iterations/neb0_image02_iter35_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 05:27:44
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 0.310- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.399 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.502- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.506- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.48 43 1.48 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.582 0.319 0.381- 65 1.49 66 1.50 30 1.72 28 1.75
16 0.576 0.365 0.574- 67 1.49 68 1.50 29 1.75 28 1.75
17 0.271 0.523 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.338- 9 1.65 7 1.66
19 0.182 0.562 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 62 0.97 13 1.67
25 0.386 0.479 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.555 0.350- 51 1.01 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.73 15 1.75 16 1.75
29 0.612 0.384 0.662- 70 1.00 69 1.01 16 1.75
30 0.615 0.256 0.342- 71 1.02 72 1.03 15 1.72
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 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 0.586 0.283- 20 0.97
42 0.367 0.561 0.255- 9 1.48
43 0.349 0.600 0.405- 9 1.48
44 0.464 0.424 0.396- 10 1.49
45 0.442 0.458 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.389 0.508- 11 1.49
48 0.304 0.478 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.409- 27 1.01
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.323- 21 0.98
55 0.558 0.570 0.578- 5 1.10
56 0.538 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 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 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.401 0.507- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.50
67 0.538 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.50
69 0.617 0.433 0.678- 29 1.01
70 0.638 0.355 0.677- 29 1.00
71 0.640 0.268 0.298- 30 1.02
72 0.625 0.218 0.383- 30 1.03
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)
0.205136520 0.529124370 0.309513720
0.256966000 0.398561060 0.261703730
0.126709810 0.457416260 0.211293310
0.655269060 0.637404390 0.502457970
0.558900500 0.579390270 0.506165370
0.605069670 0.774640400 0.502955030
0.258955410 0.491695710 0.268475490
0.158294540 0.537112500 0.228895100
0.350729160 0.541310000 0.344588600
0.439556520 0.475808070 0.343951650
0.365326800 0.424039590 0.468985210
0.615721100 0.573347770 0.455774870
0.652553710 0.723993040 0.457805990
0.646146980 0.420911000 0.451888310
0.581524920 0.319355270 0.380816040
0.575734130 0.364628630 0.574396500
0.271368380 0.523347270 0.169690070
0.299430470 0.511871590 0.338496780
0.182482890 0.562442780 0.134217720
0.123185850 0.598126320 0.257143730
0.612213600 0.581977220 0.346159080
0.636024740 0.498924500 0.479328820
0.648372840 0.712943190 0.347260320
0.700008490 0.766084430 0.472619530
0.385550490 0.478523810 0.386171260
0.335539670 0.460987230 0.554204300
0.461553000 0.555430220 0.349921680
0.600966580 0.368397370 0.469102060
0.611935460 0.384204320 0.661779470
0.615319960 0.256324010 0.341860270
0.193589150 0.500433970 0.367893900
0.213284700 0.579941770 0.333236330
0.246457990 0.544923710 0.138905200
0.251711370 0.374842380 0.326958520
0.288616980 0.379156570 0.235126230
0.230216900 0.381818020 0.216760070
0.100349540 0.464080170 0.160931270
0.110992970 0.439872010 0.273424750
0.149105520 0.417535400 0.187712370
0.163921630 0.586322850 0.091675350
0.094684340 0.585500180 0.282671570
0.367114640 0.561396270 0.255267750
0.349448520 0.599792840 0.405426380
0.463532700 0.423585540 0.396451160
0.441657070 0.458325680 0.247669310
0.333984100 0.374947860 0.428141920
0.404769910 0.389420760 0.507682680
0.304076960 0.477549780 0.542390000
0.351191110 0.492367250 0.597705840
0.484905800 0.570601560 0.304853110
0.466862700 0.578451170 0.409169500
0.651289670 0.638707880 0.575517450
0.689487630 0.619431300 0.489743990
0.625295630 0.623614600 0.323485010
0.558351470 0.570281330 0.578488260
0.537526000 0.541715800 0.474172250
0.544036100 0.628859400 0.493733010
0.604320440 0.824934720 0.473053940
0.607057550 0.780318690 0.575945830
0.572963400 0.750581940 0.487835200
0.656583670 0.750256460 0.309128970
0.700547610 0.800419190 0.517832030
0.657431960 0.415755630 0.354536710
0.685386110 0.400575130 0.506696710
0.539383370 0.288359500 0.413801230
0.572996540 0.362622080 0.301321640
0.538401850 0.413518160 0.583228230
0.559256080 0.294771740 0.587919460
0.617230490 0.432536070 0.677569900
0.638080000 0.355181260 0.676535650
0.640121470 0.267515900 0.298296790
0.624909000 0.218157750 0.383290740
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)
0.20513652 0.52912437 0.30951372
0.25696600 0.39856106 0.26170373
0.12670981 0.45741626 0.21129331
0.65526906 0.63740439 0.50245797
0.55890050 0.57939027 0.50616537
0.60506967 0.77464040 0.50295503
0.25895541 0.49169571 0.26847549
0.15829454 0.53711250 0.22889510
0.35072916 0.54131000 0.34458860
0.43955652 0.47580807 0.34395165
0.36532680 0.42403959 0.46898521
0.61572110 0.57334777 0.45577487
0.65255371 0.72399304 0.45780599
0.64614698 0.42091100 0.45188831
0.58152492 0.31935527 0.38081604
0.57573413 0.36462863 0.57439650
0.27136838 0.52334727 0.16969007
0.29943047 0.51187159 0.33849678
0.18248289 0.56244278 0.13421772
0.12318585 0.59812632 0.25714373
0.61221360 0.58197722 0.34615908
0.63602474 0.49892450 0.47932882
0.64837284 0.71294319 0.34726032
0.70000849 0.76608443 0.47261953
0.38555049 0.47852381 0.38617126
0.33553967 0.46098723 0.55420430
0.46155300 0.55543022 0.34992168
0.60096658 0.36839737 0.46910206
0.61193546 0.38420432 0.66177947
0.61531996 0.25632401 0.34186027
0.19358915 0.50043397 0.36789390
0.21328470 0.57994177 0.33323633
0.24645799 0.54492371 0.13890520
0.25171137 0.37484238 0.32695852
0.28861698 0.37915657 0.23512623
0.23021690 0.38181802 0.21676007
0.10034954 0.46408017 0.16093127
0.11099297 0.43987201 0.27342475
0.14910552 0.41753540 0.18771237
0.16392163 0.58632285 0.09167535
0.09468434 0.58550018 0.28267157
0.36711464 0.56139627 0.25526775
0.34944852 0.59979284 0.40542638
0.46353270 0.42358554 0.39645116
0.44165707 0.45832568 0.24766931
0.33398410 0.37494786 0.42814192
0.40476991 0.38942076 0.50768268
0.30407696 0.47754978 0.54239000
0.35119111 0.49236725 0.59770584
0.48490580 0.57060156 0.30485311
0.46686270 0.57845117 0.40916950
0.65128967 0.63870788 0.57551745
0.68948763 0.61943130 0.48974399
0.62529563 0.62361460 0.32348501
0.55835147 0.57028133 0.57848826
