./iterations/neb0_image06_iter23_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:49:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.368 0.571 0.412- 32 1.10 31 1.10 8 1.85 7 1.87
2 0.363 0.459 0.557- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.459 0.499 0.393- 37 1.09 39 1.10 38 1.11 8 1.88
4 0.624 0.622 0.351- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.591 0.527 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.344 0.544 0.523- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.429 0.581 0.408- 20 1.66 19 1.68 1 1.85 3 1.88
9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.220 0.401 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.560 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.618 0.710 0.388- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.434 0.248- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.358 0.601 0.599- 33 0.98 7 1.66
18 0.289 0.543 0.516- 9 1.63 7 1.65
19 0.442 0.617 0.506- 40 0.97 8 1.68
20 0.441 0.634 0.326- 41 0.97 8 1.66
21 0.533 0.600 0.383- 54 0.99 12 1.67
22 0.581 0.495 0.321- 12 1.64 14 1.65
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.318- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.75 10 1.76 11 1.76
26 0.214 0.422 0.406- 48 1.02 49 1.02 11 1.72
27 0.146 0.500 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.356 0.291- 14 1.73 16 1.76 15 1.76
29 0.682 0.377 0.265- 69 1.02 70 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.619 0.395- 1 1.10
33 0.387 0.619 0.589- 17 0.98
34 0.355 0.421 0.508- 2 1.10
35 0.348 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.494 0.508 0.390- 3 1.09
38 0.449 0.475 0.329- 3 1.11
39 0.452 0.464 0.448- 3 1.10
40 0.473 0.630 0.513- 19 0.97
41 0.473 0.633 0.310- 20 0.97
42 0.237 0.591 0.637- 9 1.50
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.388 0.713- 10 1.49
45 0.229 0.490 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.357 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.384- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.119 0.486 0.685- 27 1.02
52 0.658 0.604 0.369- 4 1.10
53 0.623 0.622 0.277- 4 1.11
54 0.536 0.649 0.379- 21 0.99
55 0.623 0.500 0.507- 5 1.10
56 0.565 0.492 0.523- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.795 0.343- 24 0.97
63 0.527 0.432 0.220- 14 1.49
64 0.604 0.450 0.171- 14 1.49
65 0.563 0.249 0.376- 15 1.49
66 0.506 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.259 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.685 0.380 0.198- 29 1.02
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.221 0.194- 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)
0.367563320 0.570984620 0.412236970
0.363301590 0.459223490 0.557417430
0.458532350 0.499054490 0.393215840
0.624195460 0.621937170 0.350670960
0.591265710 0.527126240 0.503394980
0.635583010 0.727176520 0.504699220
0.344456830 0.544410810 0.522638330
0.428786630 0.581165130 0.407907040
0.239123330 0.547107900 0.556908390
0.196934880 0.460846830 0.698602330
0.219907910 0.401436130 0.516003830
0.581378260 0.559772490 0.388377850
0.617740580 0.710219870 0.387515550
0.574334770 0.434473910 0.248323620
0.543180090 0.299957330 0.314913960
0.641391600 0.330875320 0.316702140
0.357534390 0.601165550 0.598677080
0.289415750 0.542598170 0.515679880
0.442111110 0.616553910 0.506120170
0.441234820 0.633655600 0.325643330
0.532878020 0.600273250 0.383230760
0.580762170 0.495224280 0.321137160
0.562816870 0.725376690 0.376031290
0.645196660 0.759588800 0.317590170
0.219406540 0.469129130 0.591136480
0.213827350 0.422437620 0.405514600
0.146487290 0.499792360 0.718907440
0.586837660 0.356262580 0.291423430
0.682380090 0.377178200 0.265405070
0.519406260 0.256878900 0.227784540
0.357814870 0.535275270 0.359851620
0.352253980 0.619314900 0.395090520
0.387414420 0.619450900 0.589016930
0.354661880 0.420574410 0.508108920
0.347595430 0.445328230 0.621142450
0.399649890 0.457921520 0.567382320
0.494429680 0.508406180 0.390289810
0.449392390 0.475028150 0.329376570
0.452428660 0.463644500 0.448352550
0.472989090 0.630005160 0.513249810
0.472729980 0.632857470 0.310115910
0.237340340 0.591413360 0.637187140
0.210148720 0.575323000 0.485287510
0.190268030 0.387693240 0.712924010
0.228510020 0.490004540 0.764719620
0.263193030 0.364797090 0.521881650
0.182318130 0.356789300 0.542693680
0.240850680 0.437271150 0.369669620
0.185882450 0.446028700 0.383505070
0.145738310 0.549412050 0.733727490
0.118500510 0.486055660 0.685269500
0.657566950 0.603677170 0.369304360
0.622505100 0.622415460 0.277065840
0.536448530 0.649246960 0.379071920
0.623308120 0.500354130 0.506669760
0.564850160 0.491880260 0.523156030
0.591958910 0.567782980 0.552887240
0.630323110 0.779958410 0.522821150
0.671171980 0.715758660 0.513995290
0.616611020 0.696614740 0.552460000
0.552056120 0.771032870 0.372935030
0.663109150 0.795265330 0.342575340
0.526690500 0.432360620 0.219545180
0.603590590 0.450418080 0.170887490
0.563171730 0.249208600 0.375980310
0.506373240 0.337990290 0.358120840
0.650704180 0.336987730 0.414157310
0.645270450 0.259461360 0.288469090
0.695822520 0.417840330 0.295768260
0.685453950 0.379997610 0.198074190
0.497074420 0.279941570 0.186978370
0.536779790 0.221265030 0.193976070
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)
0.36756332 0.57098462 0.41223697
0.36330159 0.45922349 0.55741743
0.45853235 0.49905449 0.39321584
0.62419546 0.62193717 0.35067096
0.59126571 0.52712624 0.50339498
0.63558301 0.72717652 0.50469922
0.34445683 0.54441081 0.52263833
0.42878663 0.58116513 0.40790704
0.23912333 0.54710790 0.55690839
0.19693488 0.46084683 0.69860233
0.21990791 0.40143613 0.51600383
0.58137826 0.55977249 0.38837785
0.61774058 0.71021987 0.38751555
0.57433477 0.43447391 0.24832362
0.54318009 0.29995733 0.31491396
0.64139160 0.33087532 0.31670214
0.35753439 0.60116555 0.59867708
0.28941575 0.54259817 0.51567988
0.44211111 0.61655391 0.50612017
0.44123482 0.63365560 0.32564333
0.53287802 0.60027325 0.38323076
0.58076217 0.49522428 0.32113716
0.56281687 0.72537669 0.37603129
0.64519666 0.75958880 0.31759017
0.21940654 0.46912913 0.59113648
0.21382735 0.42243762 0.40551460
0.14648729 0.49979236 0.71890744
0.58683766 0.35626258 0.29142343
0.68238009 0.37717820 0.26540507
0.51940626 0.25687890 0.22778454
0.35781487 0.53527527 0.35985162
0.35225398 0.61931490 0.39509052
0.38741442 0.61945090 0.58901693
0.35466188 0.42057441 0.50810892
0.34759543 0.44532823 0.62114245
0.39964989 0.45792152 0.56738232
0.49442968 0.50840618 0.39028981
0.44939239 0.47502815 0.32937657
0.45242866 0.46364450 0.44835255
0.47298909 0.63000516 0.51324981
0.47272998 0.63285747 0.31011591
0.23734034 0.59141336 0.63718714
0.21014872 0.57532300 0.48528751
0.19026803 0.38769324 0.71292401
0.22851002 0.49000454 0.76471962
0.26319303 0.36479709 0.52188165
0.18231813 0.35678930 0.54269368
0.24085068 0.43727115 0.36966962
0.18588245 0.44602870 0.38350507
0.14573831 0.54941205 0.73372749
0.11850051 0.48605566 0.68526950
0.65756695 0.60367717 0.36930436
0.62250510 0.62241546 0.27706584
0.53644853 0.64924696 0.37907192
0.62330812 0.50035413 0.50666976
0.56485016 0.49188026 0.52315603
0.59195891 0.56778298 0.55288724
0.63032311 0.77995841 0.52282115
0.67117198 0.71575866 0.51399529
0.61661102 0.69661474 0.55246000
0.55205612 0.77103287 0.37293503
0.66310915 0.79526533 0.34257534
0.52669050 0.43236062 0.21954518
0.60359059 0.45041808 0.17088749
0.56317173 0.24920860 0.37598031
0.50637324 0.33799029 0.35812084
0.65070418 0.33698773 0.41415731
0.64527045 0.25946136 0.28846909
0.69582252 0.41784033 0.29576826
0.68545395 0.37999761 0.19807419
