iterations/neb0_image02_iter55_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 09:35:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.309- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.257 0.398 0.262- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.655 0.638 0.502- 53 1.10 52 1.11 13 1.87 12 1.88
5 0.559 0.579 0.507- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.605 0.775 0.503- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.259 0.491 0.269- 18 1.64 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.50 18 1.66 25 1.74
10 0.440 0.476 0.344- 44 1.50 45 1.50 27 1.72 25 1.74
11 0.365 0.424 0.469- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.616 0.574 0.456- 21 1.65 22 1.66 5 1.87 4 1.88
13 0.652 0.724 0.457- 24 1.66 23 1.68 4 1.87 6 1.87
14 0.646 0.421 0.451- 63 1.47 64 1.50 22 1.65 28 1.73
15 0.581 0.319 0.379- 66 1.47 65 1.48 30 1.72 28 1.80
16 0.576 0.364 0.574- 68 1.48 67 1.50 28 1.73 29 1.74
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.338- 7 1.64 9 1.66
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.97 12 1.65
22 0.636 0.499 0.480- 14 1.65 12 1.66
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.472- 62 0.97 13 1.66
25 0.386 0.479 0.387- 9 1.74 10 1.74 11 1.75
26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.555 0.349- 50 1.02 51 1.02 10 1.72
28 0.601 0.369 0.471- 14 1.73 16 1.73 15 1.80
29 0.612 0.385 0.661- 69 1.01 70 1.02 16 1.74
30 0.615 0.256 0.342- 72 1.01 71 1.03 15 1.72
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.11
33 0.247 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.50
44 0.464 0.423 0.396- 10 1.50
45 0.441 0.458 0.247- 10 1.50
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.50
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.493 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.02
51 0.466 0.578 0.409- 27 1.02
52 0.652 0.639 0.576- 4 1.11
53 0.690 0.620 0.489- 4 1.10
54 0.625 0.623 0.324- 21 0.97
55 0.559 0.571 0.579- 5 1.10
56 0.538 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.11
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.47
64 0.685 0.401 0.507- 14 1.50
65 0.539 0.289 0.414- 15 1.48
66 0.573 0.363 0.302- 15 1.47
67 0.538 0.413 0.583- 16 1.50
68 0.560 0.295 0.588- 16 1.48
69 0.617 0.433 0.678- 29 1.01
70 0.638 0.355 0.677- 29 1.02
71 0.640 0.267 0.297- 30 1.03
72 0.624 0.218 0.382- 30 1.01
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)
0.205345840 0.529100160 0.309334260
0.256870520 0.398336420 0.262104050
0.126651770 0.457457140 0.211485280
0.655426430 0.637526430 0.502385380
0.559073210 0.579180860 0.507058290
0.604952260 0.774834930 0.502722570
0.259411680 0.491487310 0.268526920
0.158347530 0.536994310 0.229006220
0.350969070 0.541053840 0.344805660
0.439578460 0.475896230 0.344088480
0.365384900 0.424160980 0.468531420
0.615700360 0.573940950 0.456045770
0.652492120 0.724483120 0.457481110
0.646406280 0.420756730 0.450735890
0.580855770 0.319422110 0.378775700
0.575905910 0.363752950 0.574166090
0.271530600 0.522555020 0.169399410
0.299169320 0.511925180 0.338111120
0.182290730 0.562643290 0.134033860
0.123228300 0.598055250 0.257897940
0.611707950 0.582275840 0.346949040
0.636209480 0.498921840 0.479671840
0.648207310 0.713158040 0.347118160
0.699866930 0.766421200 0.471832440
0.385550400 0.478570520 0.386607000
0.335711940 0.460951260 0.554376970
0.461758490 0.555166470 0.348970790
0.601232980 0.369092230 0.470515430
0.611826400 0.384535310 0.661294660
0.614871490 0.256105840 0.341648250
0.193734540 0.500895800 0.368111090
0.213351500 0.580037590 0.332973530
0.246528930 0.544606030 0.138914330
0.251515640 0.374685300 0.327433330
0.288598870 0.378971870 0.235397460
0.230194250 0.381757420 0.216949100
0.100435600 0.464183730 0.161114290
0.110827310 0.439896380 0.273425100
0.148956240 0.417501240 0.187981010
0.163690770 0.586376330 0.091904120
0.094766180 0.585224530 0.283108580
0.367370760 0.561764220 0.255493680
0.349400170 0.599997400 0.406079550
0.463611130 0.423166650 0.396011900
0.441480570 0.457810020 0.247185840
0.334269670 0.374836400 0.428079680
0.405038720 0.389574070 0.507963890
0.304022740 0.477036710 0.541931870
0.350993810 0.492500510 0.597761430
0.485217940 0.570125300 0.304458930
0.466497880 0.578460970 0.408609470
0.651567510 0.639008690 0.575665490
0.689617940 0.619888730 0.489281120
0.624876480 0.623253430 0.323842310
0.558568620 0.570656910 0.579381610
0.537693450 0.541157820 0.475475640
0.543972510 0.628620270 0.493914300
0.604231980 0.825149310 0.473026070
0.607071320 0.780624120 0.575670050
0.572754650 0.750790520 0.487942420
0.656587920 0.750064600 0.308996360
0.700440820 0.800818960 0.517835770
0.657509330 0.415920610 0.355438360
0.685461850 0.400705790 0.506752560
0.539355320 0.288811700 0.413887500
0.573160560 0.362819240 0.301568070
0.538289010 0.412803060 0.583092580
0.559665870 0.294721940 0.587627420
0.617035490 0.432948310 0.677787590
0.638401480 0.355087720 0.676828770
0.639956280 0.267350240 0.297320330
0.624421930 0.217930660 0.381905840
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)
0.20534584 0.52910016 0.30933426
0.25687052 0.39833642 0.26210405
0.12665177 0.45745714 0.21148528
0.65542643 0.63752643 0.50238538
0.55907321 0.57918086 0.50705829
0.60495226 0.77483493 0.50272257
0.25941168 0.49148731 0.26852692
0.15834753 0.53699431 0.22900622
0.35096907 0.54105384 0.34480566
0.43957846 0.47589623 0.34408848
0.36538490 0.42416098 0.46853142
0.61570036 0.57394095 0.45604577
0.65249212 0.72448312 0.45748111
0.64640628 0.42075673 0.45073589
0.58085577 0.31942211 0.37877570
0.57590591 0.36375295 0.57416609
0.27153060 0.52255502 0.16939941
0.29916932 0.51192518 0.33811112
0.18229073 0.56264329 0.13403386
0.12322830 0.59805525 0.25789794
0.61170795 0.58227584 0.34694904
0.63620948 0.49892184 0.47967184
0.64820731 0.71315804 0.34711816
0.69986693 0.76642120 0.47183244
0.38555040 0.47857052 0.38660700
0.33571194 0.46095126 0.55437697
0.46175849 0.55516647 0.34897079
0.60123298 0.36909223 0.47051543
0.61182640 0.38453531 0.66129466
0.61487149 0.25610584 0.34164825
0.19373454 0.50089580 0.36811109
0.21335150 0.58003759 0.33297353
0.24652893 0.54460603 0.13891433
0.25151564 0.37468530 0.32743333
0.28859887 0.37897187 0.23539746
0.23019425 0.38175742 0.21694910
0.10043560 0.46418373 0.16111429
0.11082731 0.43989638 0.27342510
0.14895624 0.41750124 0.18798101
0.16369077 0.58637633 0.09190412
0.09476618 0.58522453 0.28310858
0.36737076 0.56176422 0.25549368
0.34940017 0.59999740 0.40607955
0.46361113 0.42316665 0.39601190
0.44148057 0.45781002 0.24718584
0.33426967 0.37483640 0.42807968
