iterations/neb0_image09_iter48_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 08:11:10
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 0.227 0.525 0.346- 31 1.10 32 1.11 8 1.84 7 1.86
2 0.280 0.394 0.298- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.150 0.453 0.248- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.658 0.646 0.468- 52 1.14 53 1.17 12 1.89 13 1.97
5 0.569 0.581 0.532- 57 1.20 12 1.87
6 0.584 0.776 0.465- 59 1.10 60 1.11 58 1.11 13 1.95
7 0.279 0.487 0.303- 17 1.65 18 1.67 1 1.86 2 1.86
8 0.181 0.533 0.265- 20 1.66 19 1.67 1 1.84 3 1.87
9 0.367 0.532 0.380- 43 1.57 42 1.59 18 1.61 51 1.64 25 1.71
10 0.440 0.456 0.331- 45 1.52 25 1.70 44 1.70 27 2.19
11 0.384 0.417 0.505- 47 1.53 46 1.56 26 1.74 25 1.80
12 0.613 0.583 0.444- 22 1.59 21 1.69 5 1.87 4 1.89
13 0.637 0.732 0.419- 23 1.68 24 1.69 6 1.95 4 1.97
14 0.626 0.423 0.415- 64 1.50 63 1.52 22 1.71 28 1.76
15 0.559 0.323 0.345- 65 1.50 66 1.50 30 1.72 28 1.77
16 0.555 0.368 0.543- 67 1.49 68 1.50 29 1.70 28 1.78
17 0.294 0.518 0.205- 33 0.99 7 1.65
18 0.315 0.514 0.381- 9 1.61 7 1.67
19 0.206 0.561 0.172- 40 0.98 8 1.67
20 0.146 0.593 0.294- 41 0.98 8 1.66
21 0.584 0.591 0.349- 54 1.13 12 1.69
22 0.627 0.506 0.442- 12 1.59 14 1.71
23 0.627 0.718 0.310- 61 0.99 13 1.68
24 0.681 0.783 0.429- 62 1.00 13 1.69
25 0.398 0.463 0.406- 10 1.70 9 1.71 11 1.80
26 0.357 0.455 0.594- 48 1.04 49 1.05 11 1.74
27 0.435 0.562 0.296- 50 1.04 10 2.19
28 0.578 0.373 0.434- 14 1.76 15 1.77 16 1.78
29 0.591 0.387 0.626- 69 1.01 70 1.06 16 1.70
30 0.593 0.260 0.306- 71 1.01 72 1.02 15 1.72
31 0.216 0.496 0.405- 1 1.10
32 0.236 0.575 0.370- 1 1.11
33 0.269 0.541 0.175- 17 0.99
34 0.275 0.371 0.364- 2 1.10
35 0.312 0.375 0.272- 2 1.10
36 0.253 0.377 0.253- 2 1.10
37 0.123 0.460 0.198- 3 1.10
38 0.134 0.436 0.310- 3 1.10
39 0.172 0.413 0.224- 3 1.10
40 0.187 0.583 0.128- 19 0.98
41 0.117 0.580 0.320- 20 0.98
42 0.381 0.554 0.282- 9 1.59
43 0.373 0.595 0.442- 9 1.57
44 0.483 0.452 0.404- 10 1.70
45 0.452 0.410 0.254- 10 1.52
46 0.352 0.361 0.473- 11 1.56
47 0.426 0.385 0.544- 11 1.53
48 0.326 0.475 0.583- 26 1.04
49 0.374 0.489 0.636- 26 1.05
50 0.470 0.567 0.297- 27 1.04
51 0.389 0.602 0.346- 9 1.64
52 0.641 0.646 0.535- 4 1.14
53 0.698 0.644 0.466- 4 1.17
54 0.595 0.625 0.293- 21 1.13
55 0.579 0.611 0.614-
56 0.571 0.515 0.525-
57 0.538 0.606 0.494- 5 1.20
58 0.582 0.827 0.436- 6 1.11
59 0.585 0.783 0.538- 6 1.10
60 0.551 0.753 0.450- 6 1.11
61 0.633 0.755 0.268- 23 0.99
62 0.679 0.811 0.484- 24 1.00
63 0.635 0.417 0.316- 14 1.52
64 0.665 0.400 0.470- 14 1.50
65 0.517 0.291 0.377- 15 1.50
66 0.550 0.367 0.265- 15 1.50
67 0.519 0.418 0.560- 16 1.49
68 0.536 0.298 0.551- 16 1.50
69 0.595 0.435 0.643- 29 1.01
70 0.620 0.358 0.644- 29 1.06
71 0.618 0.271 0.262- 30 1.01
72 0.602 0.222 0.346- 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)
0.226680170 0.524769550 0.345645260
0.279812730 0.393972790 0.298413270
0.149694190 0.453345660 0.247520480
0.658487570 0.646264640 0.467595390
0.568874960 0.580874420 0.532046770
0.583611820 0.776245030 0.465370170
0.279079410 0.487029230 0.302914320
0.180714360 0.533385260 0.265343870
0.366918370 0.532378250 0.380148990
0.440113780 0.455997100 0.330651330
0.384128180 0.417111530 0.505035650
0.613285710 0.582919100 0.444285850
0.636687940 0.731733330 0.418915520
0.626010240 0.422950120 0.415047760
0.558788130 0.322951240 0.345233860
0.554973620 0.367845590 0.542566730
0.293735230 0.518310850 0.205216820
0.314614000 0.513961940 0.381095430
0.205640420 0.560656620 0.172461310
0.145530250 0.593497150 0.293627520
0.583977870 0.590712610 0.348600070
0.626712140 0.505873260 0.442120020
0.627322860 0.718333820 0.310251650
0.681036570 0.783395470 0.429495330
0.398085320 0.463249000 0.405807910
0.357239370 0.454933060 0.594220250
0.434964430 0.562379620 0.296343880
0.578285080 0.373415030 0.433794750
0.591043480 0.386748170 0.626080660
0.593087130 0.260454040 0.305607410
0.216225890 0.496019890 0.404741150
0.236067320 0.575102190 0.369788790
0.268656810 0.540964080 0.175032680
0.274526440 0.370962160 0.364104050
0.311564200 0.375055820 0.271712070
0.253152350 0.377356040 0.253479500
0.123154180 0.459725880 0.197737630
0.134065330 0.436177660 0.309970810
0.171794060 0.412988230 0.224316680
0.186510760 0.582672070 0.128221060
0.117044930 0.580063150 0.320200020
0.381112160 0.554353300 0.282089930
0.373492340 0.594965020 0.441779490
0.483181660 0.451999150 0.404226500
0.451842090 0.409593130 0.254292500
0.352033440 0.360770470 0.472888560
0.426187580 0.384863590 0.544226720
0.325880020 0.474944970 0.582503750
0.373557710 0.488673110 0.636379700
0.469547100 0.566711200 0.297351060
0.389364380 0.602281480 0.345669880
0.641213590 0.646213640 0.535007630
0.697588470 0.643813390 0.465996790
0.595226070 0.624912650 0.293195340
0.579306050 0.611340460 0.614456540
0.570612940 0.515071000 0.524996640
0.537822960 0.605752680 0.493500450