0.49707442 0.27994157 0.18697837
0.53677979 0.22126503 0.19397607
position of ions in cartesian coordinates (Angst):
11.02689960 11.41969240 6.18355455
10.89904770 9.18446980 8.36126145
13.75597050 9.98108980 5.89823760
18.72586380 12.43874340 5.26006440
17.73797130 10.54252480 7.55092470
19.06749030 14.54353040 7.57048830
10.33370490 10.88821620 7.83957495
12.86359890 11.62330260 6.11860560
7.17369990 10.94215800 8.35362585
5.90804640 9.21693660 10.47903495
6.59723730 8.02872260 7.74005745
17.44134780 11.19544980 5.82566775
18.53221740 14.20439740 5.81273325
17.23004310 8.68947820 3.72485430
16.29540270 5.99914660 4.72370940
19.24174800 6.61750640 4.75053210
10.72603170 12.02331100 8.98015620
8.68247250 10.85196340 7.73519820
13.26333330 12.33107820 7.59180255
13.23704460 12.67311200 4.88464995
15.98634060 12.00546500 5.74846140
17.42286510 9.90448560 4.81705740
16.88450610 14.50753380 5.64046935
19.35589980 15.19177600 4.76385255
6.58219620 9.38258260 8.86704720
6.41482050 8.44875240 6.08271900
4.39461870 9.99584720 10.78361160
17.60512980 7.12525160 4.37135145
20.47140270 7.54356400 3.98107605
15.58218780 5.13757800 3.41676810
10.73444610 10.70550540 5.39777430
10.56761940 12.38629800 5.92635780
11.62243260 12.38901800 8.83525395
10.63985640 8.41148820 7.62163380
10.42786290 8.90656460 9.31713675
11.98949670 9.15843040 8.51073480
14.83289040 10.16812360 5.85434715
13.48177170 9.50056300 4.94064855
13.57285980 9.27289000 6.72528825
14.18967270 12.60010320 7.69874715
14.18189940 12.65714940 4.65173865
7.12021020 11.82826720 9.55780710
6.30446160 11.50646000 7.27931265
5.70804090 7.75386480 10.69386015
6.85530060 9.80009080 11.47079430
7.89579090 7.29594180 7.82822475
5.46954390 7.13578600 8.14040520
7.22552040 8.74542300 5.54504430
5.57647350 8.92057400 5.75257605
4.37214930 10.98824100 11.00591235
3.55501530 9.72111320 10.27904250
19.72700850 12.07354340 5.53956540
18.67515300 12.44830920 4.15598760
16.09345590 12.98493920 5.68607880
18.69924360 10.00708260 7.60004640
16.94550480 9.83760520 7.84734045
17.75876730 11.35565960 8.29330860
18.90969330 15.59916820 7.84231725
20.13515940 14.31517320 7.70992935
18.49833060 13.93229480 8.28690000
16.56168360 15.42065740 5.59402545
19.89327450 15.90530660 5.13863010
15.80071500 8.64721240 3.29317770
18.10771770 9.00836160 2.56331235
16.89515190 4.98417200 5.63970465
15.19119720 6.75980580 5.37181260
19.52112540 6.73975460 6.21235965
19.35811350 5.18922720 4.32703635
20.87467560 8.35680660 4.43652390
20.56361850 7.59995220 2.97111285
14.91223260 5.59883140 2.80467555
16.10339370 4.42530060 2.90964105
--------------------------------------------------------------------------------------------------------
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 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 4246 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1628176E+04 (-0.4227962E+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 = 16321.84906116
-Hartree energ DENC = -21837.62106498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27710276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00807506
eigenvalues EBANDS = -926.18698462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1628.17614157 eV
energy without entropy = 1628.16806651 energy(sigma->0) = 1628.17344988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324902E+04 (-0.1246521E+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 = 16321.84906116
-Hartree energ DENC = -21837.62106498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27710276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04155633
eigenvalues EBANDS = -2251.03916359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.27433120 eV
energy without entropy = 303.31588753 energy(sigma->0) = 303.28818331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6552122E+03 (-0.6490744E+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 = 16321.84906116
-Hartree energ DENC = -21837.62106498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27710276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02148865
eigenvalues EBANDS = -2906.31437491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.93783514 eV
energy without entropy = -351.95932379 energy(sigma->0) = -351.94499802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8095676E+02 (-0.8060698E+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 = 16321.84906116
-Hartree energ DENC = -21837.62106498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27710276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03354788
eigenvalues EBANDS = -2987.28319527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.89459626 eV
energy without entropy = -432.92814414 energy(sigma->0) = -432.90577889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1916721E+01 (-0.1912939E+01)
number of electron 184.0000044 magnetization
augmentation part 8.2905915 magnetization
Broyden mixing:
rms(total) = 0.42599E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44192E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -21837.62106498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27710276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03374700
eigenvalues EBANDS = -2989.20011494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81131681 eV
energy without entropy = -434.84506382 energy(sigma->0) = -434.82256581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4578851E+02 (-0.1483334E+02)
number of electron 184.0000042 magnetization
augmentation part 6.4137969 magnetization
Broyden mixing:
rms(total) = 0.20788E+01 rms(broyden)= 0.20781E+01
rms(prec ) = 0.21166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22262.34753758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.50384842
PAW double counting = 10131.84297042 -9986.35276967
entropy T*S EENTRO = 0.04307110
eigenvalues EBANDS = -2538.80316061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02281116 eV
energy without entropy = -389.06588226 energy(sigma->0) = -389.03716819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3477637E+01 (-0.1254937E+01)
number of electron 184.0000043 magnetization
augmentation part 6.1160280 magnetization
Broyden mixing:
rms(total) = 0.10347E+01 rms(broyden)= 0.10344E+01
rms(prec ) = 0.10594E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2928
1.2928 1.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22403.61699660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.74008287
PAW double counting = 15067.61900503 -14922.88108801
entropy T*S EENTRO = 0.04584478
eigenvalues EBANDS = -2401.54278927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54517445 eV
energy without entropy = -385.59101923 energy(sigma->0) = -385.56045604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1423384E+01 (-0.1971340E+00)
number of electron 184.0000043 magnetization
augmentation part 6.2130031 magnetization
Broyden mixing:
rms(total) = 0.42477E+00 rms(broyden)= 0.42468E+00
rms(prec ) = 0.44475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2737 1.0783 1.0783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22475.93924415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.68610473
PAW double counting = 17281.60378821 -17137.08532039
entropy T*S EENTRO = 0.05087606
eigenvalues EBANDS = -2331.52876174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12179053 eV
energy without entropy = -384.17266658 energy(sigma->0) = -384.13874921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5345050E+00 (-0.1825362E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1836364 magnetization