0.53752600 0.54171580 0.47417225
0.54403610 0.62885940 0.49373301
0.60432044 0.82493472 0.47305394
0.60705755 0.78031869 0.57594583
0.57296340 0.75058194 0.48783520
0.65658367 0.75025646 0.30912897
0.70054761 0.80041919 0.51783203
0.65743196 0.41575563 0.35453671
0.68538611 0.40057513 0.50669671
0.53938337 0.28835950 0.41380123
0.57299654 0.36262208 0.30132164
0.53840185 0.41351816 0.58322823
0.55925608 0.29477174 0.58791946
0.61723049 0.43253607 0.67756990
0.63808000 0.35518126 0.67653565
0.64012147 0.26751590 0.29829679
0.62490900 0.21815775 0.38329074
position of ions in cartesian coordinates (Angst):
6.15409560 10.58248740 4.64270580
7.70898000 7.97122120 3.92555595
3.80129430 9.14832520 3.16939965
19.65807180 12.74808780 7.53686955
16.76701500 11.58780540 7.59248055
18.15209010 15.49280800 7.54432545
7.76866230 9.83391420 4.02713235
4.74883620 10.74225000 3.43342650
10.52187480 10.82620000 5.16882900
13.18669560 9.51616140 5.15927475
10.95980400 8.48079180 7.03477815
18.47163300 11.46695540 6.83662305
19.57661130 14.47986080 6.86708985
19.38440940 8.41822000 6.77832465
17.44574760 6.38710540 5.71224060
17.27202390 7.29257260 8.61594750
8.14105140 10.46694540 2.54535105
8.98291410 10.23743180 5.07745170
5.47448670 11.24885560 2.01326580
3.69557550 11.96252640 3.85715595
18.36640800 11.63954440 5.19238620
19.08074220 9.97849000 7.18993230
19.45118520 14.25886380 5.20890480
21.00025470 15.32168860 7.08929295
11.56651470 9.57047620 5.79256890
10.06619010 9.21974460 8.31306450
13.84659000 11.10860440 5.24882520
18.02899740 7.36794740 7.03653090
18.35806380 7.68408640 9.92669205
18.45959880 5.12648020 5.12790405
5.80767450 10.00867940 5.51840850
6.39854100 11.59883540 4.99854495
7.39373970 10.89847420 2.08357800
7.55134110 7.49684760 4.90437780
8.65850940 7.58313140 3.52689345
6.90650700 7.63636040 3.25140105
3.01048620 9.28160340 2.41396905
3.32978910 8.79744020 4.10137125
4.47316560 8.35070800 2.81568555
4.91764890 11.72645700 1.37513025
2.84053020 11.71000360 4.24007355
11.01343920 11.22792540 3.82901625
10.48345560 11.99585680 6.08139570
13.90598100 8.47171080 5.94676740
13.24971210 9.16651360 3.71503965
10.01952300 7.49895720 6.42212880
12.14309730 7.78841520 7.61524020
9.12230880 9.55099560 8.13585000
10.53573330 9.84734500 8.96558760
14.54717400 11.41203120 4.57279665
14.00588100 11.56902340 6.13754250
19.53869010 12.77415760 8.63276175
20.68462890 12.38862600 7.34615985
18.75886890 12.47229200 4.85227515
16.75054410 11.40562660 8.67732390
16.12578000 10.83431600 7.11258375
16.32108300 12.57718800 7.40599515
18.12961320 16.49869440 7.09580910
18.21172650 15.60637380 8.63918745
17.18890200 15.01163880 7.31752800
19.69751010 15.00512920 4.63693455
21.01642830 16.00838380 7.76748045
19.72295880 8.31511260 5.31805065
20.56158330 8.01150260 7.60045065
16.18150110 5.76719000 6.20701845
17.18989620 7.25244160 4.51982460
16.15205550 8.27036320 8.74842345
16.77768240 5.89543480 8.81879190
18.51691470 8.65072140 10.16354850
19.14240000 7.10362520 10.14803475
19.20364410 5.35031800 4.47445185
18.74727000 4.36315500 5.74936110
--------------------------------------------------------------------------------------------------------
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 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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 2380
Maximum index for augmentation-charges 1423 (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) : 0.1448746E+04 (-0.4419759E+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 = 13986.12363056
-Hartree energ DENC = -19503.43374879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81376841
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01299661
eigenvalues EBANDS = -1103.62057105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.74602793 eV
energy without entropy = 1448.73303132 energy(sigma->0) = 1448.74169572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224262E+04 (-0.1147059E+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 = 13986.12363056
-Hartree energ DENC = -19503.43374879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81376841
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05540565
eigenvalues EBANDS = -2327.92506335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.48394466 eV
energy without entropy = 224.42853901 energy(sigma->0) = 224.46547611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5875736E+03 (-0.5844330E+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 = 13986.12363056
-Hartree energ DENC = -19503.43374879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81376841
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03372792
eigenvalues EBANDS = -2915.47698223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08965195 eV
energy without entropy = -363.12337986 energy(sigma->0) = -363.10089459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7045772E+02 (-0.7023052E+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 = 13986.12363056
-Hartree energ DENC = -19503.43374879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81376841
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04001237
eigenvalues EBANDS = -2985.94098477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.54737003 eV
energy without entropy = -433.58738240 energy(sigma->0) = -433.56070749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581848E+01 (-0.1579220E+01)
number of electron 184.0000016 magnetization
augmentation part 8.2929528 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -19503.43374879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81376841
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04028209
eigenvalues EBANDS = -2987.52310296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.12921850 eV
energy without entropy = -435.16950060 energy(sigma->0) = -435.14264587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4607101E+02 (-0.1483610E+02)
number of electron 184.0000020 magnetization
augmentation part 6.3966536 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -19932.61636631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15552248
PAW double counting = 10127.70657067 -9982.22328875
entropy T*S EENTRO = 0.05020257
eigenvalues EBANDS = -2532.49618818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05821136 eV
energy without entropy = -389.10841393 energy(sigma->0) = -389.07494555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3493352E+01 (-0.1275387E+01)