0.40503872 0.38957407 0.50796389
0.30402274 0.47703671 0.54193187
0.35099381 0.49250051 0.59776143
0.48521794 0.57012530 0.30445893
0.46649788 0.57846097 0.40860947
0.65156751 0.63900869 0.57566549
0.68961794 0.61988873 0.48928112
0.62487648 0.62325343 0.32384231
0.55856862 0.57065691 0.57938161
0.53769345 0.54115782 0.47547564
0.54397251 0.62862027 0.49391430
0.60423198 0.82514931 0.47302607
0.60707132 0.78062412 0.57567005
0.57275465 0.75079052 0.48794242
0.65658792 0.75006460 0.30899636
0.70044082 0.80081896 0.51783577
0.65750933 0.41592061 0.35543836
0.68546185 0.40070579 0.50675256
0.53935532 0.28881170 0.41388750
0.57316056 0.36281924 0.30156807
0.53828901 0.41280306 0.58309258
0.55966587 0.29472194 0.58762742
0.61703549 0.43294831 0.67778759
0.63840148 0.35508772 0.67682877
0.63995628 0.26735024 0.29732033
0.62442193 0.21793066 0.38190584
position of ions in cartesian coordinates (Angst):
6.16037520 10.58200320 4.64001390
7.70611560 7.96672840 3.93156075
3.79955310 9.14914280 3.17227920
19.66279290 12.75052860 7.53578070
16.77219630 11.58361720 7.60587435
18.14856780 15.49669860 7.54083855
7.78235040 9.82974620 4.02790380
4.75042590 10.73988620 3.43509330
10.52907210 10.82107680 5.17208490
13.18735380 9.51792460 5.16132720
10.96154700 8.48321960 7.02797130
18.47101080 11.47881900 6.84068655
19.57476360 14.48966240 6.86221665
19.39218840 8.41513460 6.76103835
17.42567310 6.38844220 5.68163550
17.27717730 7.27505900 8.61249135
8.14591800 10.45110040 2.54099115
8.97507960 10.23850360 5.07166680
5.46872190 11.25286580 2.01050790
3.69684900 11.96110500 3.86846910
18.35123850 11.64551680 5.20423560
19.08628440 9.97843680 7.19507760
19.44621930 14.26316080 5.20677240
20.99600790 15.32842400 7.07748660
11.56651200 9.57141040 5.79910500
10.07135820 9.21902520 8.31565455
13.85275470 11.10332940 5.23456185
18.03698940 7.38184460 7.05773145
18.35479200 7.69070620 9.91941990
18.44614470 5.12211680 5.12472375
5.81203620 10.01791600 5.52166635
6.40054500 11.60075180 4.99460295
7.39586790 10.89212060 2.08371495
7.54546920 7.49370600 4.91149995
8.65796610 7.57943740 3.53096190
6.90582750 7.63514840 3.25423650
3.01306800 9.28367460 2.41671435
3.32481930 8.79792760 4.10137650
4.46868720 8.35002480 2.81971515
4.91072310 11.72752660 1.37856180
2.84298540 11.70449060 4.24662870
11.02112280 11.23528440 3.83240520
10.48200510 11.99994800 6.09119325
13.90833390 8.46333300 5.94017850
13.24441710 9.15620040 3.70778760
10.02809010 7.49672800 6.42119520
12.15116160 7.79148140 7.61945835
9.12068220 9.54073420 8.12897805
10.52981430 9.85001020 8.96642145
14.55653820 11.40250600 4.56688395
13.99493640 11.56921940 6.12914205
19.54702530 12.78017380 8.63498235
20.68853820 12.39777460 7.33921680
18.74629440 12.46506860 4.85763465
16.75705860 11.41313820 8.69072415
16.13080350 10.82315640 7.13213460
16.31917530 12.57240540 7.40871450
18.12695940 16.50298620 7.09539105
18.21213960 15.61248240 8.63505075
17.18263950 15.01581040 7.31913630
19.69763760 15.00129200 4.63494540
21.01322460 16.01637920 7.76753655
19.72527990 8.31841220 5.33157540
20.56385550 8.01411580 7.60128840
16.18065960 5.77623400 6.20831250
17.19481680 7.25638480 4.52352105
16.14867030 8.25606120 8.74638870
16.78997610 5.89443880 8.81441130
18.51106470 8.65896620 10.16681385
19.15204440 7.10175440 10.15243155
19.19868840 5.34700480 4.45980495
18.73265790 4.35861320 5.72858760
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1424 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447834E+04 (-0.4419437E+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 = 13978.43724379
-Hartree energ DENC = -19496.86562631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73870955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00689819
eigenvalues EBANDS = -1103.33330553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.83387188 eV
energy without entropy = 1447.82697369 energy(sigma->0) = 1447.83157248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223667E+04 (-0.1146501E+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 = 13978.43724379
-Hartree energ DENC = -19496.86562631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73870955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05722285
eigenvalues EBANDS = -2327.05044761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.16705446 eV
energy without entropy = 224.10983161 energy(sigma->0) = 224.14798018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872842E+03 (-0.5842179E+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 = 13978.43724379
-Hartree energ DENC = -19496.86562631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73870955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03716986
eigenvalues EBANDS = -2914.31460611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.11715703 eV
energy without entropy = -363.15432689 energy(sigma->0) = -363.12954699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7035049E+02 (-0.7010433E+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 = 13978.43724379
-Hartree energ DENC = -19496.86562631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73870955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03813312
eigenvalues EBANDS = -2984.66605702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46764467 eV
energy without entropy = -433.50577780 energy(sigma->0) = -433.48035571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1577790E+01 (-0.1575174E+01)
number of electron 183.9999977 magnetization
augmentation part 8.2875670 magnetization
Broyden mixing:
rms(total) = 0.42635E+01 rms(broyden)= 0.42610E+01
rms(prec ) = 0.44237E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -19496.86562631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.73870955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03807350
eigenvalues EBANDS = -2986.24378728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04543456 eV
energy without entropy = -435.08350806 energy(sigma->0) = -435.05812573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600821E+02 (-0.1482735E+02)
number of electron 183.9999988 magnetization
augmentation part 6.3929753 magnetization
Broyden mixing:
rms(total) = 0.20838E+01 rms(broyden)= 0.20830E+01
rms(prec ) = 0.21223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -19926.18031777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.07198667
PAW double counting = 10124.40702280 -9978.92283470
entropy T*S EENTRO = 0.05690953
eigenvalues EBANDS = -2531.14893696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03722104 eV
