 0.49955376 0.47076117
0.64337679 0.71388529 0.33891179
0.69510190 0.76626113 0.46507176
0.39033075 0.47698177 0.39425648
0.34090940 0.46061947 0.56250348
0.46579530 0.55560167 0.35764796
0.59534069 0.36950198 0.46091016
0.60588238 0.38487870 0.65437146
0.61077651 0.25754246 0.33502441
0.19873202 0.49916414 0.37675316
0.21822766 0.57860343 0.34240783
0.25132492 0.54396843 0.14787124
0.25710927 0.37447481 0.33540993
0.29401119 0.37848215 0.24280186
0.23551284 0.38050271 0.22481508
0.10560066 0.46277974 0.16957314
0.11655285 0.43884417 0.28181901
0.15447799 0.41666912 0.19601805
0.16960981 0.58522147 0.09986833
0.09992584 0.58485881 0.29043803
0.37212774 0.56000491 0.26277432
0.35458905 0.59888751 0.41377621
0.46891683 0.42335502 0.40569442
0.44685748 0.45751162 0.25594549
0.33862329 0.37365168 0.43671793
0.40959187 0.38858938 0.51620698
0.30929689 0.47709435 0.55140772
0.35691322 0.49108335 0.60642490
0.48961312 0.56966853 0.31298038
0.47127765 0.57753168 0.41791371
0.64580222 0.63961759 0.56734250
0.68420629 0.61955148 0.48187084
0.62029307 0.62475054 0.31499042
0.55391954 0.57092371 0.56919882
0.53258540 0.54278069 0.46512981
0.53913784 0.63015131 0.48519216
0.59916268 0.82565889 0.46475598
0.60197926 0.78076191 0.56706636
0.56781865 0.75111135 0.47900997
0.65124699 0.75135953 0.30095847
0.69546017 0.80121595 0.50981264
0.65222454 0.41662053 0.34617364
0.67990942 0.40125409 0.49772462
0.53401974 0.28828060 0.40522550
0.56760412 0.36310082 0.29280315
0.53342769 0.41540790 0.57383333
0.55353163 0.29660523 0.57911194
0.61244895 0.43346798 0.66924382
0.63291181 0.35584053 0.66754927
0.63538858 0.26857936 0.29072452
0.62028203 0.21968263 0.37617219
position of ions in cartesian coordinates (Angst):
6.31142790 10.55507540 4.77423975
7.86865860 7.94983620 4.04382285
3.96333630 9.13054460 3.29443065
19.50429120 12.76523540 7.41459675
16.61870520 11.61050220 7.45517820
17.99726640 15.50461040 7.41187215
7.92760020 9.81344740 4.14651960
4.91019480 10.72436720 3.56019450
10.66975200 10.80080220 5.28934545
13.33755630 9.50667980 5.28939270
11.10139530 8.45558420 7.15696140
18.32223600 11.48814780 6.70369500
19.42615140 14.49683680 6.74057055
19.22197380 8.43233540 6.64410195
17.27352060 6.40603020 5.58595665
17.12033820 7.32169120 8.51282655
8.30380440 10.47064820 2.67658740
9.12514800 10.22255940 5.21112735
5.64356850 11.24214660 2.14539540
3.84952710 11.94556960 3.96719970
18.23149980 11.65349080 5.05861260
18.90938640 9.99107520 7.06141755
19.30130370 14.27770580 5.08367685
20.85305700 15.32522260 6.97607640
11.70992250 9.53963540 5.91384720
10.22728200 9.21238940 8.43755220
13.97385900 11.11203340 5.36471940
17.86022070 7.39003960 6.91365240
18.17647140 7.69757400 9.81557190
18.32329530 5.15084920 5.02536615
5.96196060 9.98328280 5.65129740
6.54682980 11.57206860 5.13611745
7.53974760 10.87936860 2.21806860
7.71327810 7.48949620 5.03114895
8.82033570 7.56964300 3.64202790
7.06538520 7.61005420 3.37222620
3.16801980 9.25559480 2.54359710
3.49658550 8.77688340 4.22728515
4.63433970 8.33338240 2.94027075
5.08829430 11.70442940 1.49802495
2.99777520 11.69717620 4.35657045
11.16383220 11.20009820 3.94161480
10.63767150 11.97775020 6.20664315
14.06750490 8.46710040 6.08541630
13.40572440 9.15023240 3.83918235
10.15869870 7.47303360 6.55076895
12.28775610 7.77178760 7.74310470
9.27890670 9.54188700 8.27111580
10.70739660 9.82166700 9.09637350
14.68839360 11.39337060 4.69470570
14.13832950 11.55063360 6.26870565
19.37406660 12.79235180 8.51013750
20.52618870 12.39102960 7.22806260
18.60879210 12.49501080 4.72485630
16.61758620 11.41847420 8.53798230
15.97756200 10.85561380 6.97694715
16.17413520 12.60302620 7.27788240
17.97488040 16.51317780 6.97133970
18.05937780 15.61523820 8.50599540
17.03455950 15.02222700 7.18514955
19.53740970 15.02719060 4.51437705
20.86380510 16.02431900 7.64718960
19.56673620 8.33241060 5.19260460
20.39728260 8.02508180 7.46586930
16.02059220 5.76561200 6.07838250
17.02812360 7.26201640 4.39204725
16.00283070 8.30815800 8.60749995
16.60594890 5.93210460 8.68667910
18.37346850 8.66935960 10.03865730
18.98735430 7.11681060 10.01323905
19.06165740 5.37158720 4.36086780
18.60846090 4.39365260 5.64258285
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 1428 (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) : 0.1449320E+04 (-0.4420049E+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 = 14400.74832371
-Hartree energ DENC = -19918.76602312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92718423
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00998725
eigenvalues EBANDS = -1102.44987558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.31954866 eV