0.582264420 0.827277620 0.435702330
0.585022210 0.783495860 0.538313080
0.550768650 0.753466960 0.449890960
0.633133180 0.755099150 0.267750760
0.679195250 0.811334080 0.484455320
0.634987440 0.417249450 0.315625540
0.664841560 0.399985710 0.470225230
0.516652580 0.290542460 0.377450770
0.550075490 0.366661560 0.265477630
0.519497270 0.418479760 0.560119580
0.536398550 0.298451500 0.551373330
0.595341200 0.435229800 0.643064690
0.619577890 0.357954910 0.643684230
0.617585620 0.271323000 0.261738440
0.602470380 0.221711480 0.345611990
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)
0.22668017 0.52476955 0.34564526
0.27981273 0.39397279 0.29841327
0.14969419 0.45334566 0.24752048
0.65848757 0.64626464 0.46759539
0.56887496 0.58087442 0.53204677
0.58361182 0.77624503 0.46537017
0.27907941 0.48702923 0.30291432
0.18071436 0.53338526 0.26534387
0.36691837 0.53237825 0.38014899
0.44011378 0.45599710 0.33065133
0.38412818 0.41711153 0.50503565
0.61328571 0.58291910 0.44428585
0.63668794 0.73173333 0.41891552
0.62601024 0.42295012 0.41504776
0.55878813 0.32295124 0.34523386
0.55497362 0.36784559 0.54256673
0.29373523 0.51831085 0.20521682
0.31461400 0.51396194 0.38109543
0.20564042 0.56065662 0.17246131
0.14553025 0.59349715 0.29362752
0.58397787 0.59071261 0.34860007
0.62671214 0.50587326 0.44212002
0.62732286 0.71833382 0.31025165
0.68103657 0.78339547 0.42949533
0.39808532 0.46324900 0.40580791
0.35723937 0.45493306 0.59422025
0.43496443 0.56237962 0.29634388
0.57828508 0.37341503 0.43379475
0.59104348 0.38674817 0.62608066
0.59308713 0.26045404 0.30560741
0.21622589 0.49601989 0.40474115
0.23606732 0.57510219 0.36978879
0.26865681 0.54096408 0.17503268
0.27452644 0.37096216 0.36410405
0.31156420 0.37505582 0.27171207
0.25315235 0.37735604 0.25347950
0.12315418 0.45972588 0.19773763
0.13406533 0.43617766 0.30997081
0.17179406 0.41298823 0.22431668
0.18651076 0.58267207 0.12822106
0.11704493 0.58006315 0.32020002
0.38111216 0.55435330 0.28208993
0.37349234 0.59496502 0.44177949
0.48318166 0.45199915 0.40422650
0.45184209 0.40959313 0.25429250
0.35203344 0.36077047 0.47288856
0.42618758 0.38486359 0.54422672
0.32588002 0.47494497 0.58250375
0.37355771 0.48867311 0.63637970
0.46954710 0.56671120 0.29735106
0.38936438 0.60228148 0.34566988
0.64121359 0.64621364 0.53500763
0.69758847 0.64381339 0.46599679
0.59522607 0.62491265 0.29319534
0.57930605 0.61134046 0.61445654
0.57061294 0.51507100 0.52499664
0.53782296 0.60575268 0.49350045
0.58226442 0.82727762 0.43570233
0.58502221 0.78349586 0.53831308
0.55076865 0.75346696 0.44989096
0.63313318 0.75509915 0.26775076
0.67919525 0.81133408 0.48445532
0.63498744 0.41724945 0.31562554
0.66484156 0.39998571 0.47022523
0.51665258 0.29054246 0.37745077
0.55007549 0.36666156 0.26547763
0.51949727 0.41847976 0.56011958
0.53639855 0.29845150 0.55137333
0.59534120 0.43522980 0.64306469
0.61957789 0.35795491 0.64368423
0.61758562 0.27132300 0.26173844
0.60247038 0.22171148 0.34561199
position of ions in cartesian coordinates (Angst):
6.80040510 10.49539100 5.18467890
8.39438190 7.87945580 4.47619905
4.49082570 9.06691320 3.71280720
19.75462710 12.92529280 7.01393085
17.06624880 11.61748840 7.98070155
17.50835460 15.52490060 6.98055255
8.37238230 9.74058460 4.54371480
5.42143080 10.66770520 3.98015805
11.00755110 10.64756500 5.70223485
13.20341340 9.11994200 4.95976995
11.52384540 8.34223060 7.57553475
18.39857130 11.65838200 6.66428775
19.10063820 14.63466660 6.28373280
18.78030720 8.45900240 6.22571640
16.76364390 6.45902480 5.17850790
16.64920860 7.35691180 8.13850095
8.81205690 10.36621700 3.07825230
9.43842000 10.27923880 5.71643145
6.16921260 11.21313240 2.58691965
4.36590750 11.86994300 4.40441280
17.51933610 11.81425220 5.22900105
18.80136420 10.11746520 6.63180030
18.81968580 14.36667640 4.65377475
20.43109710 15.66790940 6.44242995
11.94255960 9.26498000 6.08711865
10.71718110 9.09866120 8.91330375
13.04893290 11.24759240 4.44515820
17.34855240 7.46830060 6.50692125
17.73130440 7.73496340 9.39120990
17.79261390 5.20908080 4.58411115
6.48677670 9.92039780 6.07111725
7.08201960 11.50204380 5.54683185
8.05970430 10.81928160 2.62549020
8.23579320 7.41924320 5.46156075
9.34692600 7.50111640 4.07568105
7.59457050 7.54712080 3.80219250
3.69462540 9.19451760 2.96606445
4.02195990 8.72355320 4.64956215
5.15382180 8.25976460 3.36475020
5.59532280 11.65344140 1.92331590
3.51134790 11.60126300 4.80300030
11.43336480 11.08706600 4.23134895
11.20477020 11.89930040 6.62669235
14.49544980 9.03998300 6.06339750
13.55526270 8.19186260 3.81438750
10.56100320 7.21540940 7.09332840
12.78562740 7.69727180 8.16340080
9.77640060 9.49889940 8.73755625
11.20673130 9.77346220 9.54569550
14.08641300 11.33422400 4.46026590
11.68093140 12.04562960 5.18504820
19.23640770 12.92427280 8.02511445
20.92765410 12.87626780 6.98995185
17.85678210 12.49825300 4.39793010
17.37918150 12.22680920 9.21684810
17.11838820 10.30142000 7.87494960