Broyden mixing:
rms(total) = 0.11057E+00 rms(broyden)= 0.11041E+00
rms(prec ) = 0.12952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
2.3224 1.0445 1.0445 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22557.14543016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.83997087
PAW double counting = 18939.64350251 -18795.43414832
entropy T*S EENTRO = 0.01612964
eigenvalues EBANDS = -2253.59807685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58728556 eV
energy without entropy = -383.60341519 energy(sigma->0) = -383.59266210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6183869E-01 (-0.1267712E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1721457 magnetization
Broyden mixing:
rms(total) = 0.83014E-01 rms(broyden)= 0.82978E-01
rms(prec ) = 0.99630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
2.2683 1.3006 0.9031 1.0265 1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22575.39801549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36595273
PAW double counting = 19035.56767692 -18891.33362693
entropy T*S EENTRO = 0.02125819
eigenvalues EBANDS = -2235.83945903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52544686 eV
energy without entropy = -383.54670505 energy(sigma->0) = -383.53253293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3768376E-01 (-0.8823937E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1735420 magnetization
Broyden mixing:
rms(total) = 0.50620E-01 rms(broyden)= 0.50580E-01
rms(prec ) = 0.66492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.0196 2.0196 1.0810 1.0810 0.8380 0.8380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22590.73891526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59532138
PAW double counting = 19018.92101904 -18874.61539119
entropy T*S EENTRO = 0.02959929
eigenvalues EBANDS = -2220.77016313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48776311 eV
energy without entropy = -383.51736240 energy(sigma->0) = -383.49762954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2076892E-01 (-0.2757915E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1709696 magnetization
Broyden mixing:
rms(total) = 0.34437E-01 rms(broyden)= 0.34414E-01
rms(prec ) = 0.48001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
2.3067 2.3067 1.1155 1.1155 0.8511 0.8023 0.8023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22607.62844798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90402527
PAW double counting = 19013.25122434 -18868.90095728
entropy T*S EENTRO = 0.03289012
eigenvalues EBANDS = -2204.21649541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46699419 eV
energy without entropy = -383.49988431 energy(sigma->0) = -383.47795757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7716478E-02 (-0.1779095E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1686455 magnetization
Broyden mixing:
rms(total) = 0.33794E-01 rms(broyden)= 0.33744E-01
rms(prec ) = 0.43662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
2.5448 2.5448 1.1340 1.1340 0.9109 0.9728 0.9728 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22621.63152051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12768036
PAW double counting = 19006.51899901 -18862.14033112
entropy T*S EENTRO = 0.03606641
eigenvalues EBANDS = -2190.46093861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45927771 eV
energy without entropy = -383.49534412 energy(sigma->0) = -383.47129985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1068366E-02 (-0.2781158E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1670641 magnetization
Broyden mixing:
rms(total) = 0.29177E-01 rms(broyden)= 0.29008E-01
rms(prec ) = 0.37220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
3.1382 2.5498 1.1529 1.1503 1.1503 0.9320 0.9320 0.7070 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22632.93722134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27236358
PAW double counting = 18989.26445754 -18844.86478579
entropy T*S EENTRO = 0.04252985
eigenvalues EBANDS = -2179.32631993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45820935 eV
energy without entropy = -383.50073920 energy(sigma->0) = -383.47238597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2134976E-02 (-0.9528573E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1651668 magnetization
Broyden mixing:
rms(total) = 0.31552E-01 rms(broyden)= 0.31475E-01
rms(prec ) = 0.36172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
2.9751 2.6813 1.3064 1.3064 1.0567 1.0567 0.7917 0.7917 0.4157 0.4157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22643.21694367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40505891
PAW double counting = 18977.50307275 -18833.09148997
entropy T*S EENTRO = 0.04001340
eigenvalues EBANDS = -2169.19082250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46034432 eV
energy without entropy = -383.50035773 energy(sigma->0) = -383.47368213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5108401E-02 (-0.1352560E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1642490 magnetization
Broyden mixing:
rms(total) = 0.23515E-01 rms(broyden)= 0.23417E-01
rms(prec ) = 0.28493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
3.5009 2.5339 1.5122 0.8987 0.8987 1.2090 1.0699 0.9135 0.9135 0.4615
0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22646.63888522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43413632
PAW double counting = 18970.37092222 -18825.95958487
entropy T*S EENTRO = 0.04269849
eigenvalues EBANDS = -2165.80550643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46545273 eV
energy without entropy = -383.50815122 energy(sigma->0) = -383.47968556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8422211E-02 (-0.1110715E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1643726 magnetization
Broyden mixing:
rms(total) = 0.14999E-01 rms(broyden)= 0.14844E-01
rms(prec ) = 0.17949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
3.9356 2.4580 1.5126 1.2102 1.2102 1.1346 1.1346 0.8141 0.8141 0.7544
0.5187 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22653.45797205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48072546
PAW double counting = 18961.61558185 -18817.19854481
entropy T*S EENTRO = 0.04145059
eigenvalues EBANDS = -2159.04588272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47387494 eV
energy without entropy = -383.51532552 energy(sigma->0) = -383.48769180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7675893E-02 (-0.2443691E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1648180 magnetization
Broyden mixing:
rms(total) = 0.23272E-01 rms(broyden)= 0.23226E-01
rms(prec ) = 0.26387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
4.0786 2.4780 1.6583 1.6583 1.1150 1.1150 1.0341 0.8673 0.8673 0.7408
0.5047 0.5047 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22657.69216518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50467392
PAW double counting = 18959.37879237 -18814.95875534
entropy T*S EENTRO = 0.04202466
eigenvalues EBANDS = -2154.84688801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48155083 eV
energy without entropy = -383.52357549 energy(sigma->0) = -383.49555905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6256606E-02 (-0.9568159E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1650713 magnetization
Broyden mixing:
rms(total) = 0.71744E-02 rms(broyden)= 0.70940E-02
rms(prec ) = 0.89074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
5.1871 2.5359 2.2512 1.9166 1.1543 1.1543 0.9782 0.9782 0.8621 0.8621