energy without entropy = 1449.30956142 energy(sigma->0) = 1449.31621958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224231E+04 (-0.1149391E+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 = 14400.74832371
-Hartree energ DENC = -19918.76602312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92718423
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05508715
eigenvalues EBANDS = -2326.72558151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.08894264 eV
energy without entropy = 225.03385549 energy(sigma->0) = 225.07058025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5875269E+03 (-0.5842331E+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 = 14400.74832371
-Hartree energ DENC = -19918.76602312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92718423
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02195203
eigenvalues EBANDS = -2914.21929990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.43791087 eV
energy without entropy = -362.45986290 energy(sigma->0) = -362.44522822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7086877E+02 (-0.7060863E+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 = 14400.74832371
-Hartree energ DENC = -19918.76602312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92718423
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927165
eigenvalues EBANDS = -2985.10539294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30668429 eV
energy without entropy = -433.34595594 energy(sigma->0) = -433.31977484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1586765E+01 (-0.1584334E+01)
number of electron 184.0000078 magnetization
augmentation part 8.2836338 magnetization
Broyden mixing:
rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -19918.76602312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.92718423
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950866
eigenvalues EBANDS = -2986.69239480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89344914 eV
energy without entropy = -434.93295781 energy(sigma->0) = -434.90661870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586655E+02 (-0.1475825E+02)
number of electron 184.0000064 magnetization
augmentation part 6.3907690 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20347.06539422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.20503255
PAW double counting = 10122.24566958 -9976.75191124
entropy T*S EENTRO = 0.04816499
eigenvalues EBANDS = -2532.69848590
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02689494 eV
energy without entropy = -389.07505993 energy(sigma->0) = -389.04294993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3447849E+01 (-0.1354510E+01)
number of electron 184.0000062 magnetization
augmentation part 6.0988964 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20489.98667199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39906091
PAW double counting = 15016.92524625 -14872.15282519
entropy T*S EENTRO = 0.02809032
eigenvalues EBANDS = -2393.78197600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57904639 eV
energy without entropy = -385.60713671 energy(sigma->0) = -385.58840983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1462370E+01 (-0.2254534E+00)
number of electron 184.0000063 magnetization
augmentation part 6.1953015 magnetization
Broyden mixing:
rms(total) = 0.43589E+00 rms(broyden)= 0.43581E+00
rms(prec ) = 0.45519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.2673 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20563.29540355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36405446
PAW double counting = 17228.01296685 -17083.45022401
entropy T*S EENTRO = 0.03594976
eigenvalues EBANDS = -2322.77404901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11667619 eV
energy without entropy = -384.15262595 energy(sigma->0) = -384.12865945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5413562E+00 (-0.1626088E+00)
number of electron 184.0000062 magnetization
augmentation part 6.1680221 magnetization
Broyden mixing:
rms(total) = 0.13017E+00 rms(broyden)= 0.13003E+00
rms(prec ) = 0.14858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
2.2896 1.1063 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20645.70908695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52815754
PAW double counting = 18915.56225203 -18771.30664048
entropy T*S EENTRO = 0.01945848
eigenvalues EBANDS = -2243.65948989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57531997 eV
energy without entropy = -383.59477845 energy(sigma->0) = -383.58180613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7849711E-01 (-0.1839426E-01)