16.13468880 12.11505360 7.40250675
17.46793260 16.54555240 6.53553495
17.55066630 15.66991720 8.07469620
16.52305950 15.06933920 6.74836440
18.99399540 15.10198300 4.01626140
20.37585750 16.22668160 7.26682980
19.04962320 8.34498900 4.73438310
19.94524680 7.99971420 7.05337845
15.49957740 5.81084920 5.66176155
16.50226470 7.33323120 3.98216445
15.58491810 8.36959520 8.40179370
16.09195650 5.96903000 8.27059995
17.86023600 8.70459600 9.64597035
18.58733670 7.15909820 9.65526345
18.52756860 5.42646000 3.92607660
18.07411140 4.43422960 5.18417985
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2381
Maximum index for augmentation-charges 1425 (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) : 0.1419155E+04 (-0.4399135E+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 = 15072.76460976
-Hartree energ DENC = -20639.60177445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67418757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02687228
eigenvalues EBANDS = -1081.50548595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1419.15461683 eV
energy without entropy = 1419.18148911 energy(sigma->0) = 1419.16357425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1188784E+04 (-0.1115336E+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 = 15072.76460976
-Hartree energ DENC = -20639.60177445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67418757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04787948
eigenvalues EBANDS = -2270.36400708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.37084745 eV
energy without entropy = 230.32296797 energy(sigma->0) = 230.35488763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5777748E+03 (-0.5726502E+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 = 15072.76460976
-Hartree energ DENC = -20639.60177445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67418757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01508074
eigenvalues EBANDS = -2848.10603429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.40397849 eV
energy without entropy = -347.41905923 energy(sigma->0) = -347.40900540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094033E+02 (-0.7051191E+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 = 15072.76460976
-Hartree energ DENC = -20639.60177445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67418757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01214215
eigenvalues EBANDS = -2919.04342644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.34430923 eV
energy without entropy = -418.35645138 energy(sigma->0) = -418.34835661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1709419E+01 (-0.1705520E+01)
number of electron 183.9999960 magnetization
augmentation part 8.1109788 magnetization
Broyden mixing:
rms(total) = 0.41380E+01 rms(broyden)= 0.41355E+01
rms(prec ) = 0.42982E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -20639.60177445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 421.67418757
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01206221
eigenvalues EBANDS = -2920.75276565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.05372839 eV
energy without entropy = -420.06579059 energy(sigma->0) = -420.05774912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4302065E+02 (-0.1524932E+02)
number of electron 183.9999976 magnetization
augmentation part 6.0883244 magnetization
Broyden mixing:
rms(total) = 0.20475E+01 rms(broyden)= 0.20464E+01
rms(prec ) = 0.20858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0757
1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21058.48747793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.99678751
PAW double counting = 9877.32952457 -9731.51184684
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2478.37797250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.03307403 eV
energy without entropy = -377.04466984 energy(sigma->0) = -377.03693930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2961498E+01 (-0.1531142E+01)
number of electron 183.9999980 magnetization
augmentation part 5.9482517 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
1.1116 1.3056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21171.04320491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.21530174
PAW double counting = 14053.46571511 -13908.03770956
entropy T*S EENTRO = 0.02379579
eigenvalues EBANDS = -2368.70178979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.07157627 eV
energy without entropy = -374.09537206 energy(sigma->0) = -374.07950820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1501742E+01 (-0.2828184E+00)
number of electron 183.9999980 magnetization
augmentation part 5.9384493 magnetization
Broyden mixing:
rms(total) = 0.48142E+00 rms(broyden)= 0.48129E+00
rms(prec ) = 0.50033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
2.0781 1.1833 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21251.59742950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.43117192