0.8630 0.5252 0.5252 0.3300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22660.32795207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50856670
PAW double counting = 18958.75745738 -18814.33554724
entropy T*S EENTRO = 0.04387823
eigenvalues EBANDS = -2152.22497721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48780744 eV
energy without entropy = -383.53168567 energy(sigma->0) = -383.50243351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8604072E-02 (-0.1782775E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1645976 magnetization
Broyden mixing:
rms(total) = 0.84241E-02 rms(broyden)= 0.83667E-02
rms(prec ) = 0.94657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
5.5015 2.8409 2.3709 1.7662 1.2728 1.2728 0.8557 0.8557 0.9632 0.9632
0.8246 0.8246 0.5535 0.5535 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22664.30009385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52293630
PAW double counting = 18959.36050774 -18814.93870916
entropy T*S EENTRO = 0.04620792
eigenvalues EBANDS = -2148.27802721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49641151 eV
energy without entropy = -383.54261943 energy(sigma->0) = -383.51181415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3770230E-02 (-0.1001043E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1639940 magnetization
Broyden mixing:
rms(total) = 0.10606E-01 rms(broyden)= 0.10598E-01
rms(prec ) = 0.11880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
5.9033 2.9710 2.4531 1.7086 1.2846 1.2846 1.0043 1.0043 0.9040 0.9040
0.7878 0.7878 0.6843 0.5234 0.5234 0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.24414106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52206402
PAW double counting = 18961.16816248 -18816.74737777
entropy T*S EENTRO = 0.04766361
eigenvalues EBANDS = -2147.33731977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50018174 eV
energy without entropy = -383.54784535 energy(sigma->0) = -383.51606961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1583890E-02 (-0.2530364E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1643097 magnetization
Broyden mixing:
rms(total) = 0.64114E-02 rms(broyden)= 0.64070E-02
rms(prec ) = 0.74090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
6.0596 2.9736 2.4334 1.4576 1.4576 1.2464 1.0462 1.0462 0.8207 0.8207
0.8436 0.8436 0.6898 0.6898 0.5344 0.5344 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.85466246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52069737
PAW double counting = 18962.30353667 -18817.88211459
entropy T*S EENTRO = 0.04849567
eigenvalues EBANDS = -2146.72848504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50176563 eV
energy without entropy = -383.55026130 energy(sigma->0) = -383.51793085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3446213E-03 (-0.6711522E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1641675 magnetization
Broyden mixing:
rms(total) = 0.55766E-02 rms(broyden)= 0.55752E-02
rms(prec ) = 0.65366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
6.0671 2.9603 2.4407 1.4998 1.4998 1.1265 1.0687 1.0687 0.8723 0.8723
0.8442 0.8442 0.7033 0.7033 0.5319 0.5319 0.3296 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22666.05625608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52137991
PAW double counting = 18962.03018905 -18817.60873045
entropy T*S EENTRO = 0.04889768
eigenvalues EBANDS = -2146.52835710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50211025 eV
energy without entropy = -383.55100793 energy(sigma->0) = -383.51840947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.1276098E-03 (-0.6978648E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1641243 magnetization
Broyden mixing:
rms(total) = 0.56394E-02 rms(broyden)= 0.56394E-02
rms(prec ) = 0.65818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
6.0731 2.9647 2.4406 1.3125 1.4791 1.2942 1.2942 1.0879 1.0879 0.8701
0.8701 0.8656 0.8656 0.7156 0.7156 0.5399 0.5399 0.3296 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22666.03215484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52184975
PAW double counting = 18961.98777009 -18817.56638116
entropy T*S EENTRO = 0.04875371
eigenvalues EBANDS = -2146.55258694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50198264 eV
energy without entropy = -383.55073635 energy(sigma->0) = -383.51823387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) : 0.3527722E-03 (-0.2317944E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1640872 magnetization
Broyden mixing:
rms(total) = 0.58320E-02 rms(broyden)= 0.58314E-02
rms(prec ) = 0.67386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
6.3033 3.3717 3.0155 2.3791 1.8241 1.2434 1.2434 0.8661 0.8661 1.0503
1.0503 0.9624 0.9624 0.7946 0.7946 0.6404 0.6404 0.5257 0.5257 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.91998401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52240033
PAW double counting = 18961.70725359 -18817.28581752
entropy T*S EENTRO = 0.04806668
eigenvalues EBANDS = -2146.66431569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50162987 eV
energy without entropy = -383.54969655 energy(sigma->0) = -383.51765209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.5028366E-04 (-0.3904964E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1641541 magnetization
Broyden mixing:
rms(total) = 0.36665E-02 rms(broyden)= 0.36521E-02
rms(prec ) = 0.43415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
6.5288 4.8782 3.0668 2.4184 1.5360 1.5360 0.9279 0.9279 1.0086 1.0086
1.1652 1.0794 1.0794 0.8374 0.8374 0.7150 0.7150 0.5285 0.5285 0.3296
0.5380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.68424828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51946227
PAW double counting = 18960.53889747 -18816.11640626
entropy T*S EENTRO = 0.04568490
eigenvalues EBANDS = -2146.89573644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50157958 eV
energy without entropy = -383.54726448 energy(sigma->0) = -383.51680788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.3365557E-03 (-0.5901971E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1641667 magnetization
Broyden mixing:
rms(total) = 0.36255E-02 rms(broyden)= 0.36169E-02
rms(prec ) = 0.42250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
6.5294 4.6895 3.0648 2.4204 1.5318 1.5318 0.9354 0.9354 1.0124 1.0124
1.1774 1.0746 1.0746 0.8412 0.8412 0.7249 0.7249 0.5281 0.5281 0.5453
0.3296 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.46417070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51770990
PAW double counting = 18960.25803584 -18815.83502028
entropy T*S EENTRO = 0.04395245
eigenvalues EBANDS = -2147.11319011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50191614 eV
energy without entropy = -383.54586859 energy(sigma->0) = -383.51656696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1155224E-03 (-0.1814728E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1643453 magnetization
Broyden mixing:
rms(total) = 0.39220E-02 rms(broyden)= 0.39211E-02
rms(prec ) = 0.45157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
6.5896 4.2344 3.1029 2.4498 0.8906 1.6373 1.6373 0.8782 0.8782 1.0294
1.0294 1.1327 1.0707 1.0707 0.8361 0.8361 0.7597 0.7597 0.5277 0.5277
0.5522 0.3296 0.4246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.56062940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51779014
PAW double counting = 18960.45607767 -18816.03302016
entropy T*S EENTRO = 0.04431516
eigenvalues EBANDS = -2147.01733183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50203166 eV