energy without entropy = -389.09413057 energy(sigma->0) = -389.05619088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3475556E+01 (-0.1362864E+01)
number of electron 183.9999990 magnetization
augmentation part 6.1011129 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
1.2827 1.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20068.92269515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27705440
PAW double counting = 15025.62129399 -14880.86133977
entropy T*S EENTRO = 0.03003768
eigenvalues EBANDS = -2392.38496566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56166513 eV
energy without entropy = -385.59170281 energy(sigma->0) = -385.57167769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1480683E+01 (-0.2245099E+00)
number of electron 183.9999990 magnetization
augmentation part 6.1954140 magnetization
Broyden mixing:
rms(total) = 0.43741E+00 rms(broyden)= 0.43734E+00
rms(prec ) = 0.45698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.2601 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20142.09802708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26433498
PAW double counting = 17223.14649364 -17078.59698484
entropy T*S EENTRO = 0.04534744
eigenvalues EBANDS = -2321.52109519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08098167 eV
energy without entropy = -384.12632911 energy(sigma->0) = -384.09609748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5451477E+00 (-0.1484212E+00)
number of electron 183.9999990 magnetization
augmentation part 6.1693974 magnetization
Broyden mixing:
rms(total) = 0.14509E+00 rms(broyden)= 0.14489E+00
rms(prec ) = 0.16391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
2.2823 1.1053 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20224.57843610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44748975
PAW double counting = 18906.48706460 -18762.24277472
entropy T*S EENTRO = 0.03596244
eigenvalues EBANDS = -2242.36408933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53583397 eV
energy without entropy = -383.57179641 energy(sigma->0) = -383.54782145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7547389E-01 (-0.3601947E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1615091 magnetization
Broyden mixing:
rms(total) = 0.11013E+00 rms(broyden)= 0.10988E+00
rms(prec ) = 0.12685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.3121 1.1121 0.9901 0.7402 0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20241.08527188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88529410
PAW double counting = 18977.40274848 -18833.13184140
entropy T*S EENTRO = 0.04668172
eigenvalues EBANDS = -2226.25692048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46036008 eV
energy without entropy = -383.50704180 energy(sigma->0) = -383.47592065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2807934E-01 (-0.1007087E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1559549 magnetization
Broyden mixing:
rms(total) = 0.11050E+00 rms(broyden)= 0.11022E+00
rms(prec ) = 0.12840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
2.2537 1.3109 1.0790 1.0790 0.8993 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20250.47678375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11384856
PAW double counting = 19014.95451963 -18870.66163628
entropy T*S EENTRO = 0.05291390
eigenvalues EBANDS = -2217.09409218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43228074 eV
energy without entropy = -383.48519464 energy(sigma->0) = -383.44991870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7696548E-02 (-0.1506394E-01)
number of electron 183.9999991 magnetization
augmentation part 6.1605553 magnetization
Broyden mixing:
rms(total) = 0.11887E+00 rms(broyden)= 0.11850E+00
rms(prec ) = 0.13339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
2.1994 1.6024 1.0483 1.0483 0.6650 0.6650 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20264.19665781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31744901
PAW double counting = 19000.60817986 -18856.25933410
entropy T*S EENTRO = 0.05289456
eigenvalues EBANDS = -2203.62606510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42458419 eV
energy without entropy = -383.47747874 energy(sigma->0) = -383.44221571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2549922E-01 (-0.2062831E-01)
number of electron 183.9999990 magnetization
augmentation part 6.1559580 magnetization
Broyden mixing:
rms(total) = 0.83017E-01 rms(broyden)= 0.82647E-01
rms(prec ) = 0.96465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0469
2.0969 1.8311 1.0994 1.0994 0.7469 0.7469 0.3774 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20271.31118264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45958825
PAW double counting = 18997.35578704 -18852.99290138
entropy T*S EENTRO = 0.05308086
eigenvalues EBANDS = -2196.64240649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39908497 eV
energy without entropy = -383.45216583 energy(sigma->0) = -383.41677859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1129193E-01 (-0.7058748E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1545979 magnetization
Broyden mixing:
rms(total) = 0.66253E-01 rms(broyden)= 0.66074E-01
rms(prec ) = 0.76934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
2.2763 2.2763 1.0752 1.0752 0.8192 0.8192 0.4175 0.4175 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20281.74503192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63010749
PAW double counting = 18988.40134007 -18844.01333364
entropy T*S EENTRO = 0.05060278
eigenvalues EBANDS = -2186.39042721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38779304 eV
energy without entropy = -383.43839582 energy(sigma->0) = -383.40466063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9486635E-02 (-0.1229338E-02)
number of electron 183.9999990 magnetization
augmentation part 6.1526938 magnetization
Broyden mixing:
rms(total) = 0.32054E-01 rms(broyden)= 0.31945E-01
rms(prec ) = 0.41753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1415
2.7038 2.7038 1.1222 1.1222 0.9742 0.8671 0.8671 0.3551 0.3551 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20293.49131033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81050983
PAW double counting = 18971.98062658 -18827.56544762
entropy T*S EENTRO = 0.04864331
eigenvalues EBANDS = -2174.84027755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37830641 eV
energy without entropy = -383.42694971 energy(sigma->0) = -383.39452084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1635422E-02 (-0.1126920E-02)
number of electron 183.9999991 magnetization