PAW double counting = 16304.55698621 -16159.36200719
entropy T*S EENTRO = 0.01160865
eigenvalues EBANDS = -2290.61647987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.56983443 eV
energy without entropy = -372.58144308 energy(sigma->0) = -372.57370398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5587856E+00 (-0.9174998E-01)
number of electron 183.9999980 magnetization
augmentation part 5.9682302 magnetization
Broyden mixing:
rms(total) = 0.11691E+00 rms(broyden)= 0.11677E+00
rms(prec ) = 0.13719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
2.2831 1.1067 1.1067 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21321.28545534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.72262618
PAW double counting = 17772.84303102 -17627.78641820
entropy T*S EENTRO = 0.01194226
eigenvalues EBANDS = -2223.52309012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.01104883 eV
energy without entropy = -372.02299109 energy(sigma->0) = -372.01502959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9953737E-01 (-0.1359253E-01)
number of electron 183.9999980 magnetization
augmentation part 5.9441399 magnetization
Broyden mixing:
rms(total) = 0.73375E-01 rms(broyden)= 0.73357E-01
rms(prec ) = 0.90435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
2.1824 1.6558 1.1052 1.1052 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21352.98029263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.81820753
PAW double counting = 18002.64397693 -17857.61277631
entropy T*S EENTRO = 0.01179484
eigenvalues EBANDS = -2192.79873717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.91151146 eV
energy without entropy = -371.92330630 energy(sigma->0) = -371.91544308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3917107E-01 (-0.4753314E-02)
number of electron 183.9999980 magnetization
augmentation part 5.9362411 magnetization
Broyden mixing:
rms(total) = 0.43040E-01 rms(broyden)= 0.43019E-01
rms(prec ) = 0.58423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
2.3341 2.3341 0.8713 0.8713 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21375.87588708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21346326
PAW double counting = 17976.86053800 -17831.74983616
entropy T*S EENTRO = 0.01171955
eigenvalues EBANDS = -2170.33865331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.87234039 eV
energy without entropy = -371.88405994 energy(sigma->0) = -371.87624691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1961705E-01 (-0.1776099E-02)
number of electron 183.9999980 magnetization
augmentation part 5.9371339 magnetization
Broyden mixing:
rms(total) = 0.22037E-01 rms(broyden)= 0.22027E-01
rms(prec ) = 0.35846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
2.5551 2.5551 1.1439 1.1439 0.8571 0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21395.69220632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52075557
PAW double counting = 17934.33663213 -17789.18069002
entropy T*S EENTRO = 0.01176419
eigenvalues EBANDS = -2150.85529425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.85272335 eV
energy without entropy = -371.86448753 energy(sigma->0) = -371.85664474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1440393E-02 (-0.1173759E-02)
number of electron 183.9999980 magnetization
augmentation part 5.9349794 magnetization
Broyden mixing:
rms(total) = 0.15428E-01 rms(broyden)= 0.15420E-01
rms(prec ) = 0.24959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.8737 2.6619 1.2425 1.2425 0.8734 0.8734 1.0296 1.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21412.20270546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.74762802
PAW double counting = 17918.09156988 -17772.91138868
entropy T*S EENTRO = 0.01173622
eigenvalues EBANDS = -2134.59443829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.85128295 eV
energy without entropy = -371.86301917 energy(sigma->0) = -371.85519503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8478347E-02 (-0.5564133E-03)
number of electron 183.9999980 magnetization
augmentation part 5.9359887 magnetization
Broyden mixing:
rms(total) = 0.10285E-01 rms(broyden)= 0.10280E-01
rms(prec ) = 0.16739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
3.7624 2.4745 1.8847 1.1240 1.1240 1.0357 1.0357 0.8432 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21424.20652114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.83890724
PAW double counting = 17887.56145232 -17742.36575512
entropy T*S EENTRO = 0.01177082
eigenvalues EBANDS = -2122.70593077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.85976130 eV
energy without entropy = -371.87153212 energy(sigma->0) = -371.86368490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1129882E-01 (-0.4797926E-03)
number of electron 183.9999980 magnetization
augmentation part 5.9338681 magnetization
Broyden mixing:
rms(total) = 0.65818E-02 rms(broyden)= 0.65768E-02