energy without entropy = -383.54634683 energy(sigma->0) = -383.51680338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6856109E-03 (-0.3980144E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1643155 magnetization
Broyden mixing:
rms(total) = 0.41482E-02 rms(broyden)= 0.41457E-02
rms(prec ) = 0.47212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
7.0405 4.1615 4.1615 3.1157 2.4407 1.8344 1.8344 1.3987 0.7833 0.7833
0.9917 0.9917 1.0277 1.0277 0.8654 0.8654 0.9244 0.9244 0.8141 0.3296
0.5279 0.5279 0.6411 0.5287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.79400024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51817704
PAW double counting = 18961.85384595 -18817.43102738
entropy T*S EENTRO = 0.04473080
eigenvalues EBANDS = -2146.78521019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50271727 eV
energy without entropy = -383.54744807 energy(sigma->0) = -383.51762754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.6354313E-03 (-0.3187713E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1641928 magnetization
Broyden mixing:
rms(total) = 0.11923E-01 rms(broyden)= 0.11881E-01
rms(prec ) = 0.12907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
7.2779 3.9770 3.3181 2.3699 2.0259 2.0259 1.3360 1.3360 1.2876 0.8126
0.8126 1.0742 1.0742 0.9595 0.9595 0.8588 0.8588 0.8955 0.8955 0.8562
0.3296 0.5281 0.5281 0.6239 0.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22667.50016309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52655010
PAW double counting = 18969.20492043 -18824.78468183
entropy T*S EENTRO = 0.05323979
eigenvalues EBANDS = -2145.09398485
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50335270 eV
energy without entropy = -383.55659249 energy(sigma->0) = -383.52109930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2022641E-02 (-0.3045943E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1641686 magnetization
Broyden mixing:
rms(total) = 0.63371E-02 rms(broyden)= 0.62767E-02
rms(prec ) = 0.69672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
7.3624 6.2836 3.4301 2.1991 2.1991 2.1157 1.2379 1.2379 1.3511 0.8181
0.8181 0.9739 0.9739 1.0796 1.0796 0.8459 0.8459 0.9647 0.7729 0.7453
0.7453 0.3296 0.5277 0.5277 0.5470 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22666.10395392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51138764
PAW double counting = 18962.05328430 -18817.62944251
entropy T*S EENTRO = 0.04460763
eigenvalues EBANDS = -2146.47202523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50537534 eV
energy without entropy = -383.54998298 energy(sigma->0) = -383.52024456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.9387792E-03 (-0.2049961E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1645593 magnetization
Broyden mixing:
rms(total) = 0.67239E-02 rms(broyden)= 0.67149E-02
rms(prec ) = 0.73348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5807
7.5381 7.5109 3.5293 2.3398 2.3398 1.9672 1.1997 1.1997 1.3435 1.0294
1.0294 0.8333 0.8333 1.0981 1.0981 0.8468 0.8468 0.9571 0.7424 0.7424
0.7405 0.3296 0.5375 0.5276 0.5276 0.4948 0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.59393913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50554912
PAW double counting = 18959.55387130 -18815.12860458
entropy T*S EENTRO = 0.04220244
eigenvalues EBANDS = -2146.97616002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50631412 eV
energy without entropy = -383.54851657 energy(sigma->0) = -383.52038161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6518796E-03 (-0.8335344E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1645659 magnetization
Broyden mixing:
rms(total) = 0.78127E-02 rms(broyden)= 0.78092E-02
rms(prec ) = 0.83491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
8.4742 7.6022 3.7778 2.3592 2.3592 1.7641 1.1468 1.1468 1.3912 1.0974
1.0974 0.8930 0.8930 1.0940 1.0940 0.9857 0.8642 0.8642 0.7744 0.7744
0.7488 0.5237 0.5237 0.3296 0.5277 0.5277 0.5547 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.35910196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50420097
PAW double counting = 18958.98734480 -18814.56182070
entropy T*S EENTRO = 0.04136100
eigenvalues EBANDS = -2147.20971687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50696600 eV
energy without entropy = -383.54832700 energy(sigma->0) = -383.52075300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6093031E-03 (-0.1834136E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1645209 magnetization
Broyden mixing:
rms(total) = 0.86552E-02 rms(broyden)= 0.86538E-02
rms(prec ) = 0.92275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
9.3879 7.6390 3.8042 2.3909 2.3909 1.7010 1.0327 1.0327 1.4108 1.0156
1.0156 1.0962 1.0962 1.0764 1.0764 0.8669 0.8669 0.9889 0.6192 0.6192
0.7901 0.7901 0.7196 0.5277 0.5277 0.3296 0.5455 0.4310 0.4310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.08540120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50301806
PAW double counting = 18958.51756186 -18814.09207107
entropy T*S EENTRO = 0.04064197
eigenvalues EBANDS = -2147.48209168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50757531 eV
energy without entropy = -383.54821727 energy(sigma->0) = -383.52112263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2265004E-03 (-0.2625877E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1645951 magnetization
Broyden mixing:
rms(total) = 0.10483E-01 rms(broyden)= 0.10483E-01
rms(prec ) = 0.11140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
9.6472 7.6267 3.8331 2.3962 2.3962 1.6851 1.1191 1.1191 1.4280 0.9367
0.9367 1.0803 1.0803 1.0740 1.0740 0.8661 0.8661 0.9750 0.6370 0.6370
0.7967 0.7967 0.7173 0.5277 0.5277 0.5499 0.3296 0.4255 0.2812 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22664.90963714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50248592
PAW double counting = 18958.13720089 -18813.71156473
entropy T*S EENTRO = 0.04024024
eigenvalues EBANDS = -2147.65729374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50780181 eV
energy without entropy = -383.54804205 energy(sigma->0) = -383.52121522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1087487E-04 (-0.3905392E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1646953 magnetization
Broyden mixing:
rms(total) = 0.10866E-01 rms(broyden)= 0.10866E-01
rms(prec ) = 0.11516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
9.3217 7.6366 3.8406 2.4153 2.4153 1.5399 1.5399 1.0700 1.0700 0.9754
0.9754 1.0801 1.0801 1.0739 1.0739 0.8668 0.8668 0.9750 0.6329 0.6329
0.8061 0.8061 0.7080 0.5277 0.5277 0.5466 0.0935 0.3296 0.4177 0.2447
0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22664.89990732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50242591
PAW double counting = 18958.11393185 -18813.68828031
entropy T*S EENTRO = 0.04022082
eigenvalues EBANDS = -2147.66697039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50781268 eV
energy without entropy = -383.54803351 energy(sigma->0) = -383.52121962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.2794436E-04 (-0.7907874E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1647298 magnetization
Broyden mixing:
rms(total) = 0.10877E-01 rms(broyden)= 0.10877E-01
rms(prec ) = 0.11493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
7.9843 7.7153 3.9475 2.4522 2.4522 1.1658 1.4677 1.4677 0.9656 0.9656
1.2177 1.2177 0.9659 0.9659 1.0375 1.0375 0.8878 0.8878 0.7650 0.7650
0.8729 0.8729 0.8514 0.7948 0.5746 0.5277 0.5277 0.3296 0.4837 0.4837
0.4414 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22664.99950508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50234287