augmentation part 6.1513248 magnetization
Broyden mixing:
rms(total) = 0.38384E-01 rms(broyden)= 0.38331E-01
rms(prec ) = 0.44144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
3.1638 2.5324 0.9624 0.9624 1.1096 1.1096 1.0615 0.6860 0.3770 0.3770
0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20309.01611953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02638412
PAW double counting = 18951.70758438 -18807.26304262
entropy T*S EENTRO = 0.04895142
eigenvalues EBANDS = -2159.56264899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37994183 eV
energy without entropy = -383.42889325 energy(sigma->0) = -383.39625897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5196877E-02 (-0.5563284E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1491496 magnetization
Broyden mixing:
rms(total) = 0.20215E-01 rms(broyden)= 0.20159E-01
rms(prec ) = 0.24951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
3.4722 2.4962 1.0124 1.0124 1.1705 1.1705 1.0646 0.7289 0.7289 0.3703
0.3703 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20316.33245151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10688216
PAW double counting = 18942.00476670 -18797.55797138
entropy T*S EENTRO = 0.04795620
eigenvalues EBANDS = -2152.33327027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38513871 eV
energy without entropy = -383.43309491 energy(sigma->0) = -383.40112411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9779102E-02 (-0.3810311E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1488210 magnetization
Broyden mixing:
rms(total) = 0.11085E-01 rms(broyden)= 0.10984E-01
rms(prec ) = 0.14514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
3.8377 2.4600 1.4399 1.4399 0.9853 0.9853 0.9467 0.9467 0.7682 0.7682
0.3715 0.3715 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20323.24429413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15168670
PAW double counting = 18928.68805709 -18784.23613128
entropy T*S EENTRO = 0.04818241
eigenvalues EBANDS = -2145.48136797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39491781 eV
energy without entropy = -383.44310021 energy(sigma->0) = -383.41097861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8555705E-02 (-0.1251007E-03)
number of electron 183.9999990 magnetization
augmentation part 6.1490561 magnetization
Broyden mixing:
rms(total) = 0.97590E-02 rms(broyden)= 0.97542E-02
rms(prec ) = 0.11930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
4.5656 2.4781 2.1500 1.3613 0.9938 0.9938 1.0963 1.0963 0.7535 0.7535
0.7562 0.3715 0.3715 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20328.19333228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17703755
PAW double counting = 18924.23909503 -18779.78574597
entropy T*S EENTRO = 0.04813371
eigenvalues EBANDS = -2140.56761094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40347351 eV
energy without entropy = -383.45160722 energy(sigma->0) = -383.41951808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9391051E-02 (-0.9337739E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1486281 magnetization
Broyden mixing:
rms(total) = 0.13312E-01 rms(broyden)= 0.13303E-01
rms(prec ) = 0.14790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
5.9785 2.8184 2.4365 1.2522 1.2156 1.2156 0.9292 0.9292 0.9510 0.9510
0.7866 0.7866 0.3715 0.3715 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20332.75609336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19284368
PAW double counting = 18922.45720312 -18778.00351355
entropy T*S EENTRO = 0.04827033
eigenvalues EBANDS = -2136.03052417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41286456 eV
energy without entropy = -383.46113489 energy(sigma->0) = -383.42895467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7299272E-02 (-0.6492166E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1488905 magnetization
Broyden mixing:
rms(total) = 0.60493E-02 rms(broyden)= 0.60231E-02
rms(prec ) = 0.69095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
6.3795 2.9103 2.4231 1.2918 1.2918 1.2905 0.9183 0.9183 0.9821 0.9821
0.7420 0.7420 0.6393 0.3715 0.3715 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20335.44839043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19664578
PAW double counting = 18924.76546623 -18780.31099487
entropy T*S EENTRO = 0.04831971
eigenvalues EBANDS = -2133.35015965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42016384 eV
energy without entropy = -383.46848355 energy(sigma->0) = -383.43627041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3344954E-02 (-0.3043154E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1486576 magnetization
Broyden mixing:
rms(total) = 0.32935E-02 rms(broyden)= 0.32693E-02
rms(prec ) = 0.37466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
6.4447 2.9525 2.4529 1.4663 1.4663 1.1524 0.9514 0.9514 0.8242 0.8242
0.8797 0.8797 0.7185 0.7185 0.3715 0.3715 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20335.98821326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19456057
PAW double counting = 18927.48637185 -18783.03192945
entropy T*S EENTRO = 0.04810812
eigenvalues EBANDS = -2132.81135602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42350879 eV
energy without entropy = -383.47161691 energy(sigma->0) = -383.43954483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2568878E-02 (-0.1088169E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1485907 magnetization
Broyden mixing:
rms(total) = 0.28840E-02 rms(broyden)= 0.28823E-02
rms(prec ) = 0.32909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
7.0470 3.4064 2.4313 1.9501 1.9501 0.9299 0.9299 1.0652 1.0652 1.0454
0.8948 0.8948 0.7702 0.6923 0.6923 0.3715 0.3715 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.23856834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19213872
PAW double counting = 18930.61226241 -18786.15797442
entropy T*S EENTRO = 0.04805293
eigenvalues EBANDS = -2132.56093835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42607767 eV
energy without entropy = -383.47413060 energy(sigma->0) = -383.44209531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3361507E-02 (-0.2014537E-04)
number of electron 183.9999990 magnetization
augmentation part 6.1485463 magnetization
Broyden mixing:
rms(total) = 0.19422E-02 rms(broyden)= 0.19404E-02
rms(prec ) = 0.22156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
7.6190 3.6780 2.5121 2.5121 1.3061 1.3061 1.1740 1.1740 0.9176 0.9176
0.8687 0.8687 0.9938 0.7377 0.7377 0.7360 0.3715 0.3715 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.62098178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18608475