number of electron 184.0000062 magnetization
augmentation part 6.1589155 magnetization
Broyden mixing:
rms(total) = 0.91023E-01 rms(broyden)= 0.90944E-01
rms(prec ) = 0.10760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
2.2996 1.1549 0.9887 0.9122 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20663.24874614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98834785
PAW double counting = 18984.54939835 -18840.26509412
entropy T*S EENTRO = 0.03569167
eigenvalues EBANDS = -2226.54644976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49682286 eV
energy without entropy = -383.53251453 energy(sigma->0) = -383.50872008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2915198E-01 (-0.1178073E-01)
number of electron 184.0000062 magnetization
augmentation part 6.1548036 magnetization
Broyden mixing:
rms(total) = 0.77774E-01 rms(broyden)= 0.77673E-01
rms(prec ) = 0.94552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
2.2030 1.4571 1.1143 1.1143 0.8333 0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20675.67905052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24258194
PAW double counting = 19005.29250592 -18860.97023001
entropy T*S EENTRO = 0.04360553
eigenvalues EBANDS = -2214.38711304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46767088 eV
energy without entropy = -383.51127641 energy(sigma->0) = -383.48220606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.8468487E-02 (-0.2451339E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1577170 magnetization
Broyden mixing:
rms(total) = 0.84692E-01 rms(broyden)= 0.84514E-01
rms(prec ) = 0.97148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
2.0801 1.8565 1.0589 1.0589 0.7811 0.7811 0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20689.71646991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45116083
PAW double counting = 18982.91483054 -18838.54071860
entropy T*S EENTRO = 0.04013297
eigenvalues EBANDS = -2200.59816753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45920239 eV
energy without entropy = -383.49933536 energy(sigma->0) = -383.47258005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1436128E-01 (-0.1514401E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1527373 magnetization
Broyden mixing:
rms(total) = 0.76135E-01 rms(broyden)= 0.75883E-01
rms(prec ) = 0.88729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
2.0772 2.0772 1.0969 1.0969 0.8678 0.8678 0.4233 0.4233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20697.79575447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60471099
PAW double counting = 18980.96319993 -18836.57503467
entropy T*S EENTRO = 0.04464093
eigenvalues EBANDS = -2192.67663313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44484111 eV
energy without entropy = -383.48948205 energy(sigma->0) = -383.45972142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1210484E-01 (-0.1005012E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1527926 magnetization
Broyden mixing:
rms(total) = 0.58045E-01 rms(broyden)= 0.57864E-01
rms(prec ) = 0.68214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
2.5673 2.5673 1.0631 1.0631 1.0005 1.0005 0.6749 0.4362 0.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20707.70160649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76351757
PAW double counting = 18978.26755395 -18833.85728500
entropy T*S EENTRO = 0.04476781
eigenvalues EBANDS = -2182.93971342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43273627 eV
energy without entropy = -383.47750408 energy(sigma->0) = -383.44765887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3923466E-02 (-0.1942974E-02)
number of electron 184.0000062 magnetization
augmentation part 6.1495751 magnetization
Broyden mixing:
rms(total) = 0.53299E-01 rms(broyden)= 0.53069E-01
rms(prec ) = 0.61236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
2.9774 2.5702 0.9570 0.9570 1.0919 1.0919 1.0111 0.4677 0.4677 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20725.52238711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01268333
PAW double counting = 18946.80674405 -18802.35723948
entropy T*S EENTRO = 0.04496151
eigenvalues EBANDS = -2165.40360440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42881281 eV
energy without entropy = -383.47377431 energy(sigma->0) = -383.44379997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1363236E-03 (-0.4066331E-02)
number of electron 184.0000062 magnetization
augmentation part 6.1494703 magnetization
Broyden mixing:
rms(total) = 0.18836E-01 rms(broyden)= 0.18680E-01