PAW double counting = 18958.21214966 -18813.78631528
entropy T*S EENTRO = 0.04045408
eigenvalues EBANDS = -2147.56767774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50778474 eV
energy without entropy = -383.54823882 energy(sigma->0) = -383.52126943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3201206E-03 (-0.1381474E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1650078 magnetization
Broyden mixing:
rms(total) = 0.13218E-01 rms(broyden)= 0.13217E-01
rms(prec ) = 0.13738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
8.0071 7.7091 3.9493 2.4533 2.4533 1.0970 1.4710 1.4710 0.9694 0.9694
1.2161 1.2161 0.9527 0.9527 1.0452 1.0452 0.8897 0.8897 0.7574 0.7574
0.8647 0.8647 0.8450 0.8019 0.0677 0.5756 0.5278 0.5278 0.3296 0.4849
0.4849 0.4432 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.04773715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49967226
PAW double counting = 18955.57840203 -18811.15118908
entropy T*S EENTRO = 0.04076812
eigenvalues EBANDS = -2147.51878779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50810486 eV
energy without entropy = -383.54887298 energy(sigma->0) = -383.52169423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1897992E-04 (-0.3158721E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1649741 magnetization
Broyden mixing:
rms(total) = 0.13396E-01 rms(broyden)= 0.13396E-01
rms(prec ) = 0.13900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
8.1426 7.7015 3.9677 2.4482 2.4482 0.9227 1.5116 1.5116 0.9733 0.9733
0.4483 1.2011 1.2011 0.9272 0.9272 1.0569 1.0569 0.8906 0.8906 0.7594
0.7594 0.9553 0.8250 0.8250 0.7557 0.5728 0.5276 0.5276 0.3296 0.4801
0.4801 0.4441 0.1496 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.08291223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49956641
PAW double counting = 18955.13260636 -18810.70510938
entropy T*S EENTRO = 0.04082954
eigenvalues EBANDS = -2147.48387130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50812384 eV
energy without entropy = -383.54895338 energy(sigma->0) = -383.52173369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4638005E-06 (-0.1590307E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1649741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16321.84906116
-Hartree energ DENC = -22665.07409049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49950481
PAW double counting = 18955.10335076 -18810.67590170
entropy T*S EENTRO = 0.04081210
eigenvalues EBANDS = -2147.49256654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50812430 eV
energy without entropy = -383.54893641 energy(sigma->0) = -383.52172834
--------------------------------------------------------------------------------------------------------
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 -57.2103 2 -57.2835 3 -57.2204 4 -58.0072 5 -57.9058
6 -58.3614 7 -92.9011 8 -92.8974 9 -93.1058 10 -92.9230
11 -92.8915 12 -93.6048 13 -93.9598 14 -93.4204 15 -93.0010
16 -93.1481 17 -79.2588 18 -79.6945 19 -79.8900 20 -79.5181
21 -80.0181 22 -80.1554 23 -81.0007 24 -80.6205 25 -72.0506
26 -72.2660 27 -72.4198 28 -72.1528 29 -72.6662 30 -72.3031
31 -41.3515 32 -41.2723 33 -43.3221 34 -41.0788 35 -41.0411
36 -41.0962 37 -41.0362 38 -41.0186 39 -41.0395 40 -44.2236
41 -43.8082 42 -39.8732 43 -39.7821 44 -39.9352 45 -39.9265
46 -39.8470 47 -39.9026 48 -42.9810 49 -43.0033 50 -43.1160
51 -43.1334 52 -42.1219 53 -42.0569 54 -43.9294 55 -41.6943
56 -41.6368 57 -41.7335 58 -42.1764 59 -42.1470 60 -42.1303
61 -45.2814 62 -45.0432 63 -40.1599 64 -40.1379 65 -40.0818
66 -40.0515 67 -40.0901 68 -40.0830 69 -43.4046 70 -43.3719
71 -43.0415 72 -43.0596
E-fermi : -5.2842 XC(G=0): -1.0680 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5164 2.00000
2 -24.9270 2.00000
3 -24.5882 2.00000
4 -24.3868 2.00000
5 -24.0540 2.00000
6 -23.9833 2.00000
7 -23.7909 2.00000
8 -23.4598 2.00000
9 -20.8214 2.00000
10 -20.6000 2.00000
11 -20.4799 2.00000
12 -20.4224 2.00000
13 -19.7854 2.00000
14 -19.6252 2.00000
15 -17.6513 2.00000
16 -17.1544 2.00000
17 -16.7968 2.00000
18 -16.7457 2.00000
19 -16.2489 2.00000
20 -15.9736 2.00000
21 -14.2311 2.00000
22 -13.8252 2.00000
23 -13.4995 2.00000
24 -13.0949 2.00000
25 -12.9926 2.00000
26 -12.8482 2.00000
27 -12.7632 2.00000
28 -12.6170 2.00000
29 -12.2078 2.00000
30 -12.1236 2.00000
31 -11.8085 2.00000
32 -11.7345 2.00000
33 -11.5588 2.00000
34 -11.4764 2.00000
35 -11.4647 2.00000
36 -11.3937 2.00000
37 -10.9404 2.00000
38 -10.6083 2.00000
39 -10.4611 2.00000
40 -10.4196 2.00000
41 -10.2244 2.00000
42 -10.1235 2.00000
43 -9.8779 2.00000
44 -9.8241 2.00000
45 -9.7554 2.00000
46 -9.7107 2.00000
47 -9.6601 2.00000
48 -9.5935 2.00000
49 -9.5282 2.00000
50 -9.4978 2.00000
51 -9.3131 2.00000
52 -9.2201 2.00000
53 -9.1751 2.00000
54 -9.1082 2.00000
55 -8.9748 2.00000
56 -8.9151 2.00000
57 -8.8356 2.00000
58 -8.7788 2.00000
59 -8.6595 2.00000
60 -8.5294 2.00000
61 -8.5178 2.00000
62 -8.4974 2.00000
63 -8.4467 2.00000
64 -8.3419 2.00000
65 -8.2562 2.00000
66 -8.2022 2.00000
67 -8.0306 2.00000
68 -7.8687 2.00000
69 -7.8164 2.00000
70 -7.6648 2.00000
71 -7.6247 2.00000
72 -7.4869 2.00000
73 -7.4377 2.00000
74 -7.4094 2.00000
75 -7.2885 2.00000
76 -7.2522 2.00000
77 -7.2134 2.00000
78 -7.1878 2.00000
79 -7.0321 2.00000
80 -6.9691 2.00000
81 -6.7629 2.00000
82 -6.5899 2.00000
83 -6.4694 2.00000
84 -6.4300 2.00000
85 -6.2577 2.00000
86 -6.2375 2.00000
87 -6.1514 2.00000
88 -5.7790 2.00260
89 -5.7488 2.00492
90 -5.4905 2.05621
91 -5.4768 2.04170
92 -5.4173 1.89457
93 -1.0987 -0.00000
94 -0.6088 -0.00000
95 -0.4378 -0.00000
96 -0.3478 -0.00000
97 -0.3138 -0.00000
98 -0.2119 -0.00000
99 -0.1100 -0.00000
100 0.1006 0.00000
101 0.1253 0.00000
102 0.1434 0.00000
103 0.1878 0.00000
104 0.2731 0.00000
105 0.3174 0.00000
106 0.3578 0.00000
107 0.4287 0.00000
108 0.4426 0.00000
109 0.4985 0.00000
110 0.5281 0.00000
111 0.5480 0.00000
112 0.5902 0.00000
113 0.6059 0.00000
114 0.6297 0.00000
115 0.6861 0.00000
116 0.7100 0.00000
117 0.7230 0.00000
118 0.7650 0.00000
119 0.8158 0.00000
120 0.8496 0.00000
121 0.8700 0.00000
122 0.8772 0.00000
123 0.9379 0.00000
124 0.9579 0.00000
125 0.9810 0.00000
126 1.0018 0.00000
127 1.0150 0.00000
128 1.0638 0.00000
129 1.0662 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
10.158 13.506 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.506 17.959 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.297 -0.002 0.001 8.407 0.004 -0.002
-0.003 -0.004 -0.002 -4.292 -0.002 0.004 8.399 0.003
-0.002 -0.002 0.001 -0.002 -4.290 -0.002 0.003 8.395
-0.002 -0.003 8.407 0.004 -0.002 -18.585 -0.008 0.004
0.009 0.012 0.004 8.399 0.003 -0.008 -18.569 -0.006
0.005 0.006 -0.002 0.003 8.395 0.004 -0.006 -18.561
total augmentation occupancy for first ion, spin component: 1
7.351 -3.128 0.060 -0.174 -0.094 0.009 -0.027 -0.015
-3.128 1.356 -0.043 0.139 0.076 -0.004 0.015 0.008
0.060 -0.043 1.601 -0.002 0.000 0.140 0.005 -0.003
-0.174 0.139 -0.002 1.603 -0.009 0.005 0.130 0.003
-0.094 0.076 0.000 -0.009 1.617 -0.003 0.003 0.127
0.009 -0.004 0.140 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.130 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.127 -0.000 0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4619.33024 5754.39571 5948.11076 1653.18663 974.69453 -2196.85912
Hartree 6365.25897 7823.14529 8478.12538 1389.92976 803.92911 -2013.34493
E(xc) -723.22324 -723.95418 -725.24850 0.72313 0.41058 -0.20437
Local -12919.07996-15554.55971-16461.88159 -3017.94542 -1751.02093 4214.37293
n-local -65.97046 -62.75446 -66.43167 0.52144 0.37745 0.47851
augment 8.31357 9.79397 13.54893 -1.30362 -1.11035 -0.11332