PAW double counting = 18933.39984210 -18788.94556482
entropy T*S EENTRO = 0.04803776
eigenvalues EBANDS = -2132.17580657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42943917 eV
energy without entropy = -383.47747693 energy(sigma->0) = -383.44545176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1033881E-02 (-0.4428310E-05)
number of electron 183.9999990 magnetization
augmentation part 6.1486288 magnetization
Broyden mixing:
rms(total) = 0.20261E-02 rms(broyden)= 0.20228E-02
rms(prec ) = 0.21972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
7.7932 3.9902 2.5284 2.5284 1.4531 1.4531 1.1642 1.1642 0.9778 0.9778
0.9158 0.9158 0.9937 0.7512 0.7512 0.7110 0.7110 0.3715 0.3715 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.72558592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18351032
PAW double counting = 18933.18580497 -18788.73060078
entropy T*S EENTRO = 0.04808407
eigenvalues EBANDS = -2132.07063510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43047306 eV
energy without entropy = -383.47855713 energy(sigma->0) = -383.44650108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4834664E-03 (-0.1681501E-05)
number of electron 183.9999990 magnetization
augmentation part 6.1485878 magnetization
Broyden mixing:
rms(total) = 0.14437E-02 rms(broyden)= 0.14433E-02
rms(prec ) = 0.15999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5692
7.9328 4.4363 2.5004 2.5004 1.8019 1.2962 1.2962 1.1751 1.1751 0.9515
0.9515 0.9557 0.9557 0.8549 0.8549 0.7349 0.7349 0.7424 0.3715 0.3715
0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.73820881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18173831
PAW double counting = 18932.41012914 -18787.95488898
entropy T*S EENTRO = 0.04808480
eigenvalues EBANDS = -2132.05676037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43095652 eV
energy without entropy = -383.47904132 energy(sigma->0) = -383.44698479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4399605E-03 (-0.2183883E-05)
number of electron 183.9999990 magnetization
augmentation part 6.1485776 magnetization
Broyden mixing:
rms(total) = 0.45869E-03 rms(broyden)= 0.45326E-03
rms(prec ) = 0.52809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6086
8.1377 5.0291 2.5870 2.5870 1.8488 1.8488 1.2500 1.2500 0.9166 0.9166
1.0376 1.0376 0.9130 0.9130 0.9034 0.9034 0.7277 0.7277 0.7514 0.3715
0.3715 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.76100962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18127471
PAW double counting = 18931.95751944 -18787.50244511
entropy T*S EENTRO = 0.04810863
eigenvalues EBANDS = -2132.03379392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43139648 eV
energy without entropy = -383.47950511 energy(sigma->0) = -383.44743269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1922676E-03 (-0.5456144E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1485618 magnetization
Broyden mixing:
rms(total) = 0.34369E-03 rms(broyden)= 0.34240E-03
rms(prec ) = 0.39047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
8.3137 5.2691 2.6571 2.6571 2.1096 2.1096 1.1847 1.1847 1.1599 1.1599
0.9417 0.9417 0.3715 0.3715 0.3593 0.8467 0.8467 0.7387 0.7387 0.9297
0.9297 0.8869 0.7594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.78520842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18105853
PAW double counting = 18931.88310000 -18787.42812210
entropy T*S EENTRO = 0.04810789
eigenvalues EBANDS = -2132.00947403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43158875 eV
energy without entropy = -383.47969664 energy(sigma->0) = -383.44762471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1159796E-03 (-0.3320591E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1485623 magnetization
Broyden mixing:
rms(total) = 0.33014E-03 rms(broyden)= 0.32955E-03
rms(prec ) = 0.37157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
8.4484 5.5017 2.6792 2.6792 2.0453 2.0453 1.2536 1.2536 1.2851 1.2851
0.3715 0.3715 0.3593 0.9281 0.9281 1.1127 0.8991 0.8991 0.7311 0.7311
0.9705 0.8250 0.8250 0.7515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.80535241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18110807
PAW double counting = 18931.56277307 -18787.10780333
entropy T*S EENTRO = 0.04811249
eigenvalues EBANDS = -2131.98949201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43170473 eV
energy without entropy = -383.47981722 energy(sigma->0) = -383.44774223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5000274E-04 (-0.1461192E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1485621 magnetization
Broyden mixing:
rms(total) = 0.30948E-03 rms(broyden)= 0.30939E-03
rms(prec ) = 0.34198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
8.5332 5.4934 2.7928 2.7928 2.5795 2.5795 1.6057 1.2559 1.2559 1.1558
1.1558 0.3715 0.3715 0.3593 0.9316 0.9316 0.9756 0.9756 0.8729 0.8729
0.7349 0.7349 0.9637 0.8076 0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.81419833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18113067
PAW double counting = 18931.51076857 -18787.05580416
entropy T*S EENTRO = 0.04811157
eigenvalues EBANDS = -2131.98071243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43175473 eV
energy without entropy = -383.47986630 energy(sigma->0) = -383.44779192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5573669E-04 (-0.2268160E-06)
number of electron 183.9999990 magnetization
augmentation part 6.1485503 magnetization
Broyden mixing:
rms(total) = 0.34772E-03 rms(broyden)= 0.34632E-03
rms(prec ) = 0.38196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6687
8.6766 5.9679 3.3256 2.3784 2.3784 2.3629 1.7903 1.2099 1.2099 1.1193
1.1193 1.1512 1.1512 0.9298 0.9298 0.3715 0.3715 0.3593 0.8606 0.8606
0.7343 0.7343 0.9274 0.8538 0.8538 0.7575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.83169472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18130993
PAW double counting = 18931.55708797 -18787.10217656
entropy T*S EENTRO = 0.04809846
eigenvalues EBANDS = -2131.96338493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43181047 eV
energy without entropy = -383.47990893 energy(sigma->0) = -383.44784329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1106597E-04 (-0.8027743E-07)
number of electron 183.9999990 magnetization
augmentation part 6.1485529 magnetization
Broyden mixing:
rms(total) = 0.14457E-03 rms(broyden)= 0.14397E-03
rms(prec ) = 0.15289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
8.7034 6.0424 3.5284 2.3981 2.3981 1.9862 1.9862 1.2489 1.2489 1.3322