rms(prec ) = 0.24575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
3.2498 2.5142 0.9664 0.9664 1.0983 1.0983 0.9897 0.8159 0.4735 0.4735
0.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20733.39040373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11972177
PAW double counting = 18942.39978432 -18797.94244314
entropy T*S EENTRO = 0.04413730
eigenvalues EBANDS = -2157.64950231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42867648 eV
energy without entropy = -383.47281378 energy(sigma->0) = -383.44338891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6399017E-02 (-0.2975417E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1483334 magnetization
Broyden mixing:
rms(total) = 0.15085E-01 rms(broyden)= 0.15081E-01
rms(prec ) = 0.19794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
3.7097 2.4602 1.0146 1.0146 1.2215 1.2215 1.2730 0.8759 0.8759 0.4668
0.4668 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20738.94215493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16851939
PAW double counting = 18932.88694135 -18788.42652585
entropy T*S EENTRO = 0.04453108
eigenvalues EBANDS = -2152.15641585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43507550 eV
energy without entropy = -383.47960658 energy(sigma->0) = -383.44991919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1222322E-01 (-0.3176904E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1470163 magnetization
Broyden mixing:
rms(total) = 0.12118E-01 rms(broyden)= 0.12055E-01
rms(prec ) = 0.14793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
4.4223 2.5094 2.2191 1.0368 1.0368 1.1561 1.0002 1.0002 0.8453 0.8453
0.4679 0.4679 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20747.85213760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23183794
PAW double counting = 18922.00713794 -18777.54520454
entropy T*S EENTRO = 0.04570062
eigenvalues EBANDS = -2143.32466238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44729872 eV
energy without entropy = -383.49299934 energy(sigma->0) = -383.46253226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9745925E-02 (-0.2403528E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1474257 magnetization
Broyden mixing:
rms(total) = 0.86582E-02 rms(broyden)= 0.86453E-02
rms(prec ) = 0.10355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3351
4.6975 2.4721 2.3975 1.0522 1.0522 1.1917 1.0241 1.0241 0.8999 0.8999
0.6605 0.4669 0.4669 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20753.48909608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25002693
PAW double counting = 18913.98094873 -18769.51716123
entropy T*S EENTRO = 0.04770032
eigenvalues EBANDS = -2137.71949262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45704465 eV
energy without entropy = -383.50474497 energy(sigma->0) = -383.47294476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5170112E-02 (-0.1172145E-03)
number of electron 184.0000062 magnetization
augmentation part 6.1476062 magnetization
Broyden mixing:
rms(total) = 0.87071E-02 rms(broyden)= 0.86952E-02
rms(prec ) = 0.10294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
4.7740 2.5196 2.3893 1.0587 1.0587 1.1050 1.0302 1.0302 0.8096 0.8096
0.6944 0.6944 0.4679 0.4679 0.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20754.88911098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24913981
PAW double counting = 18916.69944354 -18772.23538297
entropy T*S EENTRO = 0.04946611
eigenvalues EBANDS = -2136.32579958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46221476 eV
energy without entropy = -383.51168087 energy(sigma->0) = -383.47870346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2766810E-03 (-0.2164383E-04)
number of electron 184.0000062 magnetization
augmentation part 6.1475936 magnetization
Broyden mixing:
rms(total) = 0.97693E-02 rms(broyden)= 0.97673E-02
rms(prec ) = 0.11364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
4.7730 2.5223 2.3880 1.0609 1.0609 1.1046 1.0299 1.0299 0.8095 0.8095
0.6994 0.6994 0.4678 0.4678 0.3864 0.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20755.01889158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25012064
PAW double counting = 18917.28971410 -18772.82570854
entropy T*S EENTRO = 0.04980467
eigenvalues EBANDS = -2136.19756003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46249144 eV
energy without entropy = -383.51229611 energy(sigma->0) = -383.47909300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) : 0.8591400E-05 (-0.1106980E-05)
number of electron 184.0000062 magnetization
augmentation part 6.1475936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.74832371