Kinetic 2694.33480 2729.93031 2789.43063 -23.23020 -27.41945 -4.57541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2733315 -11.2403260 -11.5833155 1.8817221 -0.1390599 -0.2457169
in kB -1.4728160 -2.0009995 -2.0620584 0.3349836 -0.0247554 -0.0437425
external PRESSURE = -1.8452913 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
-----------------------------------------------------------------------------------------------
0.120E+03 -.327E+02 0.113E+03 -.119E+03 0.320E+02 -.110E+03 -.162E+01 0.627E+00 -.294E+01 -.133E-02 -.122E-02 -.285E-01
0.211E+01 0.155E+03 -.775E+02 -.319E+01 -.152E+03 0.766E+02 0.111E+01 -.291E+01 0.907E+00 -.624E-02 -.402E-01 0.102E-01
0.377E+02 0.134E+03 0.284E+02 -.390E+02 -.131E+03 -.279E+02 0.113E+01 -.266E+01 -.509E+00 0.220E-01 -.210E-01 -.105E-01
-.193E+03 -.176E+02 0.562E+02 0.191E+03 0.178E+02 -.540E+02 0.282E+01 -.211E+00 -.216E+01 0.119E-02 -.275E-02 -.170E-02
-.112E+03 0.582E+02 -.176E+03 0.112E+03 -.574E+02 0.174E+03 0.719E+00 -.772E+00 0.268E+01 0.464E-02 -.420E-02 -.250E-02
-.129E+03 -.975E+02 -.139E+03 0.128E+03 0.969E+02 0.137E+03 0.915E+00 0.664E+00 0.263E+01 0.489E-02 0.145E-03 -.653E-03
0.375E+02 0.263E+02 -.246E+01 -.337E+02 -.274E+02 0.217E+01 -.381E+01 0.112E+01 0.334E+00 -.515E-01 -.294E-01 -.229E-01
0.747E+02 0.136E+02 0.481E+02 -.758E+02 -.165E+02 -.493E+02 0.130E+01 0.269E+01 0.115E+01 0.367E-01 -.315E-02 -.197E-01
0.175E+03 -.140E+03 -.230E+02 -.178E+03 0.142E+03 0.238E+02 0.208E+01 -.207E+01 -.842E+00 -.609E-01 -.569E-01 0.249E-01
0.625E+02 0.705E+02 -.137E+03 -.620E+02 -.715E+02 0.139E+03 -.380E+00 0.924E+00 -.226E+01 -.378E-01 0.238E-01 -.304E-01
0.908E+02 0.178E+03 0.942E+00 -.907E+02 -.180E+03 -.202E+01 -.653E-01 0.212E+01 0.107E+01 -.191E-01 0.335E-01 0.174E-01
-.135E+03 0.439E+01 -.459E+02 0.137E+03 -.238E+01 0.488E+02 -.194E+01 -.197E+01 -.282E+01 0.921E-02 -.122E-01 -.717E-02
-.136E+03 -.782E+02 -.326E+02 0.138E+03 0.767E+02 0.348E+02 -.252E+01 0.148E+01 -.223E+01 0.830E-02 -.776E-03 -.124E-02
-.133E+02 0.425E+02 0.188E+03 0.121E+02 -.440E+02 -.192E+03 0.125E+01 0.145E+01 0.366E+01 0.185E-02 -.105E-01 0.628E-02
0.349E+02 0.137E+03 -.690E+02 -.366E+02 -.138E+03 0.705E+02 0.173E+01 0.121E+01 -.155E+01 -.484E-02 -.117E-01 -.254E-01
-.143E+03 0.157E+03 -.509E+02 0.145E+03 -.158E+03 0.519E+02 -.162E+01 0.103E+01 -.983E+00 -.217E-01 -.139E-02 0.127E-02
0.926E+02 -.203E+03 -.279E+03 -.119E+03 0.211E+03 0.306E+03 0.267E+02 -.744E+01 -.267E+02 -.183E-01 -.456E-02 -.410E-02
0.173E+03 -.658E+02 0.658E+02 -.174E+03 0.639E+02 -.802E+02 0.729E+00 0.191E+01 0.144E+02 -.765E-01 -.349E-01 0.108E-01
0.512E+01 -.176E+03 -.233E+03 -.346E+02 0.178E+03 0.252E+03 0.293E+02 -.159E+01 -.192E+02 0.597E-01 0.105E-01 -.149E-01
0.144E+03 -.235E+03 0.264E+03 -.175E+03 0.255E+03 -.277E+03 0.307E+02 -.199E+02 0.133E+02 0.332E-01 0.128E-01 -.174E-01
0.483E+02 -.584E+02 0.173E+02 -.769E+02 0.380E+02 -.162E+02 0.285E+02 0.203E+02 -.109E+01 0.301E-01 -.415E-02 -.753E-02
-.127E+03 0.698E+02 0.993E+02 0.131E+03 -.719E+02 -.979E+02 -.339E+01 0.215E+01 -.134E+01 0.581E-02 -.988E-02 -.359E-02
0.771E+02 -.258E+03 0.342E+02 -.904E+02 0.229E+03 -.362E+02 0.133E+02 0.291E+02 0.198E+01 0.155E-01 0.342E-02 -.469E-02
-.228E+03 -.212E+03 0.191E+03 0.222E+03 0.201E+03 -.227E+03 0.630E+01 0.113E+02 0.359E+02 0.575E-02 0.140E-02 -.177E-02
0.133E+03 0.517E+02 -.534E+02 -.132E+03 -.527E+02 0.538E+02 -.611E+00 0.961E+00 -.400E+00 -.450E-01 -.755E-02 0.156E-01
0.146E+03 0.103E+03 0.161E+03 -.147E+03 -.118E+03 -.160E+03 0.133E+01 0.151E+02 -.130E+01 -.144E-01 -.124E-01 0.256E-01
0.195E+03 -.204E+02 -.108E+03 -.191E+03 0.114E+02 0.119E+03 -.407E+01 0.902E+01 -.113E+02 0.294E-02 -.801E-02 0.514E-02
-.652E+02 0.134E+03 0.329E+02 0.653E+02 -.135E+03 -.335E+02 -.768E-01 0.988E+00 0.633E+00 -.125E-01 -.615E-02 -.379E-02
-.253E+03 0.612E+02 0.566E+02 0.256E+03 -.724E+02 -.515E+02 -.293E+01 0.112E+02 -.512E+01 -.103E-01 -.200E-02 0.412E-03
0.722E+02 0.177E+03 0.797E+02 -.778E+02 -.182E+03 -.668E+02 0.555E+01 0.442E+01 -.129E+02 -.727E-02 -.785E-02 0.130E-02
0.419E+02 0.361E+02 0.709E+02 -.433E+02 -.395E+02 -.747E+02 0.144E+01 0.340E+01 0.380E+01 -.877E-02 -.169E-01 -.211E-01
0.544E+02 -.720E+02 0.391E+02 -.567E+02 0.767E+02 -.404E+02 0.224E+01 -.468E+01 0.129E+01 -.127E-01 0.213E-01 -.106E-01
-.586E+02 -.640E+02 -.352E+02 0.660E+02 0.671E+02 0.342E+02 -.739E+01 -.315E+01 0.104E+01 0.406E-01 0.175E-01 -.373E-02
0.156E+02 0.759E+02 0.282E+02 -.168E+02 -.797E+02 -.317E+02 0.126E+01 0.381E+01 0.357E+01 -.944E-02 -.216E-01 -.157E-01
0.201E+02 0.454E+02 -.705E+02 -.223E+02 -.467E+02 0.751E+02 0.228E+01 0.138E+01 -.467E+01 -.150E-01 -.119E-01 0.233E-01
-.492E+02 0.375E+02 -.337E+02 0.544E+02 -.377E+02 0.345E+02 -.530E+01 0.163E+00 -.768E+00 0.249E-01 -.669E-02 0.480E-02
-.311E+02 0.258E+02 0.124E+01 0.364E+02 -.249E+02 -.147E+01 -.542E+01 -.996E+00 0.258E+00 0.113E-01 -.193E-02 -.197E-02
0.279E+02 0.495E+02 0.640E+02 -.292E+02 -.518E+02 -.684E+02 0.124E+01 0.231E+01 0.459E+01 0.191E-02 -.746E-02 -.946E-02
0.863E+01 0.672E+02 -.423E+02 -.957E+01 -.705E+02 0.461E+02 0.826E+00 0.343E+01 -.397E+01 0.463E-02 -.868E-02 0.262E-02
-.789E+02 -.517E+02 -.510E+02 0.868E+02 0.540E+02 0.520E+02 -.787E+01 -.236E+01 -.108E+01 0.192E-01 0.479E-02 0.846E-03
-.581E+02 -.319E+02 0.650E+02 0.660E+02 0.318E+02 -.672E+02 -.794E+01 0.171E-01 0.211E+01 0.106E-01 0.605E-03 -.457E-02
0.269E+02 -.497E+02 -.382E+02 -.269E+02 0.515E+02 0.406E+02 0.599E-01 -.186E+01 -.245E+01 -.103E-01 -.824E-02 0.121E-02
0.546E+02 -.403E+02 0.318E+02 -.564E+02 0.414E+02 -.340E+02 0.179E+01 -.117E+01 0.223E+01 -.534E-02 -.641E-02 0.400E-02
0.230E+02 0.526E+02 -.278E+02 -.234E+02 -.557E+02 0.283E+02 0.419E+00 0.303E+01 -.491E+00 -.305E-02 0.914E-02 -.244E-02
-.649E+01 -.646E+01 -.515E+02 0.848E+01 0.766E+01 0.536E+02 -.198E+01 -.120E+01 -.208E+01 -.112E-01 -.232E-02 -.513E-02
-.114E+02 0.554E+02 -.211E+01 0.141E+02 -.570E+02 0.230E+01 -.266E+01 0.152E+01 -.190E+00 -.974E-02 0.256E-02 0.275E-03
0.485E+02 0.504E+02 -.473E+01 -.508E+02 -.522E+02 0.553E+01 0.230E+01 0.188E+01 -.804E+00 0.155E-02 0.654E-02 0.652E-03
-.300E+02 -.320E+01 0.685E+02 0.358E+02 0.521E+01 -.723E+02 -.575E+01 -.201E+01 0.385E+01 -.146E-01 -.606E-02 0.845E-02
0.887E+02 -.227E+02 0.490E+02 -.947E+02 0.260E+02 -.514E+02 0.595E+01 -.325E+01 0.238E+01 0.867E-02 -.701E-02 0.726E-02
0.339E+02 -.795E+02 -.319E+02 -.341E+02 0.865E+02 0.336E+02 0.162E+00 -.700E+01 -.168E+01 0.355E-03 -.329E-01 -.708E-02
0.935E+02 0.173E+02 0.232E+02 -.995E+02 -.193E+02 -.267E+02 0.596E+01 0.199E+01 0.348E+01 0.269E-01 0.795E-02 0.152E-01
-.994E+02 0.155E+02 -.714E+01 0.104E+03 -.173E+02 0.838E+01 -.481E+01 0.179E+01 -.131E+01 -.565E-03 -.157E-03 -.297E-03
-.372E+02 -.832E+01 0.840E+02 0.371E+02 0.834E+01 -.893E+02 0.204E+00 -.150E-01 0.528E+01 0.191E-03 -.690E-03 -.200E-04
0.707E+01 -.883E+02 0.952E+01 -.633E+01 0.961E+02 -.100E+02 -.606E+00 -.767E+01 0.487E+00 0.360E-02 0.128E-02 -.104E-02
-.781E+02 0.386E+02 -.389E+02 0.828E+02 -.413E+02 0.393E+02 -.466E+01 0.265E+01 -.281E+00 -.486E-03 -.455E-03 -.355E-03
0.170E+02 0.517E+02 -.565E+02 -.209E+02 -.551E+02 0.580E+02 0.387E+01 0.347E+01 -.149E+01 0.267E-02 -.925E-03 -.778E-03
-.252E+02 -.290E+02 -.777E+02 0.253E+02 0.329E+02 0.813E+02 -.881E-01 -.390E+01 -.366E+01 0.155E-02 -.139E-02 -.507E-03
-.159E+02 -.772E+02 -.412E+02 0.152E+02 0.823E+02 0.426E+02 0.760E+00 -.512E+01 -.140E+01 0.122E-02 0.145E-03 -.421E-04
-.873E+02 -.609E+01 -.332E+02 0.925E+02 0.498E+01 0.339E+02 -.522E+01 0.111E+01 -.744E+00 0.542E-03 0.163E-03 0.594E-04