1.1403 1.1403 0.9282 0.9282 0.3715 0.3715 0.3593 1.0094 1.0094 0.8623
0.8623 0.7335 0.7335 0.8376 0.8376 0.7393 0.6217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.83506418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18134311
PAW double counting = 18931.51724353 -18787.06233811
entropy T*S EENTRO = 0.04810437
eigenvalues EBANDS = -2131.96005964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43182153 eV
energy without entropy = -383.47992590 energy(sigma->0) = -383.44785632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4839492E-05 (-0.4370777E-07)
number of electron 183.9999990 magnetization
augmentation part 6.1485529 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13978.43724379
-Hartree energ DENC = -20336.83637111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18136076
PAW double counting = 18931.52688004 -18787.07196162
entropy T*S EENTRO = 0.04810272
eigenvalues EBANDS = -2131.95878655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43182637 eV
energy without entropy = -383.47992910 energy(sigma->0) = -383.44786062
--------------------------------------------------------------------------------------------------------
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 -57.5211 2 -57.3583 3 -57.9352 4 -57.6458 5 -57.5666
6 -58.0374 7 -92.9936 8 -93.4754 9 -93.0956 10 -92.8008
11 -92.7671 12 -93.1589 13 -93.5845 14 -93.0767 15 -92.9268
16 -92.8104 17 -79.3284 18 -79.7298 19 -80.3796 20 -80.1990
21 -79.5562 22 -79.6810 23 -80.4952 24 -80.3190 25 -72.0156
26 -72.2044 27 -72.2660 28 -71.9053 29 -72.2275 30 -72.3867
31 -41.6475 32 -41.5492 33 -43.3608 34 -41.1609 35 -41.1029
36 -41.2277 37 -41.7568 38 -41.7741 39 -41.7042 40 -44.7428
41 -44.6533 42 -39.7897 43 -39.7426 44 -39.6908 45 -39.7292
46 -39.7127 47 -39.7431 48 -42.8612 49 -42.9334 50 -42.9575
51 -42.9657 52 -41.7475 53 -41.6912 54 -43.6705 55 -41.3894
56 -41.3023 57 -41.4169 58 -41.8292 59 -41.8565 60 -41.7945
61 -44.8594 62 -44.6954 63 -40.0927 64 -39.7377 65 -39.9729
66 -40.1161 67 -39.6716 68 -39.9550 69 -43.0037 70 -42.9396
71 -42.9819 72 -43.1451
E-fermi : -5.2010 XC(G=0): -1.0379 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0786 2.00000
2 -24.9599 2.00000
3 -24.5172 2.00000
4 -24.4104 2.00000
5 -24.1513 2.00000
6 -24.0548 2.00000
7 -23.5778 2.00000
8 -23.5059 2.00000
9 -20.5429 2.00000
10 -20.5381 2.00000
11 -20.3344 2.00000
12 -20.3172 2.00000
13 -19.6018 2.00000
14 -19.5021 2.00000
15 -17.2918 2.00000
16 -17.1860 2.00000
17 -16.8033 2.00000
18 -16.6530 2.00000
19 -16.3925 2.00000
20 -16.2192 2.00000
21 -13.6843 2.00000
22 -13.5668 2.00000
23 -13.3357 2.00000
24 -13.2362 2.00000
25 -12.8259 2.00000
26 -12.8036 2.00000
27 -12.5749 2.00000
28 -12.4589 2.00000
29 -12.3283 2.00000
30 -12.1408 2.00000
31 -11.7472 2.00000
32 -11.6226 2.00000
33 -11.4564 2.00000
34 -11.4012 2.00000
35 -11.3450 2.00000
36 -11.2743 2.00000
37 -10.5470 2.00000
38 -10.5228 2.00000
39 -10.2362 2.00000
40 -10.1395 2.00000
41 -10.0116 2.00000
42 -9.8905 2.00000
43 -9.8558 2.00000
44 -9.7582 2.00000
45 -9.6669 2.00000
46 -9.6288 2.00000
47 -9.5166 2.00000
48 -9.5113 2.00000
49 -9.4641 2.00000
50 -9.3395 2.00000
51 -9.2709 2.00000
52 -9.1467 2.00000
53 -9.1193 2.00000
54 -9.0661 2.00000
55 -9.0505 2.00000
56 -8.9173 2.00000
57 -8.7974 2.00000
58 -8.6937 2.00000
59 -8.6240 2.00000
60 -8.5646 2.00000
61 -8.5152 2.00000
62 -8.4502 2.00000
63 -8.2504 2.00000
64 -8.1939 2.00000
65 -8.0987 2.00000
66 -8.0459 2.00000
67 -7.9078 2.00000
68 -7.8931 2.00000
69 -7.8563 2.00000
70 -7.7549 2.00000
71 -7.6065 2.00000
72 -7.4675 2.00000
73 -7.4613 2.00000
74 -7.3206 2.00000
75 -7.3077 2.00000
76 -7.1465 2.00000
77 -7.0543 2.00000
78 -6.9778 2.00000
79 -6.8604 2.00000
80 -6.8446 2.00000
81 -6.8020 2.00000
82 -6.7103 2.00000
83 -6.6885 2.00000
84 -6.5417 2.00000
85 -6.1012 2.00000
86 -6.0243 2.00000
87 -5.9435 2.00000
88 -5.8797 2.00002
89 -5.4022 2.05148
90 -5.3790 2.01934
91 -5.3677 1.99627
92 -5.3448 1.93289
93 -0.8431 -0.00000
94 -0.7358 -0.00000
95 -0.3941 -0.00000
96 -0.3511 -0.00000
97 -0.2112 -0.00000
98 -0.1198 -0.00000
99 -0.0537 -0.00000
100 -0.0112 -0.00000
101 0.1602 0.00000
102 0.2356 0.00000
103 0.2827 0.00000
104 0.3357 0.00000
105 0.3785 0.00000
106 0.3888 0.00000
107 0.5025 0.00000
108 0.5163 0.00000
109 0.5436 0.00000
110 0.6102 0.00000
111 0.6293 0.00000
112 0.6440 0.00000
113 0.6655 0.00000
114 0.7065 0.00000
115 0.7470 0.00000
116 0.7574 0.00000
117 0.7958 0.00000
118 0.8113 0.00000
119 0.8259 0.00000
120 0.8431 0.00000
121 0.8974 0.00000
122 0.9134 0.00000
123 0.9274 0.00000
124 1.0343 0.00000
125 1.0449 0.00000
126 1.0747 0.00000
127 1.0855 0.00000
128 1.1152 0.00000
129 1.1449 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.011 0.004
13.531 17.992 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.002 -0.003 8.440 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.435 -0.001
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.001 8.428
-0.004 -0.006 8.440 -0.003 0.005 -18.650 0.005 -0.010
-0.011 -0.014 -0.003 8.435 -0.001 0.005 -18.641 0.003
0.004 0.005 0.005 -0.001 8.428 -0.010 0.003 -18.628
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.102 0.207 -0.040 0.015 0.032 -0.007
-3.066 1.326 -0.077 -0.163 0.037 -0.008 -0.018 0.004
0.102 -0.077 1.589 -0.001 -0.005 0.137 -0.003 0.006
0.207 -0.163 -0.001 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.037 -0.005 0.001 1.598 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5021.72048 3708.18916 5248.51491 613.18485 -449.14205 1351.16507
Hartree 7019.16673 5839.23723 7478.43774 512.16844 -374.83853 1316.20427
E(xc) -723.85895 -724.07572 -723.92993 0.26583 -0.24443 -0.07284
Local -14033.13482-11536.53434-14693.46020 -1117.14641 801.77576 -2670.79963
n-local -65.54631 -63.28122 -63.93561 0.09953 -1.09552 -2.63941
augment 10.98677 10.25513 10.00063 -0.35974 1.51687 0.08086
Kinetic 2746.46593 2742.48575 2721.14854 -7.40235 20.68182 5.60269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4374278 -10.9612658 -10.4611852 0.8101486 -1.3460832 -0.4589985
in kB -2.0360875 -1.9513213 -1.8622971 0.1442224 -0.2396293 -0.0817108
external PRESSURE = -1.9499020 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.326E+02 -.105E+03 -.922E+02 0.312E+02 0.102E+03 -.113E+01 0.139E+01 0.339E+01 -.222E-04 -.723E-04 0.538E-04
0.544E+02 0.183E+03 0.250E+02 -.541E+02 -.179E+03 -.247E+02 -.232E+00 -.321E+01 -.351E+00 -.187E-04 -.171E-04 -.160E-04
0.151E+03 0.112E+03 0.241E+02 -.149E+03 -.110E+03 -.238E+02 -.166E+01 -.251E+01 -.291E+00 0.209E-04 0.433E-04 0.188E-04