number of electron 184.0000022 magnetization
augmentation part 6.1046463 magnetization
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10428E+01
rms(prec ) = 0.10687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20075.25429063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38354516
PAW double counting = 15027.78105969 -14883.02443283
entropy T*S EENTRO = 0.05208675
eigenvalues EBANDS = -2393.86816400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56485970 eV
energy without entropy = -385.61694645 energy(sigma->0) = -385.58222195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1416345E+01 (-0.3118986E+00)
number of electron 184.0000023 magnetization
augmentation part 6.2006894 magnetization
Broyden mixing:
rms(total) = 0.44203E+00 rms(broyden)= 0.44194E+00
rms(prec ) = 0.46185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
2.2049 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20148.32841632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37865878
PAW double counting = 17247.56677661 -17103.02183945
entropy T*S EENTRO = 0.04017419
eigenvalues EBANDS = -2323.14920417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14851420 eV
energy without entropy = -384.18868839 energy(sigma->0) = -384.16190560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5639960E+00 (-0.1332410E+00)
number of electron 184.0000023 magnetization
augmentation part 6.1783468 magnetization
Broyden mixing:
rms(total) = 0.11909E+00 rms(broyden)= 0.11897E+00
rms(prec ) = 0.13875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.2965 1.0483 0.9815 0.9815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20227.14987641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.31956038
PAW double counting = 18855.09550001 -18710.84209613
entropy T*S EENTRO = 0.02291950
eigenvalues EBANDS = -2247.39586173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58451821 eV
energy without entropy = -383.60743771 energy(sigma->0) = -383.59215804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9558697E-01 (-0.1864143E-01)
number of electron 184.0000022 magnetization
augmentation part 6.1625434 magnetization
Broyden mixing:
rms(total) = 0.89625E-01 rms(broyden)= 0.89561E-01
rms(prec ) = 0.10557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
2.2523 1.2631 0.8758 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20250.28882297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07113214
PAW double counting = 19018.21492116 -18873.95239280
entropy T*S EENTRO = 0.04924820
eigenvalues EBANDS = -2224.94835313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48893124 eV
energy without entropy = -383.53817944 energy(sigma->0) = -383.50534731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2919461E-01 (-0.4870504E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1594229 magnetization
Broyden mixing:
rms(total) = 0.78200E-01 rms(broyden)= 0.78041E-01
rms(prec ) = 0.93413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.2371 1.3636 0.9568 0.9568 0.7610 0.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20262.72720687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27218032
PAW double counting = 19003.18654462 -18858.86824528
entropy T*S EENTRO = 0.04976430
eigenvalues EBANDS = -2212.73810988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45973663 eV
energy without entropy = -383.50950092 energy(sigma->0) = -383.47632473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9263499E-02 (-0.8492485E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1600984 magnetization
Broyden mixing:
rms(total) = 0.61048E-01 rms(broyden)= 0.60852E-01
rms(prec ) = 0.75666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
2.0843 1.8178 1.1745 1.1745 0.9177 0.5624 0.5624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20270.83911629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42702642
PAW double counting = 19002.60814102 -18858.27012015
entropy T*S EENTRO = 0.05154201
eigenvalues EBANDS = -2204.79328230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45047313 eV
energy without entropy = -383.50201513 energy(sigma->0) = -383.46765380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1488388E-01 (-0.5412610E-02)
number of electron 184.0000022 magnetization
augmentation part 6.1563610 magnetization
Broyden mixing:
rms(total) = 0.75689E-01 rms(broyden)= 0.75490E-01
rms(prec ) = 0.89071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
2.2494 2.2494 1.1047 1.1047 0.8804 0.8804 0.4033 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20287.22718745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70968655
PAW double counting = 18989.66552543 -18845.28059667
entropy T*S EENTRO = 0.05113429
eigenvalues EBANDS = -2188.71948754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43558924 eV
energy without entropy = -383.48672353 energy(sigma->0) = -383.45263401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1176356E-01 (-0.4783704E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1565281 magnetization
Broyden mixing:
rms(total) = 0.33293E-01 rms(broyden)= 0.33009E-01
rms(prec ) = 0.43408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
2.4545 2.4545 1.1653 1.1653 1.0371 0.7930 0.7930 0.3465 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20297.73824480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87921338
PAW double counting = 18978.97521443 -18834.56753640
entropy T*S EENTRO = 0.05016614
eigenvalues EBANDS = -2178.38797460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42382569 eV
energy without entropy = -383.47399182 energy(sigma->0) = -383.44054773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2483709E-02 (-0.2647761E-02)
number of electron 184.0000023 magnetization
augmentation part 6.1543590 magnetization
Broyden mixing:
rms(total) = 0.45841E-01 rms(broyden)= 0.45747E-01
rms(prec ) = 0.53444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
2.7091 2.7091 0.9807 0.9807 1.0778 1.0778 0.8228 0.4161 0.4161 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20308.22580164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03668457
PAW double counting = 18973.66129242 -18829.23951867
entropy T*S EENTRO = 0.04899535
eigenvalues EBANDS = -2168.07329758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42630940 eV