-Hartree energ DENC = -20755.01857691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24989954
PAW double counting = 18917.16071657 -18772.69670414
entropy T*S EENTRO = 0.04973674
eigenvalues EBANDS = -2136.19758395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46248285 eV
energy without entropy = -383.51221959 energy(sigma->0) = -383.47906176
--------------------------------------------------------------------------------------------------------
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 -57.5877 2 -57.4279 3 -57.9755 4 -57.6739 5 -57.5808
6 -58.0506 7 -93.0683 8 -93.5263 9 -93.0491 10 -92.7873
11 -92.7719 12 -93.2000 13 -93.6018 14 -93.1602 15 -92.8284
16 -92.8481 17 -79.3711 18 -79.7089 19 -80.4382 20 -80.2536
21 -79.5472 22 -79.8428 23 -80.5278 24 -80.3208 25 -71.9694
26 -72.2171 27 -72.2457 28 -71.9529 29 -72.2542 30 -72.3331
31 -41.7058 32 -41.6108 33 -43.4161 34 -41.2245 35 -41.1805
36 -41.2851 37 -41.7723 38 -41.8088 39 -41.7409 40 -44.7644
41 -44.6989 42 -39.7431 43 -39.7296 44 -39.7029 45 -39.7525
46 -39.7239 47 -39.8070 48 -42.9168 49 -42.9349 50 -42.8886
51 -42.9554 52 -41.8008 53 -41.7134 54 -43.5778 55 -41.4174
56 -41.3609 57 -41.5038 58 -41.8423 59 -41.8697 60 -41.8176
61 -44.8475 62 -44.7601 63 -39.9374 64 -39.8800 65 -39.8516
66 -39.8382 67 -39.7787 68 -39.8460 69 -43.0283 70 -43.0314
71 -43.0258 72 -43.0457
E-fermi : -5.1861 XC(G=0): -1.1676 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0889 2.00000
2 -25.0137 2.00000
3 -24.5393 2.00000
4 -24.4583 2.00000
5 -24.1928 2.00000
6 -24.0621 2.00000
7 -23.6842 2.00000
8 -23.5314 2.00000
9 -20.5509 2.00000
10 -20.5153 2.00000
11 -20.3937 2.00000
12 -20.3213 2.00000
13 -19.5741 2.00000
14 -19.5286 2.00000
15 -17.3266 2.00000
16 -17.2348 2.00000
17 -16.8415 2.00000
18 -16.7057 2.00000
19 -16.4352 2.00000
20 -16.2806 2.00000
21 -13.7431 2.00000
22 -13.5982 2.00000
23 -13.4004 2.00000
24 -13.2283 2.00000
25 -12.8034 2.00000
26 -12.7970 2.00000
27 -12.5868 2.00000
28 -12.5182 2.00000
29 -12.2921 2.00000
30 -12.1307 2.00000
31 -11.7422 2.00000
32 -11.6199 2.00000
33 -11.4487 2.00000
34 -11.4084 2.00000
35 -11.3523 2.00000
36 -11.3040 2.00000
37 -10.5960 2.00000
38 -10.5181 2.00000
39 -10.2777 2.00000
40 -10.1808 2.00000
41 -10.0399 2.00000
42 -9.9313 2.00000
43 -9.8791 2.00000
44 -9.7912 2.00000
45 -9.6824 2.00000
46 -9.6619 2.00000
47 -9.5590 2.00000
48 -9.5212 2.00000
49 -9.4525 2.00000
50 -9.3940 2.00000
51 -9.3140 2.00000
52 -9.2314 2.00000
53 -9.1697 2.00000
54 -9.1125 2.00000
55 -9.0862 2.00000
56 -8.9390 2.00000
57 -8.8378 2.00000
58 -8.7169 2.00000
59 -8.6698 2.00000
60 -8.6412 2.00000
61 -8.4944 2.00000
62 -8.4511 2.00000
63 -8.2458 2.00000
64 -8.1907 2.00000
65 -8.1354 2.00000
66 -8.0739 2.00000
67 -7.9480 2.00000
68 -7.9263 2.00000
69 -7.8838 2.00000
70 -7.7972 2.00000
71 -7.5601 2.00000
72 -7.4701 2.00000
73 -7.4610 2.00000
74 -7.3563 2.00000
75 -7.2278 2.00000
76 -7.1270 2.00000
77 -7.0733 2.00000
78 -7.0396 2.00000
79 -6.9039 2.00000
80 -6.8505 2.00000
81 -6.8010 2.00000
82 -6.7352 2.00000
83 -6.7319 2.00000
84 -6.5657 2.00000
85 -6.1260 2.00000
86 -6.0774 2.00000
87 -5.9498 2.00000
88 -5.8892 2.00001
89 -5.4791 2.05836
90 -5.3961 2.05910
91 -5.3489 1.98703
92 -5.3195 1.89550
93 -0.8246 -0.00000
94 -0.7294 -0.00000
95 -0.3663 -0.00000
96 -0.3131 -0.00000
97 -0.2049 -0.00000
98 -0.0783 -0.00000
99 -0.0235 -0.00000
100 -0.0031 -0.00000
101 0.1316 -0.00000
102 0.1604 0.00000
103 0.2369 0.00000
104 0.2908 0.00000
105 0.3480 0.00000
106 0.3663 0.00000
107 0.3909 0.00000
108 0.4235 0.00000
109 0.4936 0.00000
110 0.5287 0.00000
111 0.5516 0.00000
112 0.5829 0.00000
113 0.6111 0.00000
114 0.6410 0.00000
115 0.6711 0.00000
116 0.6924 0.00000
117 0.7249 0.00000
118 0.7353 0.00000
119 0.7589 0.00000
120 0.7677 0.00000
121 0.8211 0.00000
122 0.8326 0.00000
123 0.8837 0.00000
124 0.8946 0.00000
125 0.9118 0.00000
126 0.9644 0.00000
127 1.0119 0.00000
128 1.0146 0.00000
129 1.0597 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.102 0.202 -0.038 0.015 0.031 -0.006
-3.072 1.329 -0.077 -0.160 0.036 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -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 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 4988.34907 3986.28997 5426.09649 643.95529 -455.70108 1345.80977
Hartree 6966.26534 6120.59422 7671.74564 545.53400 -384.43380 1297.54413
E(xc) -723.83881 -724.13485 -723.93144 0.26333 -0.29847 -0.07247
Local -13945.85176-12096.08155-15065.38805 -1182.01656 818.61656 -2645.57276
n-local -65.38082 -62.87577 -64.60347 -0.01725 -0.16719 -1.33872
augment 10.95231 10.20111 10.07332 -0.35478 1.45696 -0.04268