-.127E+03 -.290E+02 -.104E+03 0.124E+03 0.292E+02 0.101E+03 0.265E+01 0.812E-01 0.261E+01 0.295E-04 -.181E-03 -.371E-04
0.827E+02 -.540E+02 -.928E+02 -.798E+02 0.535E+02 0.918E+02 -.304E+01 0.620E+00 0.963E+00 0.493E-03 -.199E-03 0.307E-03
0.553E+02 -.147E+03 -.635E+02 -.531E+02 0.146E+03 0.622E+02 -.222E+01 0.169E+01 0.124E+01 0.125E-03 -.118E-03 0.126E-03
0.816E+02 0.529E+02 -.201E+01 -.837E+02 -.548E+02 0.533E+00 0.164E+01 0.173E+01 0.120E+01 -.988E-04 -.782E-04 0.330E-04
0.113E+03 0.227E+02 -.207E+02 -.113E+03 -.255E+02 0.224E+02 0.958E-01 0.289E+01 -.169E+01 -.177E-04 -.516E-04 0.791E-04
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-.373E+02 -.868E+02 -.571E+02 0.355E+02 0.864E+02 0.597E+02 0.181E+01 0.204E+00 -.253E+01 0.714E-04 -.165E-03 0.143E-04
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0.548E+02 0.911E+02 0.831E+02 -.569E+02 -.920E+02 -.852E+02 0.238E+01 0.116E+01 0.317E+01 0.777E-03 -.137E-03 0.446E-03
0.816E+02 0.111E+03 -.102E+03 -.827E+02 -.111E+03 0.104E+03 0.143E+01 0.710E+00 -.491E+00 0.619E-03 -.230E-04 -.461E-03
-.882E+02 -.574E+02 0.263E+03 0.123E+03 0.524E+02 -.275E+03 -.351E+02 0.508E+01 0.110E+02 -.123E-03 -.198E-03 -.276E-04
0.649E+02 -.578E+02 -.102E+03 -.705E+02 0.554E+02 0.120E+03 0.621E+01 0.259E+01 -.173E+02 -.240E-03 -.152E-03 0.873E-04
0.598E+02 -.109E+03 0.243E+03 -.259E+02 0.998E+02 -.242E+03 -.339E+02 0.956E+01 -.966E+00 -.516E-05 -.207E-03 -.119E-04
0.227E+03 -.228E+03 -.554E+02 -.211E+03 0.262E+03 0.480E+02 -.162E+02 -.334E+02 0.739E+01 0.460E-04 -.163E-03 0.138E-03
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-.305E+03 -.174E+03 -.251E+02 0.331E+03 0.161E+03 0.104E+01 -.260E+02 0.128E+02 0.243E+02 -.118E-03 -.335E-03 -.700E-04
-.140E+02 0.458E+02 -.876E+01 0.142E+02 -.472E+02 0.950E+01 -.104E+00 0.135E+01 -.821E+00 -.109E-02 -.630E-03 0.395E-03
0.923E+02 0.431E+02 -.201E+03 -.912E+02 -.591E+02 0.205E+03 -.132E+01 0.159E+02 -.387E+01 -.102E-03 -.208E-03 0.655E-04
-.785E+01 -.119E+03 0.659E+02 -.549E+01 0.119E+03 -.709E+02 0.134E+02 0.268E+00 0.516E+01 0.111E-02 -.480E-03 0.396E-03
-.342E+02 0.128E+03 0.383E+01 0.334E+02 -.129E+03 -.448E+01 0.518E+00 0.501E+00 -.464E+00 0.421E-03 -.503E-03 0.118E-03
-.648E+02 0.770E+02 -.206E+03 0.525E+02 -.822E+02 0.209E+03 0.120E+02 0.475E+01 -.352E+01 -.109E-03 -.169E-03 -.561E-03
-.676E+02 0.180E+03 0.998E+02 0.539E+02 -.181E+03 -.106E+03 0.141E+02 0.141E+01 0.598E+01 -.135E-03 0.438E-03 0.303E-03
0.429E+02 0.271E+02 -.721E+02 -.445E+02 -.298E+02 0.764E+02 0.163E+01 0.266E+01 -.424E+01 -.754E-05 0.809E-05 0.176E-04
0.766E+01 -.741E+02 -.419E+02 -.653E+01 0.790E+02 0.436E+02 -.115E+01 -.485E+01 -.174E+01 -.214E-04 -.437E-04 0.234E-04
0.437E+02 -.494E+02 0.768E+02 -.495E+02 0.529E+02 -.806E+02 0.595E+01 -.361E+01 0.387E+01 -.432E-05 -.206E-04 -.250E-04
0.259E+02 0.634E+02 -.494E+02 -.267E+02 -.657E+02 0.542E+02 0.747E+00 0.236E+01 -.478E+01 -.127E-05 -.109E-04 0.415E-05
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0.487E+02 0.579E+02 0.413E+02 -.526E+02 -.596E+02 -.446E+02 0.386E+01 0.167E+01 0.332E+01 0.122E-04 -.171E-04 -.102E-04
0.709E+02 0.138E+02 0.472E+02 -.748E+02 -.133E+02 -.510E+02 0.386E+01 -.608E+00 0.372E+01 -.999E-05 0.543E-05 -.138E-04
0.562E+02 0.403E+02 -.474E+02 -.585E+02 -.421E+02 0.519E+02 0.232E+01 0.177E+01 -.450E+01 -.140E-04 0.579E-05 0.393E-04
0.230E+01 0.678E+02 0.275E+02 0.943E+00 -.718E+02 -.292E+02 -.325E+01 0.395E+01 0.174E+01 0.106E-04 -.403E-05 -.101E-04
0.642E+02 -.616E+02 0.920E+02 -.690E+02 0.659E+02 -.977E+02 0.466E+01 -.417E+01 0.559E+01 -.134E-04 -.132E-04 -.407E-04
0.113E+03 0.119E+01 -.442E+02 -.120E+03 -.315E+01 0.475E+02 0.740E+01 0.196E+01 -.327E+01 -.736E-05 -.152E-04 0.390E-04
-.130E+02 -.350E+02 0.481E+02 0.141E+02 0.359E+02 -.510E+02 -.103E+01 -.909E+00 0.287E+01 -.130E-03 -.136E-04 -.800E-04
0.735E+01 -.624E+02 -.271E+02 -.745E+01 0.648E+02 0.290E+02 0.853E-01 -.243E+01 -.188E+01 -.113E-03 -.934E-05 0.600E-04
-.155E+02 0.413E+02 -.814E+01 0.170E+02 -.435E+02 0.973E+01 -.149E+01 0.215E+01 -.157E+01 0.982E-04 -.265E-03 0.984E-04
-.781E+01 0.231E+02 0.555E+02 0.789E+01 -.238E+02 -.583E+02 -.111E+00 0.749E+00 0.295E+01 -.197E-04 -.195E-03 -.197E-03
0.249E+02 0.598E+02 -.123E+01 -.269E+02 -.619E+02 -.614E-01 0.194E+01 0.207E+01 0.126E+01 -.996E-05 -.252E-05 0.455E-04
-.178E+02 0.434E+02 -.311E+02 0.202E+02 -.448E+02 0.323E+02 -.242E+01 0.145E+01 -.122E+01 -.349E-04 -.383E-04 0.654E-04
0.852E+02 -.182E+02 -.247E+02 -.918E+02 0.203E+02 0.234E+02 0.666E+01 -.215E+01 0.126E+01 0.468E-04 -.344E-04 0.323E-04
-.178E+02 -.449E+02 -.778E+02 0.212E+02 0.494E+02 0.826E+02 -.325E+01 -.440E+01 -.471E+01 -.444E-04 -.560E-04 -.174E-04
-.450E+02 -.383E+02 0.668E+02 0.501E+02 0.405E+02 -.717E+02 -.497E+01 -.219E+01 0.482E+01 0.445E-03 0.129E-03 -.356E-03
-.220E+01 -.556E+02 -.590E+02 0.311E+01 0.589E+02 0.653E+02 -.931E+00 -.334E+01 -.627E+01 0.136E-03 0.212E-03 0.487E-03
-.207E+02 -.103E+02 -.854E+02 0.202E+02 0.104E+02 0.906E+02 0.509E+00 -.957E-01 -.521E+01 -.120E-05 -.364E-04 0.400E-05
-.935E+02 0.154E+02 -.691E+01 0.985E+02 -.172E+02 0.599E+01 -.495E+01 0.172E+01 0.899E+00 -.393E-04 -.390E-04 -.101E-04
-.379E+02 -.616E+02 0.761E+02 0.413E+02 0.687E+02 -.793E+02 -.328E+01 -.688E+01 0.313E+01 0.605E-04 -.429E-04 -.264E-04
0.159E+02 -.482E+01 -.810E+02 -.159E+02 0.393E+01 0.863E+02 0.134E+00 0.861E+00 -.534E+01 0.685E-04 -.580E-04 0.105E-03
0.442E+02 0.263E+02 0.566E+01 -.474E+02 -.300E+02 -.792E+01 0.314E+01 0.373E+01 0.231E+01 0.169E-03 -.983E-04 0.118E-03
0.422E+02 -.633E+02 -.877E+01 -.444E+02 0.679E+02 0.787E+01 0.219E+01 -.469E+01 0.929E+00 0.844E-04 0.332E-04 0.803E-04
0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.865E+02 -.163E+02 0.161E+00 -.492E+01 0.216E+01 0.183E-04 -.194E-04 0.267E-04
0.433E+01 -.352E+02 -.733E+02 -.408E+01 0.358E+02 0.786E+02 -.235E+00 -.582E+00 -.531E+01 0.175E-04 -.168E-04 0.705E-04
0.624E+02 -.142E+02 -.742E+00 -.671E+02 0.119E+02 -.326E+00 0.474E+01 0.230E+01 0.107E+01 0.264E-04 -.176E-04 0.335E-04
-.363E+02 -.880E+02 0.875E+02 0.386E+02 0.944E+02 -.927E+02 -.218E+01 -.629E+01 0.514E+01 0.256E-04 -.442E-04 -.386E-04
-.374E+02 -.884E+02 -.720E+02 0.378E+02 0.940E+02 0.775E+02 -.389E+00 -.580E+01 -.571E+01 -.967E-05 -.240E-04 0.328E-04
-.459E+02 0.149E+02 0.515E+02 0.467E+02 -.151E+02 -.550E+02 -.746E+00 0.153E+00 0.311E+01 -.567E-04 -.101E-03 0.869E-04
-.706E+02 0.254E+02 -.193E+02 0.729E+02 -.262E+02 0.209E+02 -.238E+01 0.807E+00 -.174E+01 -.144E-03 -.636E-04 -.288E-04
0.379E+02 0.424E+02 -.101E+01 -.407E+02 -.438E+02 0.209E+01 0.265E+01 0.131E+01 -.108E+01 0.208E-03 0.155E-04 0.180E-04