energy without entropy = -383.47530475 energy(sigma->0) = -383.44264118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.7483097E-03 (-0.5768383E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1536050 magnetization
Broyden mixing:
rms(total) = 0.28982E-01 rms(broyden)= 0.28844E-01
rms(prec ) = 0.35086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
2.9747 2.5768 1.2306 1.2306 1.0690 1.0690 0.7839 0.7101 0.4266 0.3420
0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20314.80266606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11211027
PAW double counting = 18956.81677543 -18812.37873649
entropy T*S EENTRO = 0.04936308
eigenvalues EBANDS = -2161.58774348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42556109 eV
energy without entropy = -383.47492417 energy(sigma->0) = -383.44201545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1138316E-01 (-0.5149701E-03)
number of electron 184.0000022 magnetization
augmentation part 6.1535666 magnetization
Broyden mixing:
rms(total) = 0.23627E-01 rms(broyden)= 0.23520E-01
rms(prec ) = 0.27732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2348
3.7000 2.4711 1.4685 1.4685 0.9716 0.9716 1.0377 1.0377 0.5125 0.5125
0.3644 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20323.83141875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18833528
PAW double counting = 18947.25207094 -18802.81014298
entropy T*S EENTRO = 0.05021380
eigenvalues EBANDS = -2152.65133871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43694425 eV
energy without entropy = -383.48715805 energy(sigma->0) = -383.45368218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9333037E-02 (-0.4452733E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1526763 magnetization
Broyden mixing:
rms(total) = 0.23045E-01 rms(broyden)= 0.22990E-01
rms(prec ) = 0.25839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
4.0857 2.4611 1.9427 1.0016 1.0016 1.0976 1.0976 0.8939 0.7380 0.7380
0.3956 0.3956 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20332.61558806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26222210
PAW double counting = 18936.84917097 -18792.40330770
entropy T*S EENTRO = 0.05027694
eigenvalues EBANDS = -2143.95438770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44627728 eV
energy without entropy = -383.49655422 energy(sigma->0) = -383.46303626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4498772E-02 (-0.1706594E-03)
number of electron 184.0000023 magnetization
augmentation part 6.1528389 magnetization
Broyden mixing:
rms(total) = 0.94425E-02 rms(broyden)= 0.93856E-02
rms(prec ) = 0.11226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
4.6810 2.3345 2.2908 1.1257 1.1257 1.1108 1.1108 0.7869 0.7869 0.8865
0.6519 0.4001 0.4001 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20335.37690178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27096891
PAW double counting = 18933.52372791 -18789.07610195
entropy T*S EENTRO = 0.04919106
eigenvalues EBANDS = -2141.20699636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45077606 eV
energy without entropy = -383.49996712 energy(sigma->0) = -383.46717308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6220502E-02 (-0.3911454E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1527782 magnetization
Broyden mixing:
rms(total) = 0.11797E-01 rms(broyden)= 0.11792E-01
rms(prec ) = 0.13280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
5.5771 2.4436 2.4436 1.5058 1.5058 1.0610 0.9394 0.9394 0.8199 0.8199
0.7974 0.7974 0.3962 0.3962 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20338.16945145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28359612
PAW double counting = 18934.35208761 -18789.90353215
entropy T*S EENTRO = 0.04968680
eigenvalues EBANDS = -2138.43471966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45699656 eV
energy without entropy = -383.50668336 energy(sigma->0) = -383.47355882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9430470E-02 (-0.6977070E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1522875 magnetization
Broyden mixing:
rms(total) = 0.59036E-02 rms(broyden)= 0.58255E-02
rms(prec ) = 0.66857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
6.2752 2.8359 2.3444 1.7264 1.2270 1.2270 1.0289 1.0289 0.8968 0.7879
0.7879 0.6558 0.6558 0.3951 0.3951 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20340.81722743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28005918
PAW double counting = 18937.97103394 -18793.52133327
entropy T*S EENTRO = 0.04904647
eigenvalues EBANDS = -2135.79334206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46642703 eV
energy without entropy = -383.51547349 energy(sigma->0) = -383.48277585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3080996E-02 (-0.2758796E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1525280 magnetization
Broyden mixing:
rms(total) = 0.56759E-02 rms(broyden)= 0.56700E-02
rms(prec ) = 0.62868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
6.4715 2.9293 2.4027 1.4383 1.3319 1.3319 1.0125 1.0125 0.9040 0.9040
0.8939 0.7027 0.6231 0.6231 0.3961 0.3961 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20341.40453030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27460511
PAW double counting = 18938.04267911 -18793.59266505
entropy T*S EENTRO = 0.04909828
eigenvalues EBANDS = -2135.20403134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46950802 eV
energy without entropy = -383.51860631 energy(sigma->0) = -383.48587412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1908755E-02 (-0.8193079E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1523923 magnetization
Broyden mixing:
rms(total) = 0.36807E-02 rms(broyden)= 0.36791E-02
rms(prec ) = 0.42123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
7.0038 3.2825 2.3407 1.8793 1.2045 1.2045 1.1971 1.1971 0.9749 0.9749
0.7770 0.7770 0.8318 0.7067 0.7067 0.3957 0.3957 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20341.63818200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27247429
PAW double counting = 18939.09617702 -18794.64675035
entropy T*S EENTRO = 0.04910236
eigenvalues EBANDS = -2134.96957426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47141678 eV
energy without entropy = -383.52051914 energy(sigma->0) = -383.48778423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2802215E-02 (-0.1303384E-04)
number of electron 184.0000023 magnetization