Kinetic 2746.38729 2742.24846 2721.97064 -6.98744 20.58590 4.15822
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3546284 -10.9956565 -11.2741220 0.3765978 0.0588885 0.4854918
in kB -1.8433279 -1.9574435 -2.0070158 0.0670418 0.0104833 0.0864271
external PRESSURE = -1.9359291 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
-----------------------------------------------------------------------------------------------
0.977E+02 -.311E+02 -.107E+03 -.966E+02 0.297E+02 0.103E+03 -.118E+01 0.136E+01 0.328E+01 0.215E-01 -.530E-02 0.106E-01
0.567E+02 0.183E+03 0.274E+02 -.564E+02 -.180E+03 -.272E+02 -.316E+00 -.301E+01 -.284E+00 0.202E-01 0.102E-01 0.136E-01
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.246E+00 0.684E-02 -.376E-02 0.253E-02
-.130E+03 -.302E+02 -.105E+03 0.128E+03 0.304E+02 0.102E+03 0.263E+01 -.243E+00 0.259E+01 -.488E-02 0.272E-01 -.778E-02
0.722E+02 -.606E+02 -.958E+02 -.694E+02 0.600E+02 0.947E+02 -.282E+01 0.566E+00 0.120E+01 -.341E-01 0.302E-01 -.198E-01
0.531E+02 -.150E+03 -.630E+02 -.509E+02 0.148E+03 0.618E+02 -.219E+01 0.166E+01 0.124E+01 -.163E-01 0.170E-01 0.375E-02
0.831E+02 0.549E+02 -.109E+01 -.853E+02 -.567E+02 -.472E+00 0.219E+01 0.181E+01 0.155E+01 0.284E-01 -.435E-03 0.185E-01
0.116E+03 0.230E+02 -.215E+02 -.116E+03 -.258E+02 0.232E+02 0.150E+00 0.288E+01 -.166E+01 0.134E-01 -.408E-02 0.539E-02
-.234E+02 -.159E+03 0.260E+02 0.251E+02 0.162E+03 -.273E+02 -.163E+01 -.242E+01 0.124E+01 0.120E-01 -.488E-01 0.387E-01
-.477E+02 0.967E+02 0.765E+02 0.493E+02 -.975E+02 -.774E+02 -.158E+01 0.784E+00 0.816E+00 -.953E-01 -.126E-01 0.718E-02
0.166E+02 0.163E+03 -.765E+02 -.168E+02 -.165E+03 0.778E+02 0.202E+00 0.216E+01 -.133E+01 -.481E-01 0.775E-01 0.255E-01
-.366E+02 -.505E+02 -.468E+02 0.348E+02 0.533E+02 0.474E+02 0.177E+01 -.284E+01 -.613E+00 -.163E-01 0.318E-01 -.249E-01
-.410E+02 -.894E+02 -.559E+02 0.390E+02 0.890E+02 0.586E+02 0.199E+01 0.404E+00 -.263E+01 -.833E-02 0.143E-01 -.229E-02
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.517E+02 -.196E+01 0.221E+01 0.150E+01 0.131E-01 0.237E-01 -.740E-01
0.531E+02 0.101E+03 0.885E+02 -.549E+02 -.101E+03 -.901E+02 0.185E+01 0.348E+00 0.160E+01 -.299E-01 -.159E-01 -.501E-01
0.747E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.140E+01 0.196E+00 -.201E+01 -.994E-01 -.164E-01 -.103E+00
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0.750E+02 -.563E+02 -.104E+03 -.820E+02 0.535E+02 0.121E+03 0.694E+01 0.281E+01 -.176E+02 0.642E-01 -.249E-01 0.474E-01
0.640E+02 -.111E+03 0.243E+03 -.303E+02 0.103E+03 -.241E+03 -.338E+02 0.875E+01 -.166E+01 0.136E-01 -.975E-02 0.620E-02
0.233E+03 -.228E+03 -.522E+02 -.217E+03 0.261E+03 0.437E+02 -.159E+02 -.332E+02 0.846E+01 0.112E-01 -.274E-02 0.610E-02
-.315E+02 0.209E+02 0.292E+03 0.157E+02 -.495E+02 -.311E+03 0.158E+02 0.286E+02 0.183E+02 -.264E-01 0.234E-01 -.255E-01
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0.970E+02 0.413E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.112E+01 0.152E+02 -.315E+01 -.103E-01 -.191E-01 -.851E-02
0.128E+02 -.123E+03 0.714E+02 -.271E+02 0.123E+03 -.767E+02 0.143E+02 -.857E+00 0.531E+01 -.602E-01 -.300E-01 -.879E-03
-.394E+02 0.129E+03 0.500E-01 0.383E+02 -.130E+03 0.487E+00 0.111E+01 0.686E+00 -.324E+00 -.305E-01 -.111E-01 -.138E+00
-.677E+02 0.790E+02 -.211E+03 0.544E+02 -.843E+02 0.217E+03 0.133E+02 0.532E+01 -.596E+01 0.133E-01 0.178E-01 -.396E-01
-.728E+02 0.183E+03 0.100E+03 0.589E+02 -.184E+03 -.106E+03 0.139E+02 0.116E+01 0.592E+01 -.719E-02 -.297E-01 -.373E-01
0.439E+02 0.277E+02 -.719E+02 -.455E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 0.511E-02 0.247E-03 0.244E-02
0.899E+01 -.738E+02 -.427E+02 -.786E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.413E-02 -.360E-02 0.285E-02
0.451E+02 -.468E+02 0.772E+02 -.513E+02 0.502E+02 -.811E+02 0.613E+01 -.340E+01 0.392E+01 0.475E-02 -.280E-02 0.182E-02
0.264E+02 0.632E+02 -.495E+02 -.272E+02 -.655E+02 0.543E+02 0.719E+00 0.229E+01 -.482E+01 0.560E-02 0.345E-02 0.238E-02
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.189E+01 0.197E+01 0.190E-02 0.380E-02 0.444E-02
0.493E+02 0.582E+02 0.412E+02 -.531E+02 -.599E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.429E-02 0.111E-02 0.226E-02
0.717E+02 0.143E+02 0.469E+02 -.755E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 -.134E-02 -.971E-03 -.203E-02
0.565E+02 0.405E+02 -.475E+02 -.588E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.594E-03 -.192E-02 0.338E-02
0.287E+01 0.677E+02 0.277E+02 0.370E+00 -.717E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.247E-02 -.208E-02 -.421E-03