-.330E+00 0.611E+01 -.712E+02 -.244E+01 -.908E+01 0.748E+02 0.277E+01 0.297E+01 -.356E+01 0.155E-02 -.225E-04 0.310E-04
0.401E+02 -.125E+03 0.893E+01 -.430E+02 0.132E+03 -.939E+01 0.297E+01 -.778E+01 0.457E+00 0.694E-03 0.415E-02 -.806E-03
-.829E+02 -.965E+02 -.177E+02 0.876E+02 0.103E+03 0.207E+02 -.470E+01 -.620E+01 -.298E+01 0.833E-03 0.250E-03 -.530E-03
0.350E+02 0.997E+01 0.464E+02 -.380E+02 -.100E+02 -.473E+02 0.296E+01 0.516E-01 0.902E+00 0.199E-02 -.320E-02 -.684E-03
-.320E+02 -.450E+01 0.643E+02 0.338E+02 0.517E+01 -.667E+02 -.182E+01 -.660E+00 0.242E+01 -.168E-02 -.135E-02 0.765E-03
-.127E+02 0.540E+02 -.349E+02 0.139E+02 -.561E+02 0.368E+02 -.117E+01 0.211E+01 -.190E+01 -.212E-02 0.824E-03 -.364E-02
0.340E+02 0.192E+02 -.230E+02 -.364E+02 -.176E+02 0.244E+02 0.232E+01 -.157E+01 -.137E+01 0.283E-02 -.396E-02 -.403E-02
-.375E+02 0.242E+02 -.495E+02 0.381E+02 -.240E+02 0.525E+02 -.568E+00 -.223E+00 -.301E+01 -.186E-02 -.258E-03 -.713E-04
-.324E+02 0.597E+02 0.877E+01 0.327E+02 -.626E+02 -.962E+01 -.271E+00 0.293E+01 0.849E+00 -.263E-02 -.180E-03 -.196E-03
-.758E+02 -.480E+02 -.251E+02 0.788E+02 0.537E+02 0.284E+02 -.294E+01 -.574E+01 -.328E+01 0.969E-03 0.356E-02 0.230E-02
-.477E+02 0.619E+01 0.875E+02 0.484E+02 -.584E+01 -.947E+02 -.712E+00 -.347E+00 0.720E+01 -.878E-03 -.327E-04 -.511E-02
0.601E+02 -.439E+01 0.610E+02 -.649E+02 0.758E+01 -.652E+02 0.480E+01 -.320E+01 0.425E+01 0.119E-01 -.879E-02 0.104E-01
-.309E+02 0.780E+02 0.505E+02 0.346E+02 -.831E+02 -.540E+02 -.361E+01 0.509E+01 0.352E+01 -.999E-02 0.126E-01 0.902E-02
-----------------------------------------------------------------------------------------------
-.104E+03 -.550E+02 0.642E+01 0.142E-13 0.853E-13 -.490E-12 0.104E+03 0.553E+02 -.632E+01 -.855E-01 -.273E+00 -.984E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02690 11.41969 6.18355 -0.146435 -0.023571 0.043614
10.89905 9.18447 8.36126 0.021462 -0.043359 0.030180
13.75597 9.98109 5.89824 -0.096740 -0.073274 -0.037266
18.72586 12.43874 5.26006 0.026513 -0.030354 0.028027
17.73797 10.54252 7.55092 0.016691 0.033601 -0.026258
19.06749 14.54353 7.57049 0.013503 0.012786 0.022546
10.33370 10.88822 7.83957 -0.110083 -0.021085 0.026591
12.86360 11.62330 6.11861 0.279009 -0.219323 -0.040900
7.17370 10.94216 8.35363 -0.089785 0.075450 0.011794
5.90805 9.21694 10.47903 0.036331 -0.026285 0.032074
6.59724 8.02872 7.74006 0.010125 -0.033793 0.005888
17.44135 11.19545 5.82567 -0.040116 0.033045 0.014535
18.53222 14.20440 5.81273 0.071781 -0.024977 -0.012920
17.23004 8.68948 3.72485 0.007429 -0.045576 0.069099
16.29540 5.99915 4.72371 -0.026967 -0.033502 -0.100874
19.24175 6.61751 4.75053 -0.026920 0.025697 -0.017777
10.72603 12.02331 8.98016 0.000130 -0.000797 -0.005737
8.68247 10.85196 7.73520 0.088743 -0.008322 -0.016940
13.26333 12.33108 7.59180 -0.075639 -0.033915 0.136623
13.23704 12.67311 4.88465 -0.064916 -0.031691 -0.089475
15.98634 12.00547 5.74846 -0.026447 -0.073748 0.023321
17.42287 9.90449 4.81706 -0.036238 0.077680 0.001121
16.88451 14.50753 5.64047 0.076008 0.056298 0.002118
19.35590 15.19178 4.76385 0.036074 0.063965 -0.033175
6.58220 9.38258 8.86705 -0.008981 -0.032708 -0.000073
6.41482 8.44875 6.08272 0.007979 -0.002388 0.000416
4.39462 9.99585 10.78361 0.024884 -0.010568 0.007305
17.60513 7.12525 4.37135 0.017647 0.103412 0.004199
20.47140 7.54356 3.98108 -0.002114 0.006101 0.025630
15.58219 5.13758 3.41677 -0.015401 -0.002608 0.015259
10.73445 10.70551 5.39777 -0.028034 -0.023438 -0.016771
10.56762 12.38630 5.92636 -0.074613 0.071512 -0.015387
11.62243 12.38902 8.83525 0.013800 0.002736 0.000629
10.63986 8.41149 7.62163 -0.004600 0.020995 0.005816
10.42786 8.90656 9.31714 0.003248 0.014057 -0.027439
11.98950 9.15843 8.51073 -0.031868 0.005723 0.001018
14.83289 10.16812 5.85435 -0.069379 -0.082127 0.018075
13.48177 9.50056 4.94065 -0.079170 0.019913 0.196540
13.57286 9.27289 6.72529 -0.107660 0.077685 -0.161735
14.18967 12.60010 7.69875 0.031467 -0.065926 -0.037060
14.18190 12.65715 4.65174 0.001426 -0.099162 -0.040142
7.12021 11.82827 9.55781 0.006224 -0.005453 -0.014823
6.30446 11.50646 7.27931 0.015761 -0.009190 0.014594
5.70804 7.75386 10.69386 0.008140 0.024043 -0.006901
6.85530 9.80009 11.47079 -0.005514 -0.001762 -0.016926
7.89579 7.29594 7.82822 -0.010909 0.009563 0.000029
5.46954 7.13579 8.14041 0.001660 0.012619 -0.001062
7.22552 8.74542 5.54504 0.006931 0.002611 -0.004255
5.57647 8.92057 5.75258 -0.012284 0.010865 -0.006445
4.37215 10.98824 11.00591 0.002114 0.035255 0.007231
3.55502 9.72111 10.27904 -0.028933 -0.010865 -0.015620
19.72701 12.07354 5.53957 0.086469 0.061989 -0.061901
18.67515 12.44831 4.15599 0.078603 0.009257 0.009093
16.09346 12.98494 5.68608 0.143104 0.090198 -0.000674
18.69924 10.00708 7.60005 -0.022582 -0.001240 0.033535
16.94550 9.83761 7.84734 0.015442 0.022046 -0.032300
17.75877 11.35566 8.29331 0.014618 -0.020176 -0.002051
18.90969 15.59917 7.84232 0.001333 0.000718 0.006145
20.13516 14.31517 7.70993 0.005429 0.000084 0.013055
18.49833 13.93229 8.28690 -0.000335 -0.001156 -0.004515
16.56168 15.42066 5.59403 0.007102 0.014921 -0.007316
19.89327 15.90531 5.13863 0.018025 0.036730 -0.006643
15.80072 8.64721 3.29318 0.014229 0.016308 0.008627
18.10772 9.00836 2.56331 0.003694 0.012168 -0.003923
16.89515 4.98417 5.63970 0.004071 0.001668 0.017819
15.19120 6.75981 5.37181 -0.000375 0.004141 0.003767
19.52113 6.73975 6.21236 0.009104 0.002828 0.011658
19.35811 5.18923 4.32704 0.004969 0.011136 0.005070
20.87468 8.35681 4.43652 0.003619 -0.008279 -0.006441
20.56362 7.59995 2.97111 -0.003483 0.004758 -0.014718
14.91223 5.59883 2.80468 0.019505 -0.012205 0.016480
16.10339 4.42530 2.90964 -0.007878 0.028256 0.016925
-----------------------------------------------------------------------------------
total drift: -0.013675 -0.003024 0.003244
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5081243019 eV
energy without entropy= -383.5489364062 energy(sigma->0) = -383.52172834
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.504 0.013 2.190
2 0.673 1.506 0.017 2.195
3 0.672 1.502 0.017 2.192
4 0.671 1.497 0.013 2.181
5 0.671 1.504 0.017 2.192
6 0.671 1.506 0.017 2.194
7 0.667 0.958 0.332 1.958
8 0.673 0.961 0.317 1.951
9 0.673 0.967 0.277 1.917
10 0.679 0.981 0.235 1.895
11 0.680 0.980 0.236 1.896
12 0.664 0.959 0.337 1.960
13 0.672 0.960 0.318 1.950
14 0.671 0.962 0.275 1.908
15 0.678 0.981 0.237 1.897
16 0.679 0.979 0.239 1.896
17 1.245 2.950 0.011 4.206
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.247 2.943 0.011 4.200
21 1.244 2.956 0.010 4.210
22 1.230 2.987 0.004 4.220
23 1.239 2.961 0.009 4.210
24 1.245 2.946 0.011 4.202
25 0.976 2.185 0.006 3.167
26 0.962 2.238 0.014 3.214
27 0.964 2.229 0.014 3.207
28 0.974 2.195 0.006 3.175
29 0.959 2.244 0.014 3.217
30 0.962 2.237 0.014 3.213
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
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 0.163 0.002 0.000 0.165
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.153 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.145 0.006 0.000 0.152
55 0.161 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 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
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 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.82 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508453. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 352.311
User time (sec): 345.374
System time (sec): 6.937
Elapsed time (sec): 352.371
Maximum memory used (kb): 2971852.
Average memory used (kb): N/A
Minor page faults: 289596
Major page faults: 0
Voluntary context switches: 4126