rms(prec ) = 0.98685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6840
4.8342 2.5378 2.3398 1.1262 1.1262 1.1558 1.0201 1.0201 0.8399 0.8399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21436.27088141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95046564
PAW double counting = 17885.57889181 -17740.37906216
entropy T*S EENTRO = 0.01177191
eigenvalues EBANDS = -2110.76856126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.87106012 eV
energy without entropy = -371.88283203 energy(sigma->0) = -371.87498409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9413766E-02 (-0.2841986E-03)
number of electron 183.9999980 magnetization
augmentation part 5.9332959 magnetization
Broyden mixing:
rms(total) = 0.46793E-02 rms(broyden)= 0.46746E-02
rms(prec ) = 0.63106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6782
5.5033 2.5452 2.4583 1.1713 1.1713 1.1780 0.9998 0.9998 0.8463 0.8463
0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21442.54433442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.97932613
PAW double counting = 17885.08659644 -17739.88442645
entropy T*S EENTRO = 0.01176782
eigenvalues EBANDS = -2104.53571876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.88047389 eV
energy without entropy = -371.89224171 energy(sigma->0) = -371.88439650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6000897E-02 (-0.4952248E-04)
number of electron 183.9999980 magnetization
augmentation part 5.9340525 magnetization
Broyden mixing:
rms(total) = 0.40002E-02 rms(broyden)= 0.39984E-02
rms(prec ) = 0.50779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7367
5.9017 2.9215 2.4513 1.4144 1.4144 1.0089 0.9923 0.9923 0.8777 0.8777
0.9941 0.9941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21444.43134698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.97896731
PAW double counting = 17889.00118580 -17743.79716326
entropy T*S EENTRO = 0.01177083
eigenvalues EBANDS = -2102.65620383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.88647479 eV
energy without entropy = -371.89824561 energy(sigma->0) = -371.89039840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8019551E-02 (-0.5201084E-04)
number of electron 183.9999980 magnetization
augmentation part 5.9337586 magnetization
Broyden mixing:
rms(total) = 0.21103E-02 rms(broyden)= 0.21096E-02
rms(prec ) = 0.28593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8022
6.8250 3.1280 2.2868 2.2868 1.1738 1.1738 0.8588 0.8498 0.8498 1.0194
1.0194 0.9787 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21445.90771814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.97408665
PAW double counting = 17898.46521161 -17753.26169988
entropy T*S EENTRO = 0.01176820
eigenvalues EBANDS = -2101.18245813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.89449434 eV
energy without entropy = -371.90626253 energy(sigma->0) = -371.89841707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4220102E-02 (-0.1904677E-04)
number of electron 183.9999980 magnetization
augmentation part 5.9337943 magnetization
Broyden mixing:
rms(total) = 0.15853E-02 rms(broyden)= 0.15850E-02
rms(prec ) = 0.20400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
7.1901 3.6349 2.3839 2.3839 1.0159 1.0159 1.2368 1.2368 1.1883 1.0120
1.0120 0.8576 0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21446.52789210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.96609933
PAW double counting = 17900.18357007 -17754.97841013
entropy T*S EENTRO = 0.01176791
eigenvalues EBANDS = -2100.56016487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.89871444 eV
energy without entropy = -371.91048235 energy(sigma->0) = -371.90263708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2857380E-02 (-0.1738028E-04)
number of electron 183.9999980 magnetization
augmentation part 5.9335982 magnetization
Broyden mixing:
rms(total) = 0.99706E-03 rms(broyden)= 0.99650E-03
rms(prec ) = 0.12629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8182
7.4101 3.7527 2.3836 2.3836 1.0296 1.0296 1.2915 1.2915 1.0519 1.0519
1.1054 0.8690 0.8690 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21446.86493570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.96215897
PAW double counting = 17900.50383464 -17755.29896297
entropy T*S EENTRO = 0.01176815
eigenvalues EBANDS = -2100.22175026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90157182 eV
energy without entropy = -371.91333997 energy(sigma->0) = -371.90549454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.8252656E-03 (-0.1749846E-05)
number of electron 183.9999980 magnetization
augmentation part 5.9335359 magnetization
Broyden mixing:
rms(total) = 0.70418E-03 rms(broyden)= 0.70401E-03
rms(prec ) = 0.92624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
7.7685 4.3267 2.5696 2.5696 1.7902 1.0707 1.0707 1.3587 1.1309 1.1309