0.642E+02 -.602E+02 0.932E+02 -.688E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 -.158E-03 0.108E-02 -.428E-02
0.113E+03 0.422E+00 -.449E+02 -.120E+03 -.231E+01 0.482E+02 0.737E+01 0.188E+01 -.335E+01 -.467E-02 -.481E-03 0.410E-02
-.120E+02 -.344E+02 0.487E+02 0.131E+02 0.353E+02 -.516E+02 -.103E+01 -.865E+00 0.286E+01 -.237E-02 -.779E-02 0.949E-02
0.831E+01 -.627E+02 -.272E+02 -.836E+01 0.651E+02 0.291E+02 0.554E-01 -.244E+01 -.189E+01 -.502E-03 -.140E-01 0.317E-02
-.124E+02 0.409E+02 -.864E+01 0.139E+02 -.430E+02 0.102E+02 -.148E+01 0.211E+01 -.160E+01 -.215E-01 0.586E-02 -.593E-02
-.635E+01 0.231E+02 0.567E+02 0.648E+01 -.239E+02 -.596E+02 -.132E+00 0.741E+00 0.298E+01 -.120E-01 0.209E-02 0.533E-02
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.371E+00 0.194E+01 0.205E+01 0.125E+01 0.258E-02 0.181E-01 0.951E-02
-.164E+02 0.439E+02 -.318E+02 0.189E+02 -.454E+02 0.330E+02 -.247E+01 0.145E+01 -.123E+01 -.244E-01 0.162E-01 -.556E-02
0.861E+02 -.191E+02 -.261E+02 -.929E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.114E+01 0.408E-01 -.136E-01 0.602E-02
-.184E+02 -.432E+02 -.786E+02 0.218E+02 0.475E+02 0.834E+02 -.338E+01 -.421E+01 -.472E+01 -.248E-01 -.246E-01 -.292E-01
-.417E+02 -.373E+02 0.688E+02 0.466E+02 0.393E+02 -.736E+02 -.496E+01 -.203E+01 0.478E+01 -.753E-03 0.168E-02 -.106E-01
0.179E+01 -.543E+02 -.596E+02 -.725E+00 0.574E+02 0.659E+02 -.108E+01 -.316E+01 -.636E+01 -.113E-01 0.262E-02 0.903E-02
-.207E+02 -.105E+02 -.859E+02 0.201E+02 0.106E+02 0.911E+02 0.584E+00 -.858E-01 -.523E+01 -.880E-03 0.938E-02 -.530E-03
-.941E+02 0.160E+02 -.774E+01 0.990E+02 -.178E+02 0.690E+01 -.490E+01 0.182E+01 0.847E+00 0.115E-03 0.736E-02 -.192E-02
-.371E+02 -.625E+02 0.752E+02 0.401E+02 0.693E+02 -.781E+02 -.303E+01 -.683E+01 0.293E+01 -.364E-02 0.272E-02 -.436E-02
0.136E+02 -.484E+01 -.821E+02 -.136E+02 0.387E+01 0.874E+02 0.586E-01 0.967E+00 -.530E+01 -.103E-01 0.129E-01 -.452E-02
0.389E+02 0.253E+02 0.391E+01 -.420E+02 -.290E+02 -.621E+01 0.316E+01 0.375E+01 0.236E+01 -.972E-02 0.725E-02 -.554E-02
0.398E+02 -.661E+02 -.104E+02 -.419E+02 0.708E+02 0.960E+01 0.217E+01 -.478E+01 0.839E+00 -.658E-02 0.406E-02 -.172E-02
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.168E+00 -.493E+01 0.213E+01 -.413E-02 0.683E-02 -.489E-03
0.400E+01 -.356E+02 -.735E+02 -.376E+01 0.362E+02 0.788E+02 -.230E+00 -.559E+00 -.532E+01 -.383E-02 0.499E-02 0.493E-02
0.618E+02 -.152E+02 -.416E+00 -.666E+02 0.128E+02 -.685E+00 0.475E+01 0.232E+01 0.110E+01 -.696E-02 0.359E-02 0.180E-05
-.354E+02 -.891E+02 0.868E+02 0.374E+02 0.954E+02 -.919E+02 -.201E+01 -.628E+01 0.504E+01 -.887E-03 0.528E-02 -.519E-02
-.374E+02 -.902E+02 -.712E+02 0.378E+02 0.962E+02 0.769E+02 -.340E+00 -.604E+01 -.570E+01 0.738E-03 0.821E-02 0.470E-02
-.469E+02 0.151E+02 0.514E+02 0.476E+02 -.153E+02 -.543E+02 -.720E+00 0.156E+00 0.298E+01 0.311E-03 0.962E-03 -.975E-02
-.716E+02 0.257E+02 -.192E+02 0.741E+02 -.266E+02 0.209E+02 -.244E+01 0.841E+00 -.170E+01 0.139E-01 0.150E-02 -.163E-01
0.369E+02 0.444E+02 0.217E-01 -.396E+02 -.457E+02 0.976E+00 0.263E+01 0.134E+01 -.980E+00 -.795E-02 -.355E-02 -.124E-01
0.650E+01 0.172E+01 0.527E+02 -.704E+01 0.725E-01 -.552E+02 0.540E+00 -.178E+01 0.249E+01 -.665E-02 -.142E-02 -.681E-02
0.364E+02 -.228E+01 -.283E+02 -.387E+02 0.427E+01 0.286E+02 0.232E+01 -.201E+01 -.191E+00 -.296E-01 0.110E-01 -.151E-01
0.181E+02 0.575E+02 -.251E+02 -.191E+02 -.604E+02 0.255E+02 0.110E+01 0.286E+01 -.382E+00 -.188E-01 -.182E-01 -.127E-01
-.287E+02 -.580E+02 -.553E+02 0.300E+02 0.648E+02 0.569E+02 -.133E+01 -.688E+01 -.167E+01 0.640E-02 0.480E-01 0.130E-01
-.762E+02 0.573E+02 -.450E+02 0.818E+02 -.615E+02 0.465E+02 -.568E+01 0.414E+01 -.148E+01 0.377E-01 -.271E-01 0.111E-01
-.704E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.514E+01 -.153E+01 0.478E+01 0.700E-02 -.307E-02 -.121E-01
-.352E+02 0.834E+02 -.329E+02 0.371E+02 -.888E+02 0.372E+02 -.194E+01 0.540E+01 -.430E+01 0.272E-02 -.160E-01 -.154E-02
-----------------------------------------------------------------------------------------------
0.387E+02 -.582E+02 -.316E+02 0.355E-13 0.213E-12 0.412E-12 -.383E+02 0.580E+02 0.320E+02 -.401E+00 0.192E+00 -.431E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31143 10.55508 4.77424 -0.010926 0.000530 -0.008678
7.86866 7.94984 4.04382 -0.001724 0.000329 -0.000046
3.96334 9.13054 3.29443 -0.001925 0.002036 -0.000772
19.50429 12.76524 7.41460 0.016861 -0.005523 0.004198
16.61871 11.61050 7.45518 0.021612 -0.006350 0.011088
17.99727 15.50461 7.41187 0.004147 -0.003520 -0.005363
7.92760 9.81345 4.14652 0.000121 0.002871 0.004665
4.91019 10.72437 3.56019 0.001954 0.007092 -0.001632