augmentation part 6.1523840 magnetization
Broyden mixing:
rms(total) = 0.21015E-02 rms(broyden)= 0.20944E-02
rms(prec ) = 0.23906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4806
7.3730 3.5527 2.3179 1.6455 1.6455 1.6361 1.0947 1.0947 0.9344 0.9344
1.0474 0.8054 0.8054 0.7264 0.7264 0.7040 0.3957 0.3957 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20341.98524255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26713228
PAW double counting = 18940.45037883 -18796.00087946
entropy T*S EENTRO = 0.04918533
eigenvalues EBANDS = -2134.62012958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47421899 eV
energy without entropy = -383.52340432 energy(sigma->0) = -383.49061410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1808527E-02 (-0.8332644E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1523876 magnetization
Broyden mixing:
rms(total) = 0.14541E-02 rms(broyden)= 0.14472E-02
rms(prec ) = 0.16204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
7.8475 4.2405 2.5148 2.5148 1.7580 1.0944 1.0944 1.1883 1.1883 1.0153
1.0153 0.9719 0.7966 0.7966 0.7868 0.7075 0.7075 0.3957 0.3957 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.13833612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26409534
PAW double counting = 18940.95847767 -18796.50891232
entropy T*S EENTRO = 0.04920176
eigenvalues EBANDS = -2134.46589001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47602752 eV
energy without entropy = -383.52522928 energy(sigma->0) = -383.49242811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1033248E-02 (-0.5642545E-05)
number of electron 184.0000023 magnetization
augmentation part 6.1523355 magnetization
Broyden mixing:
rms(total) = 0.17366E-02 rms(broyden)= 0.17329E-02
rms(prec ) = 0.19035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
8.0500 4.5554 2.5741 2.5741 1.5551 1.3078 1.3078 1.3319 1.1097 0.9920
0.9920 0.8933 0.8933 0.9339 0.7208 0.7208 0.7300 0.7300 0.3957 0.3957
0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.22790741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26250236
PAW double counting = 18941.10666414 -18796.65701095
entropy T*S EENTRO = 0.04927916
eigenvalues EBANDS = -2134.37592423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47706077 eV
energy without entropy = -383.52633992 energy(sigma->0) = -383.49348715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2589919E-03 (-0.9428857E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1523087 magnetization
Broyden mixing:
rms(total) = 0.15547E-02 rms(broyden)= 0.15543E-02
rms(prec ) = 0.17072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
8.1855 4.7861 2.5564 2.5564 1.7024 1.7024 1.2642 1.2642 0.9783 0.9783
1.1570 0.9982 0.9982 0.7678 0.7678 0.9037 0.7146 0.7146 0.7413 0.3957
0.3957 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.26038539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26235738
PAW double counting = 18940.99072519 -18796.54109708
entropy T*S EENTRO = 0.04927941
eigenvalues EBANDS = -2134.34353544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47731976 eV
energy without entropy = -383.52659917 energy(sigma->0) = -383.49374623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1474020E-03 (-0.5406808E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1522981 magnetization
Broyden mixing:
rms(total) = 0.80579E-03 rms(broyden)= 0.80411E-03
rms(prec ) = 0.88094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
8.3099 5.0989 2.5977 2.5977 1.7010 1.7010 1.2745 1.2745 1.0882 1.0882
1.1868 0.9383 0.9383 0.9865 0.9865 0.7625 0.7625 0.7880 0.7575 0.7575
0.3957 0.3957 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.27941350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26224945
PAW double counting = 18940.87434268 -18796.42474031
entropy T*S EENTRO = 0.04924068
eigenvalues EBANDS = -2134.32448233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47746716 eV
energy without entropy = -383.52670784 energy(sigma->0) = -383.49388072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1027669E-03 (-0.3939415E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1523061 magnetization
Broyden mixing:
rms(total) = 0.35635E-03 rms(broyden)= 0.35173E-03
rms(prec ) = 0.39566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
8.4006 5.3252 2.6501 2.6501 2.0786 2.0786 1.3399 1.3399 1.0893 1.0893
0.9925 0.9925 1.1112 1.1112 0.9499 0.9499 0.7680 0.7680 0.7708 0.7406
0.7406 0.3957 0.3957 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.28563162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26199837
PAW double counting = 18940.78672083 -18796.33710109
entropy T*S EENTRO = 0.04920684
eigenvalues EBANDS = -2134.31809942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47756993 eV
energy without entropy = -383.52677677 energy(sigma->0) = -383.49397221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1011612E-03 (-0.3687318E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1523245 magnetization
Broyden mixing:
rms(total) = 0.20217E-03 rms(broyden)= 0.20174E-03
rms(prec ) = 0.22754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6356
8.5327 5.7494 3.1761 2.4861 1.8722 1.8722 1.5081 1.5081 1.0638 1.0638
1.2130 1.0710 1.0710 0.9436 0.9436 0.9625 0.9625 0.7642 0.7642 0.7820
0.7461 0.7461 0.3957 0.3957 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.30096963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26201213
PAW double counting = 18940.61508959 -18796.16551238
entropy T*S EENTRO = 0.04921967
eigenvalues EBANDS = -2134.30284662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47767109 eV
energy without entropy = -383.52689076 energy(sigma->0) = -383.49407765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4721285E-04 (-0.2327448E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1523119 magnetization
Broyden mixing:
rms(total) = 0.50253E-03 rms(broyden)= 0.50141E-03
rms(prec ) = 0.54890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
8.5525 5.8310 3.1934 2.4189 1.8013 1.8013 1.9289 1.9289 1.0877 1.0877
1.1333 0.9744 0.9744 1.0556 1.0556 0.9942 0.9942 0.2968 0.3957 0.3957
0.7659 0.7659 0.7275 0.7275 0.7631 0.7631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.31340331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26218722
PAW double counting = 18940.45095993 -18796.00142016
entropy T*S EENTRO = 0.04919734