1.0893 0.9718 0.9718 0.8660 0.8645 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21446.94711785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.96085920
PAW double counting = 17899.54547294 -17754.34089501
entropy T*S EENTRO = 0.01176780
eigenvalues EBANDS = -2100.13879952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90239709 eV
energy without entropy = -371.91416489 energy(sigma->0) = -371.90631969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1163389E-02 (-0.6947261E-05)
number of electron 183.9999980 magnetization
augmentation part 5.9336080 magnetization
Broyden mixing:
rms(total) = 0.38322E-03 rms(broyden)= 0.38288E-03
rms(prec ) = 0.49788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
8.0431 4.9637 2.6210 2.6210 1.9944 1.1475 1.1475 1.0456 1.0456 1.2433
1.2433 0.9739 0.9739 0.8919 0.8919 0.8598 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21447.08050949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95940097
PAW double counting = 17898.40612479 -17753.20155517
entropy T*S EENTRO = 0.01176772
eigenvalues EBANDS = -2100.00510465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90356047 eV
energy without entropy = -371.91532819 energy(sigma->0) = -371.90748305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2574889E-03 (-0.6987708E-06)
number of electron 183.9999980 magnetization
augmentation part 5.9335840 magnetization
Broyden mixing:
rms(total) = 0.28682E-03 rms(broyden)= 0.28672E-03
rms(prec ) = 0.36941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
8.3526 5.1559 2.8819 2.6080 1.9796 1.1950 1.1950 1.3555 1.2918 1.2918
1.0852 1.0852 0.9809 0.9809 0.8786 0.8786 0.8614 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21447.10588064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95921586
PAW double counting = 17898.50874760 -17753.30435158
entropy T*S EENTRO = 0.01176827
eigenvalues EBANDS = -2099.97963282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90381796 eV
energy without entropy = -371.91558623 energy(sigma->0) = -371.90774072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1959078E-03 (-0.7435238E-06)
number of electron 183.9999980 magnetization
augmentation part 5.9335881 magnetization
Broyden mixing:
rms(total) = 0.18902E-03 rms(broyden)= 0.18885E-03
rms(prec ) = 0.24116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
8.4373 5.5793 3.0063 2.4768 2.2413 1.1885 1.1885 1.0329 1.0329 1.3622
1.2499 1.2499 0.9917 0.9917 0.9484 0.9484 0.8642 0.8657 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21447.14157019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95918224
PAW double counting = 17898.22274448 -17753.01825839
entropy T*S EENTRO = 0.01176832
eigenvalues EBANDS = -2099.94419567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90401387 eV
energy without entropy = -371.91578219 energy(sigma->0) = -371.90793664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6705395E-04 (-0.2117842E-06)
number of electron 183.9999980 magnetization
augmentation part 5.9335764 magnetization
Broyden mixing:
rms(total) = 0.17685E-03 rms(broyden)= 0.17681E-03
rms(prec ) = 0.21235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9407
8.4618 5.7577 3.2562 2.4200 2.4200 1.7133 1.2703 1.2703 1.0860 1.0860
1.1836 1.1836 1.1653 1.1653 0.9632 0.9632 0.8557 0.8557 0.8685 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21447.15160149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95921455
PAW double counting = 17898.27283695 -17753.06841247
entropy T*S EENTRO = 0.01176832
eigenvalues EBANDS = -2099.93420214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90408093 eV
energy without entropy = -371.91584925 energy(sigma->0) = -371.90800370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7209301E-04 (-0.2520971E-06)
number of electron 183.9999980 magnetization
augmentation part 5.9335709 magnetization
Broyden mixing:
rms(total) = 0.10704E-03 rms(broyden)= 0.10698E-03
rms(prec ) = 0.12837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
8.5981 6.1938 3.7788 2.6381 2.3586 2.2512 1.2405 1.2405 1.0546 1.0546
1.1860 1.1860 1.2244 1.2244 0.9629 0.9629 0.8544 0.8544 0.8895 0.8893
0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21447.16629119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95928730
PAW double counting = 17898.17319281 -17752.96871433
entropy T*S EENTRO = 0.01176838
eigenvalues EBANDS = -2099.91971134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90415302 eV
energy without entropy = -371.91592140 energy(sigma->0) = -371.90807581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3402584E-04 (-0.1870012E-06)
number of electron 183.9999980 magnetization
augmentation part 5.9335703 magnetization
Broyden mixing:
rms(total) = 0.13418E-03 rms(broyden)= 0.13414E-03
rms(prec ) = 0.14366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9661
8.5916 6.5095 4.0337 2.6069 2.6069 2.1212 1.1871 1.1871 1.1095 1.1095
1.1246 1.1246 1.2409 1.2409 1.1011 0.9836 0.9836 0.8583 0.8583 0.9239