10.66975 10.80080 5.28935 0.004099 0.011738 -0.001314
13.33756 9.50668 5.28939 -0.003209 0.000638 -0.030222
11.10140 8.45558 7.15696 0.010137 -0.009334 -0.024956
18.32224 11.48815 6.70370 -0.010713 0.012025 -0.001450
19.42615 14.49684 6.74057 0.004454 -0.004891 -0.003080
19.22197 8.43234 6.64410 -0.014477 -0.011925 -0.022293
17.27352 6.40603 5.58596 0.020310 -0.030769 -0.021764
17.12034 7.32169 8.51283 -0.021920 -0.012478 -0.100791
8.30380 10.47065 2.67659 -0.003342 -0.012413 -0.001140
9.12515 10.22256 5.21113 -0.000981 0.006206 -0.001681
5.64357 11.24215 2.14540 -0.001914 -0.000931 0.005081
3.84953 11.94557 3.96720 0.003630 -0.006605 -0.000107
18.23150 11.65349 5.05861 -0.006584 0.003704 0.020473
18.90939 9.99108 7.06142 0.023959 0.003653 0.018170
19.30130 14.27771 5.08368 0.008885 0.010415 0.001421
20.85306 15.32522 6.97608 0.003933 0.025506 0.004512
11.70992 9.53964 5.91385 -0.006666 0.006126 -0.015236
10.22728 9.21239 8.43755 0.000181 -0.010772 -0.006174
13.97386 11.11203 5.36472 -0.028593 -0.034840 -0.026117
17.86022 7.39004 6.91365 0.001205 0.019930 0.074696
18.17647 7.69757 9.81557 0.030808 0.007056 0.034435
18.32330 5.15085 5.02537 -0.001017 0.018223 0.000701
5.96196 9.98328 5.65130 0.003988 0.003088 -0.000776
6.54683 11.57207 5.13612 0.003094 -0.004491 -0.003762
7.53975 10.87937 2.21807 -0.000730 -0.005177 -0.001899
7.71328 7.48950 5.03115 -0.002969 -0.001563 -0.003833
8.82034 7.56964 3.64203 -0.005015 -0.006061 0.002467
7.06539 7.61005 3.37223 0.001334 -0.005697 0.003022
3.16802 9.25559 2.54360 0.000950 -0.000052 0.000450
3.49659 8.77688 4.22729 -0.001148 0.001265 -0.000583
4.63434 8.33338 2.94027 -0.004359 -0.001247 0.000661
5.08829 11.70443 1.49802 -0.006494 0.004470 -0.003480
2.99778 11.69718 4.35657 -0.003863 -0.006272 0.003952
11.16383 11.20010 3.94161 -0.009911 -0.000695 0.006939
10.63767 11.97775 6.20664 -0.003303 -0.011729 -0.006502
14.06750 8.46710 6.08542 -0.001586 0.025548 -0.020773
13.40572 9.15023 3.83918 -0.020176 -0.018990 0.017512
10.15870 7.47303 6.55077 -0.008213 -0.011936 0.001974
12.28776 7.77179 7.74310 -0.000680 -0.003134 0.005018
9.27891 9.54189 8.27112 -0.018490 0.003423 0.002129
10.70740 9.82167 9.09637 0.002130 0.014675 0.014789
14.68839 11.39337 4.69471 -0.020833 0.001743 0.026070
14.13833 11.55063 6.26871 -0.032453 0.018717 -0.066869
19.37407 12.79235 8.51014 0.024280 0.011466 0.001478
20.52619 12.39103 7.22806 0.025517 0.019293 0.008014
18.60879 12.49501 4.72486 -0.010840 -0.006616 0.007318
16.61759 11.41847 8.53798 0.031498 0.014588 0.016164
15.97756 10.85561 6.97695 -0.001595 -0.003302 0.046883
16.17414 12.60303 7.27788 0.005134 -0.025106 0.013605
17.97488 16.51318 6.97134 -0.000632 0.003483 -0.002680
18.05938 15.61524 8.50600 0.004354 0.000650 -0.003401
17.03456 15.02223 7.18515 0.001279 0.001501 -0.002298
19.53741 15.02719 4.51438 0.000019 -0.004093 -0.003851
20.86381 16.02432 7.64719 0.001828 0.000892 -0.003419
19.56674 8.33241 5.19260 0.007471 -0.002003 0.002270
20.39728 8.02508 7.46587 0.006566 -0.007100 0.010922
16.02059 5.76561 6.07838 -0.003042 0.004601 0.005646
17.02812 7.26202 4.39205 -0.001129 0.008224 -0.004038
16.00283 8.30816 8.60750 0.010913 -0.011970 0.014043
16.60595 5.93210 8.68668 0.009132 0.004146 0.009532
18.37347 8.66936 10.03866 -0.000501 0.006931 0.000619
18.98735 7.11681 10.01324 0.000205 0.000129 0.002374
19.06166 5.37159 4.36087 -0.016578 -0.004908 0.009882
18.60846 4.39365 5.64258 -0.007459 0.005580 -0.012191
-----------------------------------------------------------------------------------
total drift: -0.002654 -0.009098 0.005972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4624828499 eV
energy without entropy= -383.5122195869 energy(sigma->0) = -383.47906176
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.179
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.960 0.265 1.903
10 0.679 0.983 0.238 1.899
11 0.679 0.981 0.235 1.895
12 0.666 0.962 0.336 1.964
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.915
15 0.679 0.981 0.236 1.895
16 0.680 0.980 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.192 0.006 3.171
26 0.963 2.230 0.014 3.208
27 0.966 2.234 0.014 3.213
28 0.974 2.195 0.006 3.176
29 0.962 2.244 0.014 3.220
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 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.153 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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 598.189
User time (sec): 534.397
System time (sec): 63.793
Elapsed time (sec): 600.977
Maximum memory used (kb): 1280536.
Average memory used (kb): N/A
Minor page faults: 329158
Major page faults: 0
Voluntary context switches: 10852