eigenvalues EBANDS = -2134.29057548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47771830 eV
energy without entropy = -383.52691565 energy(sigma->0) = -383.49411742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1154877E-04 (-0.7670855E-07)
number of electron 184.0000023 magnetization
augmentation part 6.1523071 magnetization
Broyden mixing:
rms(total) = 0.27943E-03 rms(broyden)= 0.27929E-03
rms(prec ) = 0.30479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6770
8.6556 6.0686 3.6197 2.5219 2.2688 2.2688 2.2343 1.4355 1.4355 1.2412
1.0667 1.0667 0.9961 0.9961 0.2968 0.3957 0.3957 1.0254 0.8678 0.8678
0.7858 0.7858 0.7482 0.7482 0.8328 0.8328 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.31922320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26233429
PAW double counting = 18940.50881464 -18796.05928398
entropy T*S EENTRO = 0.04920816
eigenvalues EBANDS = -2134.28491592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47772985 eV
energy without entropy = -383.52693801 energy(sigma->0) = -383.49413257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2715010E-04 (-0.1180931E-06)
number of electron 184.0000023 magnetization
augmentation part 6.1523046 magnetization
Broyden mixing:
rms(total) = 0.18238E-03 rms(broyden)= 0.18084E-03
rms(prec ) = 0.19281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
8.7432 6.3396 3.8876 2.4763 2.4763 1.9206 1.9206 1.4449 1.4449 1.1726
1.1726 1.0387 1.0387 1.1300 1.1300 0.9161 0.9161 0.2968 0.3957 0.3957
0.7715 0.7715 0.9371 0.7355 0.7355 0.7808 0.7808 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.32653835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26235816
PAW double counting = 18940.45806879 -18796.00854014
entropy T*S EENTRO = 0.04922112
eigenvalues EBANDS = -2134.27766274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47775700 eV
energy without entropy = -383.52697812 energy(sigma->0) = -383.49416404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4661535E-05 (-0.3544282E-07)
number of electron 184.0000023 magnetization
augmentation part 6.1523046 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13986.12363056
-Hartree energ DENC = -20342.32631601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26227960
PAW double counting = 18940.46040612 -18796.01086662
entropy T*S EENTRO = 0.04921818
eigenvalues EBANDS = -2134.27781910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47776166 eV
energy without entropy = -383.52697985 energy(sigma->0) = -383.49416772
--------------------------------------------------------------------------------------------------------
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 -57.5908 2 -57.3977 3 -57.9736 4 -57.6492 5 -57.5841
6 -58.0243 7 -93.0678 8 -93.5189 9 -93.0511 10 -92.7888
11 -92.7763 12 -93.1891 13 -93.5786 14 -93.1457 15 -92.7813
16 -92.8821 17 -79.3646 18 -79.7128 19 -80.4272 20 -80.2563
21 -79.5053 22 -79.8364 23 -80.4863 24 -80.2851 25 -71.9858
26 -72.2209 27 -72.2753 28 -71.9639 29 -72.2045 30 -72.2963
31 -41.7207 32 -41.6288 33 -43.4378 34 -41.2026 35 -41.1550
36 -41.2628 37 -41.7670 38 -41.7983 39 -41.7311 40 -44.7299
41 -44.6850 42 -39.7902 43 -39.7965 44 -39.7207 45 -39.8201
46 -39.6875 47 -39.8270 48 -42.9343 49 -42.9065 50 -42.9058
51 -43.0234 52 -41.7798 53 -41.6880 54 -43.5324 55 -41.3962
56 -41.3411 57 -41.4690 58 -41.8080 59 -41.8422 60 -41.7903
61 -44.7883 62 -44.7743 63 -39.8595 64 -39.8345 65 -39.7963
66 -39.7333 67 -39.8222 68 -39.8384 69 -43.0317 70 -43.1220
71 -43.0348 72 -42.9520
E-fermi : -5.2044 XC(G=0): -1.0368 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0479 2.00000
2 -25.0026 2.00000
3 -24.5078 2.00000
4 -24.4546 2.00000
5 -24.1651 2.00000
6 -24.0534 2.00000
7 -23.6594 2.00000
8 -23.5273 2.00000
9 -20.5326 2.00000
10 -20.5311 2.00000
11 -20.3571 2.00000
12 -20.3353 2.00000
13 -19.6135 2.00000
14 -19.5498 2.00000
15 -17.2956 2.00000
16 -17.2306 2.00000
17 -16.8118 2.00000
18 -16.7034 2.00000
19 -16.4143 2.00000
20 -16.2741 2.00000
21 -13.7200 2.00000
22 -13.5950 2.00000
23 -13.3784 2.00000
24 -13.2481 2.00000
25 -12.8208 2.00000
26 -12.7764 2.00000
27 -12.5573 2.00000
28 -12.5103 2.00000
29 -12.2736 2.00000
30 -12.1707 2.00000
31 -11.7104 2.00000
32 -11.6486 2.00000
33 -11.4835 2.00000
34 -11.3930 2.00000
35 -11.3313 2.00000
36 -11.2766 2.00000
37 -10.5654 2.00000
38 -10.5339 2.00000
39 -10.2384 2.00000
40 -10.1916 2.00000
41 -10.0021 2.00000
42 -9.9340 2.00000
43 -9.8548 2.00000
44 -9.7929 2.00000
45 -9.6642 2.00000
46 -9.6310 2.00000
47 -9.5559 2.00000
48 -9.5052 2.00000
49 -9.4635 2.00000
50 -9.3893 2.00000
51 -9.2928 2.00000
52 -9.1764 2.00000
53 -9.1442 2.00000
54 -9.0919 2.00000
55 -9.0717 2.00000
56 -8.9474 2.00000
57 -8.7971 2.00000
58 -8.7269 2.00000
59 -8.6480 2.00000
60 -8.6355 2.00000
61 -8.4894 2.00000
62 -8.4438 2.00000
63 -8.2406 2.00000
64 -8.1917 2.00000
65 -8.1141 2.00000
66 -8.0878 2.00000
67 -7.9415 2.00000
68 -7.9314 2.00000
69 -7.8394 2.00000
70 -7.8023 2.00000
71 -7.5520 2.00000
72 -7.4803 2.00000
73 -7.4334 2.00000
74 -7.3524 2.00000
75 -7.1971 2.00000
76 -7.0955 2.00000
77 -7.0636 2.00000
78 -7.0164 2.00000
79 -6.8736 2.00000
80 -6.8543 2.00000
81 -6.7692 2.00000
82 -6.7357 2.00000
83 -6.6977 2.00000
84 -6.5694 2.00000
85 -6.1085 2.00000
86 -6.0566 2.00000
87 -5.9587 2.00000
88 -5.9062 2.00001
89 -5.4133 2.05828
90 -5.3881 2.02888
91 -5.3758 2.00632
92 -5.3407 1.90651
93 -0.8273 -0.00000
94 -0.7701 -0.00000
95 -0.3759 -0.00000
96 -0.3368 -0.00000
97 -0.2019 -0.00000
98 -0.1057 -0.00000
99 -0.0598 -0.00000
100 -0.0412 -0.00000
101 0.1465 0.00000
102 0.2422 0.00000
103 0.2875 0.00000
104 0.3307 0.00000
105 0.3761 0.00000
106 0.4087 0.00000
107 0.5087 0.00000
108 0.5220 0.00000
109 0.5468 0.00000
110 0.6027 0.00000
111 0.6323 0.00000
112 0.6589 0.00000
113 0.6732 0.00000
114 0.6990 0.00000
115 0.7500 0.00000
116 0.7660 0.00000
117 0.8057 0.00000
118 0.8119 0.00000
119 0.8320 0.00000
120 0.8421 0.00000
121 0.9077 0.00000
122 0.9223 0.00000
123 0.9254 0.00000
124 1.0433 0.00000
125 1.0516 0.00000
126 1.0803 0.00000
127 1.0942 0.00000
128 1.1127 0.00000
129 1.1497 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.317 0.002 -0.003 8.447 -0.003 0.005
0.003 0.004 0.002 -4.314 0.001 -0.003 8.442 -0.001
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.001 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.001 0.005 -18.654 0.003
0.003 0.004 0.005 -0.001 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.266 -3.081 0.096 0.202 -0.031 0.014 0.031 -0.005