0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21447.17230779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95919173
PAW double counting = 17898.25775627 -17753.05325615
entropy T*S EENTRO = 0.01176845
eigenvalues EBANDS = -2099.91365491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90418704 eV
energy without entropy = -371.91595549 energy(sigma->0) = -371.90810986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8743558E-05 (-0.5798944E-07)
number of electron 183.9999980 magnetization
augmentation part 5.9335703 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15072.76460976
-Hartree energ DENC = -21447.17693577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95926860
PAW double counting = 17898.33689427 -17753.13239781
entropy T*S EENTRO = 0.01176843
eigenvalues EBANDS = -2099.90910886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.90419579 eV
energy without entropy = -371.91596422 energy(sigma->0) = -371.90811860
--------------------------------------------------------------------------------------------------------
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 -57.5650 2 -57.6134 3 -58.0153 4 -57.9312 5 -58.1280
6 -57.9791 7 -93.1504 8 -93.4801 9 -93.3080 10 -93.5659
11 -93.2646 12 -92.9604 13 -93.7544 14 -93.3739 15 -92.9300
16 -92.8829 17 -79.4918 18 -79.7504 19 -80.5027 20 -80.2876
21 -79.0422 22 -79.5723 23 -80.2945 24 -80.1248 25 -72.3771
26 -72.6928 27 -71.1076 28 -72.1011 29 -72.4568 30 -72.3858
31 -41.7860 32 -41.6356 33 -43.4441 34 -41.3902 35 -41.3801
36 -41.4968 37 -41.8294 38 -41.8560 39 -41.7971 40 -44.6889
41 -44.6066 42 -40.3018 43 -40.2101 44 -38.8740 45 -40.7428
46 -39.5639 47 -39.8874 48 -43.0385 49 -42.9838 50 -41.1595
51 -41.9892 52 -41.8034 53 -41.3740 54 -42.2227 55 -40.3880
56 -40.5794 57 -40.6118 58 -41.5509 59 -41.5674 60 -41.4441
61 -44.4377 62 -44.2684 63 -39.8883 64 -39.7998 65 -39.9128
66 -39.7603 67 -39.6945 68 -39.9198 69 -43.1746 70 -42.7110
71 -43.1592 72 -43.0775
E-fermi : -4.0046 XC(G=0): -1.0412 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0419 2.00000
2 -24.7139 2.00000
3 -24.4726 2.00000
4 -24.1979 2.00000
5 -24.1910 2.00000
6 -23.7937 2.00000
7 -23.6743 2.00000
8 -22.5887 2.00000
9 -20.6629 2.00000
10 -20.5929 2.00000
11 -20.4478 2.00000
12 -20.1939 2.00000
13 -19.5482 2.00000
14 -17.5483 2.00000
15 -17.3266 2.00000
16 -16.9198 2.00000
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--------------------------------------------------------------------------------------------------------
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
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13.537 18.000 0.001 0.004 -0.001 -0.004 -0.013 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4323.49524 4613.40811 6135.84885 480.55914 -546.57084 1077.52646
Hartree 6289.40026 6789.50611 8368.27710 473.97097 -489.07046 1066.43189
E(xc) -717.20796 -718.13560 -717.86279 0.08300 -0.38567 -0.17035
Local -12592.73029-13401.74448-16478.43391 -958.08122 1014.18045 -2145.23538
n-local -56.26734 -52.23964 -52.58519 -2.52923 3.66952 -1.71368
augment 10.29467 10.40085 8.77159 -0.07420 1.15831 -0.18584
Kinetic 2715.53707 2713.03553 2695.92255 8.09016 14.89500 -1.43042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.7156142 -33.0063750 -27.2990508 2.0186286 -2.1236946 -4.7773265
in kB -2.6196693 -5.8757851 -4.8597689 0.3593557 -0.3780595 -0.8504582
external PRESSURE = -4.4517411 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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.80041 10.49539 5.18468 -0.235053 -0.005927 0.036373
8.39438 7.87946 4.47620 0.001153 0.026486 0.029993
4.49083 9.06691 3.71281 -0.033255 -0.021820 -0.008481
19.75463 12.92529 7.01393 -0.899092 0.853319 0.083907
17.06625 11.61749 7.98070 -0.144699 -0.070042 1.214151
17.50835 15.52490 6.98055 0.454924 -0.096502 -0.059017
8.37238 9.74058 4.54371 0.491977 0.300092 0.456761
5.42143 10.66771 3.98016 -0.053123 -0.145675 0.015114
11.00755 10.64757 5.70223 0.169866 1.130122 -0.218674
13.20341 9.11994 4.95977 3.238524 3.896076 1.578803
11.52385 8.34223 7.57553 -0.006303 -1.264312 -0.442368
18.39857 11.65838 6.66429 -0.642899 0.833687 -1.559978
19.10064 14.63467 6.28373 0.251089 -0.297395 0.295239
18.78031 8.45900 6.22572 0.328957 1.069229 0.033447
16.76364 6.45902 5.17851 -0.236517 0.401508 -0.191238
16.64921 7.35691 8.13850 -0.385556 -0.067407 -0.576008
8.81206 10.36622 3.07825 -0.393006 0.065371 -0.104316
9.43842 10.27924 5.71643 -1.086050 -0.483749 0.092308
6.16921 11.21313 2.58692 -0.324701 0.252670 -0.475276
4.36591 11.86994 4.40441 -0.795538 0.071396 0.258409
17.51934 11.81425 5.22900 1.418880 2.915801 -3.011785
18.80136 10.11747 6.63180 1.056941 -3.556368 -0.357300
18.81969 14.36668 4.65377 0.428247 0.626439 -0.542598
20.43110 15.66791 6.44243 -0.676993 0.585400 0.830154
11.94256 9.26498 6.08712 -1.462749 -0.986041 1.517454
10.71718 9.09866 8.91330 -0.150963 1.256693 0.089195