0.728E+01 -.741E-02 0.516E+02 -.788E+01 0.218E+01 -.545E+02 0.542E+00 -.193E+01 0.257E+01 0.143E-03 -.120E-03 0.121E-03
0.385E+02 -.260E+01 -.274E+02 -.407E+02 0.445E+01 0.276E+02 0.228E+01 -.197E+01 -.283E+00 0.183E-03 -.102E-03 -.516E-05
0.184E+02 0.569E+02 -.251E+02 -.195E+02 -.601E+02 0.256E+02 0.108E+01 0.294E+01 -.467E+00 0.133E-03 0.106E-03 -.958E-04
-.248E+02 -.584E+02 -.563E+02 0.259E+02 0.655E+02 0.582E+02 -.106E+01 -.701E+01 -.185E+01 -.246E-04 -.143E-03 -.986E-04
-.741E+02 0.572E+02 -.467E+02 0.796E+02 -.613E+02 0.484E+02 -.555E+01 0.419E+01 -.170E+01 -.111E-03 0.609E-04 -.132E-03
-.694E+02 0.114E+02 0.637E+02 0.741E+02 -.100E+02 -.680E+02 -.500E+01 -.148E+01 0.455E+01 -.194E-03 0.154E-04 0.230E-03
-.344E+02 0.835E+02 -.322E+02 0.363E+02 -.891E+02 0.366E+02 -.199E+01 0.551E+01 -.425E+01 -.826E-04 0.295E-03 -.101E-03
-----------------------------------------------------------------------------------------------
0.404E+02 -.604E+02 -.371E+02 -.277E-12 -.853E-13 0.213E-13 -.404E+02 0.604E+02 0.371E+02 0.174E-02 -.836E-02 0.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16038 10.58200 4.64001 0.082445 -0.024252 -0.008343
7.70612 7.96673 3.93156 0.102955 -0.066580 -0.000818
3.79955 9.14914 3.17228 0.044503 0.003868 0.025434
19.66279 12.75053 7.53578 -0.024190 0.262304 0.084381
16.77220 11.58362 7.60587 -0.137588 0.124425 -0.129590
18.14857 15.49670 7.54084 -0.039274 -0.018112 -0.000566
7.78235 9.82975 4.02790 -0.448555 -0.140666 -0.270585
4.75043 10.73989 3.43509 0.049892 0.058049 0.040529
10.52907 10.82108 5.17208 -0.371572 0.092486 -0.013954
13.18735 9.51792 5.16133 0.059158 -0.131845 -0.144905
10.96155 8.48322 7.02797 0.032639 -0.161732 0.295922
18.47101 11.47882 6.84069 0.147080 -0.426138 0.246573
19.57476 14.48966 6.86222 -0.070060 -0.147594 0.014471
19.39219 8.41513 6.76104 -0.037635 0.292497 0.742154
17.42567 6.38844 5.68164 0.335079 0.242561 1.034508
17.27718 7.27506 8.61249 0.245047 0.610638 0.696421
8.14592 10.45110 2.54099 -0.060590 0.137922 -0.144172
8.97508 10.23850 5.07167 0.591672 0.209597 0.314492
5.46872 11.25287 2.01051 0.073847 -0.046983 0.114206
3.69685 11.96111 3.86847 0.034576 -0.020445 -0.043196
18.35124 11.64552 5.20424 -0.126189 -0.225446 -0.048096
19.08628 9.97844 7.19508 -0.076582 0.144919 -0.174637
19.44622 14.26316 5.20677 -0.062396 -0.115069 0.095967
20.99601 15.32842 7.07749 0.086755 0.232855 0.215920
11.56651 9.57141 5.79910 0.089109 0.004402 -0.079878
10.07136 9.21903 8.31565 -0.138424 -0.015366 -0.172052
13.85275 11.10333 5.23456 0.012462 0.168697 0.164145
18.03699 7.38184 7.05773 -0.247724 -0.573265 -1.109681
18.35479 7.69071 9.91942 -0.329497 -0.456157 -0.300091
18.44614 5.12212 5.12472 0.442921 0.131991 -0.498043
5.81204 10.01792 5.52167 -0.003325 -0.002176 0.033929
6.40055 11.60075 4.99460 -0.028415 -0.001564 -0.007772
7.39587 10.89212 2.08371 0.101115 -0.109356 0.101494
7.54547 7.49371 4.91150 -0.010830 0.026853 0.024655
8.65797 7.57944 3.53096 -0.051078 0.017761 0.011359
6.90583 7.63515 3.25424 -0.027746 -0.007772 -0.025541
3.01307 9.28367 2.41671 -0.056663 -0.009744 -0.041676
3.32482 8.79793 4.10138 -0.005909 -0.004062 0.007791
4.46869 8.35002 2.81972 -0.001130 -0.006270 0.000115
4.91072 11.72753 1.37856 -0.078947 0.068264 -0.098316
2.84299 11.70449 4.24663 -0.033848 -0.005355 0.009566
11.02112 11.23528 3.83241 0.019815 -0.003789 -0.048823
10.48201 11.99995 6.09119 -0.016620 -0.062985 -0.023640
13.90833 8.46333 5.94018 -0.004802 -0.003592 0.023820
13.24442 9.15620 3.70779 -0.036459 0.018276 0.072067
10.02809 7.49673 6.42120 -0.043113 -0.036416 -0.029656
12.15116 7.79148 7.61946 -0.097926 0.080336 -0.055004
9.12068 9.54073 8.12898 0.091789 -0.049633 0.026258
10.52981 9.85001 8.96642 0.071007 0.045731 0.056661
14.55654 11.40251 4.56688 0.063525 -0.017240 -0.108992
13.99494 11.56922 6.12914 -0.016475 -0.032302 -0.020317
19.54703 12.78017 8.63498 0.023839 0.002860 -0.057359
20.68854 12.39777 7.33922 0.042796 -0.063943 -0.014556
18.74629 12.46507 4.85763 0.103364 0.257961 -0.107869
16.75706 11.41314 8.69072 0.067526 -0.023363 0.033287
16.13080 10.82316 7.13213 -0.016539 0.015133 0.041625
16.31918 12.57241 7.40871 0.033893 -0.102338 0.031369
18.12696 16.50299 7.09539 -0.005848 0.015609 -0.000922
18.21214 15.61248 8.63505 0.017753 -0.006885 -0.025735
17.18264 15.01581 7.31914 0.035529 0.008727 0.001356
19.69764 15.00129 4.63495 0.042557 0.129678 -0.100855
21.01322 16.01638 7.76754 0.003103 -0.181709 -0.184008
19.72528 8.31841 5.33158 0.086926 -0.046472 -0.408282
20.56386 8.01412 7.60129 -0.013238 -0.004015 -0.113588
16.18066 5.77623 6.20831 -0.123650 -0.039218 -0.005860
17.19482 7.25638 4.52352 -0.060759 0.238727 -0.320737
16.14867 8.25606 8.74639 0.053884 -0.115396 -0.049992
16.78998 5.89444 8.81441 -0.058550 -0.231441 0.001778
18.51106 8.65897 10.16681 0.068749 0.161954 0.052079
19.15204 7.10175 10.15243 -0.026097 0.114139 -0.011275
19.19869 5.34700 4.45980 -0.348718 -0.103657 0.284589
18.73266 4.35861 5.72859 -0.020346 -0.078877 0.100458
-----------------------------------------------------------------------------------
total drift: -0.051706 -0.027624 0.013064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4318263745 eV
energy without entropy= -383.4799290973 energy(sigma->0) = -383.44786062
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.193
6 0.671 1.503 0.017 2.192
7 0.667 0.966 0.341 1.975
8 0.672 0.957 0.317 1.946
9 0.677 0.959 0.263 1.898
10 0.678 0.985 0.241 1.904
11 0.679 0.981 0.236 1.896
12 0.666 0.960 0.334 1.960
13 0.672 0.958 0.318 1.949
14 0.675 0.969 0.275 1.919
15 0.680 0.978 0.228 1.886
16 0.679 0.980 0.238 1.897
17 1.243 2.950 0.010 4.203
18 1.236 2.973 0.005 4.214
19 1.242 2.954 0.010 4.206
20 1.245 2.943 0.010 4.199
21 1.243 2.955 0.011 4.209
22 1.235 2.969 0.004 4.209
23 1.242 2.954 0.010 4.206
24 1.245 2.942 0.010 4.197
25 0.974 2.201 0.006 3.181
26 0.965 2.230 0.014 3.209
27 0.964 2.239 0.014 3.216
28 0.974 2.191 0.006 3.171
29 0.959 2.235 0.014 3.208
30 0.964 2.232 0.014 3.209
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.157
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.153 0.006 0.000 0.159
63 0.155 0.001 0.000 0.155
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.154 0.001 0.000 0.155
67 0.151 0.001 0.000 0.152
68 0.153 0.001 0.000 0.154
69 0.162 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.158 0.004 0.000 0.162
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 705.893
User time (sec): 616.454
System time (sec): 89.440
Elapsed time (sec): 706.651
Maximum memory used (kb): 1305320.
Average memory used (kb): N/A
Minor page faults: 395522
Major page faults: 0
Voluntary context switches: 12908