-3.081 1.334 -0.072 -0.160 0.030 -0.008 -0.018 0.003
0.096 -0.072 1.593 -0.001 -0.005 0.138 -0.003 0.006
0.202 -0.160 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.031 0.030 -0.005 0.002 1.601 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.002 0.125 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 5030.54993 3715.84211 5239.71892 606.17421 -441.62157 1356.46247
Hartree 7025.69622 5840.04145 7476.57888 510.15068 -372.87117 1318.02588
E(xc) -723.94422 -724.15333 -723.97141 0.29669 -0.30473 -0.08655
Local -14048.48572-11543.58853-14683.74184 -1108.92001 793.19358 -2677.33599
n-local -65.75444 -63.00873 -64.87983 -0.51233 -0.02694 -2.12125
augment 11.01990 10.20324 10.08230 -0.31929 1.44948 0.02517
Kinetic 2747.49236 2741.69879 2722.22351 -7.02883 20.54349 4.71125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6632172 -10.2022498 -11.2267374 -0.1588750 0.3621397 -0.3190146
in kB -1.8982628 -1.8162015 -1.9985805 -0.0282829 0.0644680 -0.0567909
external PRESSURE = -1.9043482 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
-----------------------------------------------------------------------------------------------
0.938E+02 -.326E+02 -.106E+03 -.928E+02 0.313E+02 0.103E+03 -.971E+00 0.128E+01 0.334E+01 0.144E-03 0.360E-05 0.787E-04
0.538E+02 0.182E+03 0.259E+02 -.535E+02 -.179E+03 -.256E+02 -.360E+00 -.317E+01 -.311E+00 0.178E-03 0.199E-04 -.459E-05
0.151E+03 0.112E+03 0.244E+02 -.149E+03 -.110E+03 -.241E+02 -.167E+01 -.250E+01 -.269E+00 0.874E-04 0.211E-04 0.234E-04
-.126E+03 -.287E+02 -.104E+03 0.123E+03 0.288E+02 0.101E+03 0.272E+01 -.809E-01 0.263E+01 -.161E-03 -.722E-04 -.737E-04
0.826E+02 -.545E+02 -.917E+02 -.796E+02 0.540E+02 0.906E+02 -.295E+01 0.471E+00 0.104E+01 -.313E-03 -.549E-05 -.236E-03
0.548E+02 -.148E+03 -.636E+02 -.526E+02 0.146E+03 0.624E+02 -.225E+01 0.165E+01 0.119E+01 -.110E-03 -.283E-03 0.345E-04
0.800E+02 0.523E+02 -.423E+01 -.823E+02 -.543E+02 0.249E+01 0.239E+01 0.194E+01 0.165E+01 0.395E-03 0.107E-03 0.144E-03
0.113E+03 0.228E+02 -.213E+02 -.113E+03 -.256E+02 0.229E+02 0.131E+00 0.278E+01 -.158E+01 0.210E-03 -.122E-03 0.455E-04
-.278E+02 -.160E+03 0.249E+02 0.295E+02 0.163E+03 -.262E+02 -.173E+01 -.267E+01 0.129E+01 0.387E-03 -.637E-04 -.945E-04
-.566E+02 0.961E+02 0.760E+02 0.581E+02 -.971E+02 -.767E+02 -.153E+01 0.105E+01 0.836E+00 0.477E-03 0.123E-02 0.639E-04
0.101E+02 0.160E+03 -.755E+02 -.105E+02 -.163E+03 0.767E+02 0.331E+00 0.231E+01 -.129E+01 0.426E-03 0.821E-04 -.552E-03
-.281E+02 -.480E+02 -.475E+02 0.265E+02 0.509E+02 0.480E+02 0.164E+01 -.278E+01 -.561E+00 -.150E-03 -.170E-03 -.143E-04
-.380E+02 -.873E+02 -.567E+02 0.360E+02 0.868E+02 0.593E+02 0.199E+01 0.512E+00 -.265E+01 -.213E-03 -.258E-03 -.141E-04
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0.558E+02 0.962E+02 0.858E+02 -.577E+02 -.967E+02 -.876E+02 0.163E+01 0.565E+00 0.158E+01 -.776E-03 0.774E-03 0.137E-03
0.809E+02 0.108E+03 -.101E+03 -.823E+02 -.109E+03 0.103E+03 0.181E+01 0.390E+00 -.110E+01 -.519E-04 0.262E-03 0.305E-03
-.895E+02 -.595E+02 0.261E+03 0.125E+03 0.549E+02 -.272E+03 -.354E+02 0.464E+01 0.106E+02 0.422E-03 -.777E-04 0.681E-04
0.682E+02 -.555E+02 -.100E+03 -.748E+02 0.522E+02 0.117E+03 0.650E+01 0.337E+01 -.170E+02 0.368E-03 0.369E-04 -.391E-04
0.604E+02 -.109E+03 0.244E+03 -.267E+02 0.997E+02 -.243E+03 -.338E+02 0.961E+01 -.948E+00 0.149E-03 -.167E-03 0.113E-03
0.228E+03 -.229E+03 -.543E+02 -.212E+03 0.262E+03 0.466E+02 -.160E+02 -.334E+02 0.770E+01 0.171E-03 -.363E-03 0.134E-03
-.182E+02 0.227E+02 0.288E+03 0.149E+01 -.508E+02 -.306E+03 0.167E+02 0.281E+02 0.181E+02 -.381E-03 -.367E-04 0.273E-05
-.200E+03 0.453E+02 -.819E+02 0.206E+03 -.433E+02 0.964E+02 -.617E+01 -.202E+01 -.144E+02 -.144E-03 0.408E-03 0.599E-04
-.809E+02 -.116E+03 0.249E+03 0.701E+02 0.831E+02 -.255E+03 0.108E+02 0.327E+02 0.553E+01 -.178E-03 -.313E-03 0.892E-04
-.304E+03 -.172E+03 -.256E+02 0.330E+03 0.159E+03 0.120E+01 -.259E+02 0.133E+02 0.242E+02 -.468E-03 -.397E-03 -.356E-05
-.135E+02 0.469E+02 -.827E+01 0.133E+02 -.483E+02 0.893E+01 0.934E-01 0.135E+01 -.603E+00 0.101E-02 0.570E-03 -.441E-03
0.926E+02 0.430E+02 -.201E+03 -.915E+02 -.589E+02 0.205E+03 -.101E+01 0.159E+02 -.369E+01 0.269E-03 0.166E-03 -.353E-03
-.673E+01 -.119E+03 0.648E+02 -.675E+01 0.119E+03 -.698E+02 0.136E+02 0.352E+00 0.483E+01 -.819E-03 0.225E-03 -.377E-03
-.341E+02 0.125E+03 0.656E+00 0.334E+02 -.126E+03 -.475E+00 0.653E+00 0.764E+00 -.798E-01 -.244E-03 0.766E-03 0.341E-03
-.636E+02 0.775E+02 -.205E+03 0.504E+02 -.826E+02 0.209E+03 0.121E+02 0.506E+01 -.433E+01 -.228E-03 0.163E-03 0.145E-03
-.675E+02 0.182E+03 0.101E+03 0.532E+02 -.184E+03 -.107E+03 0.144E+02 0.150E+01 0.657E+01 0.275E-03 0.216E-03 0.209E-03
0.429E+02 0.277E+02 -.719E+02 -.446E+02 -.304E+02 0.762E+02 0.162E+01 0.272E+01 -.421E+01 0.182E-04 0.967E-05 0.207E-04
0.759E+01 -.740E+02 -.422E+02 -.645E+01 0.789E+02 0.439E+02 -.118E+01 -.486E+01 -.175E+01 0.351E-04 -.156E-04 0.223E-04
0.437E+02 -.491E+02 0.775E+02 -.498E+02 0.526E+02 -.815E+02 0.604E+01 -.360E+01 0.398E+01 0.862E-04 -.331E-04 0.202E-04
0.257E+02 0.635E+02 -.493E+02 -.265E+02 -.659E+02 0.542E+02 0.730E+00 0.238E+01 -.479E+01 0.383E-04 0.632E-05 -.446E-05
-.371E+02 0.602E+02 0.333E+02 0.417E+02 -.621E+02 -.353E+02 -.465E+01 0.194E+01 0.195E+01 0.414E-04 0.101E-04 0.472E-05
0.487E+02 0.580E+02 0.412E+02 -.525E+02 -.597E+02 -.445E+02 0.386E+01 0.169E+01 0.329E+01 0.336E-04 -.326E-05 -.685E-05
0.709E+02 0.140E+02 0.470E+02 -.747E+02 -.134E+02 -.507E+02 0.385E+01 -.596E+00 0.368E+01 -.424E-04 0.128E-04 -.562E-04
0.560E+02 0.404E+02 -.474E+02 -.583E+02 -.421E+02 0.519E+02 0.229E+01 0.177E+01 -.450E+01 -.207E-04 -.157E-04 0.851E-04
0.226E+01 0.677E+02 0.275E+02 0.965E+00 -.716E+02 -.293E+02 -.325E+01 0.393E+01 0.174E+01 0.697E-04 -.510E-04 -.257E-04
0.635E+02 -.614E+02 0.920E+02 -.680E+02 0.654E+02 -.975E+02 0.455E+01 -.410E+01 0.552E+01 -.296E-05 0.117E-05 -.406E-04
0.112E+03 0.725E+00 -.444E+02 -.120E+03 -.261E+01 0.476E+02 0.735E+01 0.190E+01 -.328E+01 -.138E-03 -.718E-04 0.983E-04
-.132E+02 -.348E+02 0.483E+02 0.143E+02 0.357E+02 -.513E+02 -.104E+01 -.882E+00 0.289E+01 0.139E-03 -.176E-04 0.781E-04
0.716E+01 -.626E+02 -.271E+02 -.725E+01 0.652E+02 0.292E+02 0.691E-01 -.248E+01 -.192E+01 0.112E-03 -.395E-04 -.515E-04
-.156E+02 0.412E+02 -.842E+01 0.171E+02 -.434E+02 0.101E+02 -.150E+01 0.215E+01 -.161E+01 -.808E-04 0.213E-03 -.101E-03