13.04893 11.24759 4.44516 0.848422 -2.464849 0.392460
17.34855 7.46830 6.50692 0.285163 0.375812 0.314058
17.73130 7.73496 9.39121 1.940579 -1.232725 0.843780
17.79261 5.20908 4.58411 -0.120471 -0.191488 0.341628
6.48678 9.92040 6.07112 -0.082824 -0.003384 -0.003361
7.08202 11.50204 5.54683 -0.025719 -0.090954 -0.074313
8.05970 10.81928 2.62549 0.257897 -0.109893 0.094972
8.23579 7.41924 5.46156 -0.020118 0.011235 0.021520
9.34693 7.50112 4.07568 -0.010252 0.049347 -0.013848
7.59457 7.54712 3.80219 -0.063529 -0.150821 -0.076952
3.69463 9.19452 2.96606 -0.054256 -0.038264 -0.054915
4.02196 8.72355 4.64956 0.005665 0.007521 -0.017435
5.15382 8.25976 3.36475 -0.005235 0.036894 -0.006143
5.59532 11.65344 1.92332 0.330139 -0.225165 0.335568
3.51135 11.60126 4.80300 0.458586 0.179928 -0.222721
11.43336 11.08707 4.23135 -1.125174 0.300322 -0.130612
11.20477 11.89930 6.62669 -0.303331 -0.729590 0.307187
14.49545 9.03998 6.06340 -1.282726 -0.197799 -1.727104
13.55526 8.19186 3.81439 -0.721692 0.105446 0.171990
10.56100 7.21541 7.09333 0.521416 0.689696 0.390535
12.78563 7.69727 8.16340 -0.446706 0.431164 -0.417975
9.77640 9.49890 8.73756 0.495899 -0.373376 0.039975
11.20673 9.77346 9.54570 -0.217179 -0.754214 -0.692108
14.08641 11.33422 4.46027 0.594437 0.467469 -0.286220
11.68093 12.04563 5.18505 1.469786 -1.221039 -0.868209
19.23641 12.92427 8.02511 1.577052 0.544527 0.113648
20.92765 12.87627 6.98995 -2.284775 -0.144755 0.118659
17.85678 12.49825 4.39793 -1.079322 -2.466789 3.623622
17.37918 12.22681 9.21685 -1.257609 -2.212759 -3.755291
17.11839 10.30142 7.87495 -1.063517 3.856509 1.231422
16.13469 12.11505 7.40251 1.518018 -1.252023 1.857803
17.46793 16.54555 6.53553 0.192096 -0.320080 0.049299
17.55067 15.66992 8.07470 0.035055 -0.072672 -0.064703
16.52306 15.06934 6.74836 0.494013 -0.189897 -0.019276
18.99400 15.10198 4.01626 -0.156985 -0.564457 0.617386
20.37586 16.22668 7.26683 0.158354 -0.551314 -1.004010
19.04962 8.34499 4.73438 -0.044413 -0.003191 0.427729
19.94525 7.99971 7.05338 -0.178933 -0.184603 -0.193371
15.49958 5.81085 5.66176 0.170173 0.078360 0.028230
16.50226 7.33323 3.98216 0.045603 -0.138208 0.197605
15.58492 8.36960 8.40179 -0.080383 -0.041784 -0.278190
16.09196 5.96903 8.27060 0.141306 0.122750 0.014060
17.86024 8.70460 9.64597 0.027607 0.254857 0.176643
18.58734 7.15910 9.65526 -1.419438 0.973737 -0.526628
18.52757 5.42646 3.92608 0.211970 0.112740 -0.218373
18.07411 4.43423 5.18418 -0.048707 0.038730 -0.042297
-----------------------------------------------------------------------------------
total drift: 0.014617 0.023123 0.003217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -371.9041957875 eV
energy without entropy= -371.9159642203 energy(sigma->0) = -371.90811860
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.508 0.013 2.195
2 0.672 1.508 0.017 2.197
3 0.672 1.505 0.017 2.194
4 0.662 1.414 0.012 2.088
5 0.655 1.306 0.010 1.971
6 0.668 1.469 0.016 2.153
7 0.672 0.965 0.329 1.966
8 0.675 0.975 0.329 1.978
9 0.656 0.991 0.321 1.969
10 0.685 0.857 0.164 1.707
11 0.673 0.933 0.210 1.815
12 0.672 0.960 0.354 1.986
13 0.666 0.898 0.282 1.846
14 0.667 0.914 0.239 1.820
15 0.677 0.969 0.231 1.878
16 0.680 0.981 0.238 1.899
17 1.245 2.942 0.010 4.198
18 1.243 2.971 0.006 4.220
19 1.242 2.947 0.010 4.199
20 1.246 2.942 0.010 4.198
21 1.249 2.866 0.007 4.122
22 1.235 2.982 0.004 4.221
23 1.243 2.937 0.009 4.189
24 1.250 2.911 0.010 4.171
25 0.976 2.203 0.007 3.186
26 0.970 2.190 0.014 3.174
27 1.061 1.909 0.010 2.980
28 0.974 2.169 0.006 3.150
29 0.962 2.227 0.013 3.201
30 0.965 2.236 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.146 0.006 0.000 0.152
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.151 0.005 0.000 0.157
41 0.152 0.005 0.000 0.157
42 0.127 0.001 0.000 0.128
43 0.142 0.001 0.000 0.143
44 0.132 0.000 0.000 0.132
45 0.144 0.001 0.000 0.144
46 0.145 0.001 0.000 0.145
47 0.145 0.001 0.000 0.146
48 0.156 0.004 0.000 0.160
49 0.154 0.004 0.000 0.157
50 0.161 0.004 0.000 0.165
51 0.105 0.001 0.000 0.107
52 0.154 0.002 0.000 0.156
53 0.143 0.002 0.000 0.144
54 0.116 0.003 0.000 0.119
55 0.119 0.001 0.000 0.120
56 0.127 0.001 0.000 0.128
57 0.141 0.002 0.000 0.143
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.164
60 0.159 0.002 0.000 0.161
61 0.148 0.005 0.000 0.154
62 0.148 0.005 0.000 0.153
63 0.149 0.001 0.000 0.149
64 0.151 0.001 0.000 0.152
65 0.150 0.001 0.000 0.151
66 0.150 0.001 0.000 0.150
67 0.151 0.001 0.000 0.152
68 0.150 0.001 0.000 0.151
69 0.162 0.004 0.000 0.166
70 0.149 0.003 0.000 0.153
71 0.163 0.004 0.000 0.167
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 32.84 54.68 2.92 90.44
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 666.221
User time (sec): 600.433
System time (sec): 65.788
Elapsed time (sec): 668.030
Maximum memory used (kb): 1292760.
Average memory used (kb): N/A
Minor page faults: 356541
Major page faults: 0
Voluntary context switches: 11971