-.800E+01 0.229E+02 0.557E+02 0.811E+01 -.237E+02 -.588E+02 -.126E+00 0.746E+00 0.302E+01 0.372E-04 0.172E-03 0.162E-03
0.250E+02 0.597E+02 -.122E+01 -.269E+02 -.617E+02 -.441E-01 0.194E+01 0.204E+01 0.126E+01 0.417E-04 0.860E-05 -.674E-04
-.179E+02 0.436E+02 -.310E+02 0.204E+02 -.451E+02 0.322E+02 -.247E+01 0.149E+01 -.122E+01 0.690E-04 0.472E-04 -.878E-04
0.854E+02 -.192E+02 -.251E+02 -.922E+02 0.214E+02 0.239E+02 0.675E+01 -.227E+01 0.121E+01 -.202E-03 0.107E-03 -.843E-04
-.183E+02 -.444E+02 -.776E+02 0.216E+02 0.486E+02 0.822E+02 -.327E+01 -.430E+01 -.464E+01 0.159E-03 0.185E-03 0.111E-03
-.443E+02 -.386E+02 0.668E+02 0.491E+02 0.407E+02 -.716E+02 -.486E+01 -.218E+01 0.478E+01 -.593E-03 -.226E-03 0.485E-03
-.310E+01 -.554E+02 -.593E+02 0.416E+01 0.588E+02 0.658E+02 -.108E+01 -.337E+01 -.636E+01 -.174E-03 -.354E-03 -.717E-03
-.203E+02 -.101E+02 -.856E+02 0.198E+02 0.102E+02 0.909E+02 0.531E+00 -.789E-01 -.524E+01 -.417E-04 -.635E-05 -.102E-05
-.934E+02 0.156E+02 -.734E+01 0.983E+02 -.174E+02 0.647E+01 -.492E+01 0.174E+01 0.863E+00 -.496E-04 -.123E-04 -.155E-04
-.371E+02 -.612E+02 0.751E+02 0.402E+02 0.679E+02 -.780E+02 -.314E+01 -.674E+01 0.297E+01 -.543E-04 -.266E-04 -.122E-04
0.160E+02 -.436E+01 -.807E+02 -.161E+02 0.344E+01 0.860E+02 0.138E+00 0.910E+00 -.530E+01 -.506E-04 0.217E-04 -.668E-04
0.441E+02 0.260E+02 0.630E+01 -.474E+02 -.298E+02 -.864E+01 0.316E+01 0.372E+01 0.236E+01 -.111E-03 0.636E-04 -.817E-04
0.420E+02 -.637E+02 -.904E+01 -.442E+02 0.685E+02 0.815E+01 0.220E+01 -.477E+01 0.890E+00 -.601E-04 -.782E-04 -.459E-04
0.113E+02 -.815E+02 0.142E+02 -.115E+02 0.864E+02 -.164E+02 0.167E+00 -.490E+01 0.217E+01 -.259E-04 -.563E-05 -.137E-04
0.450E+01 -.352E+02 -.733E+02 -.427E+01 0.357E+02 0.786E+02 -.217E+00 -.569E+00 -.531E+01 -.229E-04 -.418E-04 0.951E-04
0.624E+02 -.143E+02 -.476E+00 -.671E+02 0.119E+02 -.621E+00 0.475E+01 0.231E+01 0.110E+01 -.872E-04 -.932E-04 -.119E-04
-.356E+02 -.881E+02 0.868E+02 0.377E+02 0.943E+02 -.918E+02 -.208E+01 -.621E+01 0.503E+01 -.119E-04 -.133E-04 -.530E-04
-.374E+02 -.896E+02 -.723E+02 0.378E+02 0.957E+02 0.783E+02 -.390E+00 -.604E+01 -.586E+01 -.356E-04 0.552E-04 0.119E-03
-.457E+02 0.148E+02 0.511E+02 0.464E+02 -.150E+02 -.539E+02 -.692E+00 0.156E+00 0.295E+01 0.176E-04 0.127E-03 -.121E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.836E+00 -.171E+01 0.591E-05 0.637E-04 0.258E-04
0.381E+02 0.426E+02 -.420E+00 -.407E+02 -.439E+02 0.140E+01 0.264E+01 0.129E+01 -.967E+00 -.193E-03 0.743E-04 0.306E-04
0.766E+01 0.609E+00 0.516E+02 -.818E+01 0.113E+01 -.540E+02 0.559E+00 -.177E+01 0.245E+01 -.143E-03 0.187E-03 -.520E-04
0.384E+02 -.284E+01 -.275E+02 -.408E+02 0.483E+01 0.277E+02 0.233E+01 -.200E+01 -.292E+00 -.394E-04 0.736E-04 0.621E-05
0.184E+02 0.565E+02 -.251E+02 -.195E+02 -.593E+02 0.255E+02 0.104E+01 0.285E+01 -.451E+00 -.252E-04 0.365E-04 0.465E-04
-.252E+02 -.588E+02 -.558E+02 0.264E+02 0.662E+02 0.577E+02 -.109E+01 -.710E+01 -.180E+01 -.321E-04 -.228E-04 -.568E-05
-.752E+02 0.582E+02 -.466E+02 0.816E+02 -.630E+02 0.485E+02 -.589E+01 0.445E+01 -.175E+01 -.606E-04 0.705E-04 0.150E-05
-.703E+02 0.112E+02 0.643E+02 0.756E+02 -.965E+01 -.692E+02 -.523E+01 -.156E+01 0.475E+01 0.309E-03 0.127E-03 -.256E-03
-.342E+02 0.826E+02 -.325E+02 0.360E+02 -.877E+02 0.365E+02 -.189E+01 0.526E+01 -.419E+01 0.116E-03 -.275E-03 0.261E-03
-----------------------------------------------------------------------------------------------
0.389E+02 -.611E+02 -.353E+02 0.533E-12 -.711E-13 -.171E-12 -.389E+02 0.610E+02 0.354E+02 -.225E-03 0.367E-02 -.269E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15410 10.58249 4.64271 0.062923 -0.043691 0.008130
7.70898 7.97122 3.92556 -0.008795 -0.060703 0.009299
3.80129 9.14833 3.16940 0.000398 0.014974 0.002700
19.65807 12.74809 7.53687 0.033519 0.032093 0.020918
16.76702 11.58781 7.59248 -0.009998 -0.008186 -0.029070
18.15209 15.49281 7.54433 -0.011594 -0.015388 -0.027184
7.76866 9.83391 4.02713 0.091417 -0.050862 -0.088284
4.74884 10.74225 3.43343 0.028247 -0.037605 0.031528
10.52187 10.82620 5.16883 -0.047214 -0.153231 -0.020563
13.18670 9.51616 5.15927 0.034045 0.085733 0.098204
10.95980 8.48079 7.03478 -0.091735 -0.029002 -0.078427
18.47163 11.46696 6.83662 0.017670 0.087603 -0.028120
19.57661 14.47986 6.86709 0.013322 0.083440 -0.032054
19.38441 8.41822 6.77832 0.124882 -0.040102 -0.156565
17.44575 6.38711 5.71224 -0.294354 0.135585 -0.216997
17.27202 7.29257 8.61595 0.408235 0.015785 0.595085
8.14105 10.46695 2.54535 0.069428 0.016825 0.013864
8.98291 10.23743 5.07745 -0.089063 0.030225 0.005226
5.47449 11.24886 2.01327 -0.055042 0.108247 -0.104133
3.69558 11.96253 3.85716 -0.086504 0.008464 0.016051
18.36641 11.63954 5.19239 0.010772 0.006833 0.034785
19.08074 9.97849 7.18993 -0.050987 -0.005837 0.027093
19.45119 14.25886 5.20890 0.001643 0.067524 -0.013535
21.00025 15.32169 7.08929 -0.010992 -0.173471 -0.136509
11.56651 9.57048 5.79257 -0.061526 -0.055497 0.057700
10.06619 9.21974 8.31306 0.157502 0.080677 0.086901
13.84659 11.10860 5.24883 0.146621 0.066826 -0.220312
18.02900 7.36795 7.03653 -0.003364 0.060541 0.100463
18.35806 7.68409 9.92669 -1.067246 -0.050913 -0.677233
18.45960 5.12648 5.12790 0.148129 -0.368234 0.255872
5.80767 10.00868 5.51841 -0.012649 0.024898 0.052722
6.39854 11.59884 4.99854 -0.040467 0.010959 0.020479
7.39374 10.89847 2.08358 -0.045723 -0.017743 0.015507
7.55134 7.49685 4.90438 -0.024455 0.019932 0.059050
8.65851 7.58313 3.52689 0.011277 0.030523 -0.028748
6.90651 7.63636 3.25140 -0.013066 -0.008023 -0.022963
3.01049 9.28160 2.41397 0.011189 -0.023424 0.021042
3.32979 8.79744 4.10137 -0.000346 -0.006208 -0.023356
4.47317 8.35071 2.81569 -0.026023 0.014105 0.009015
4.91765 11.72646 1.37513 0.056259 -0.049674 0.057395
2.84053 11.71000 4.24007 0.050521 0.018532 -0.027292
11.01344 11.22793 3.82902 0.049098 0.041001 -0.108358
10.48346 11.99586 6.08140 -0.015806 0.097978 0.091430
13.90598 8.47171 5.94677 0.034410 -0.055527 0.025953
13.24971 9.16651 3.71504 -0.020797 -0.029010 -0.106025
10.01952 7.49896 6.42213 0.005628 -0.015213 -0.006371
12.14310 7.78842 7.61524 0.009735 0.027032 0.023983
9.12231 9.55100 8.13585 -0.091202 -0.006201 -0.047213
10.53573 9.84735 8.96559 -0.014899 -0.056740 -0.035409
14.54717 11.41203 4.57280 -0.065666 -0.068068 -0.006617
14.00588 11.56902 6.13754 -0.024403 0.036442 0.193772
19.53869 12.77416 8.63276 0.009185 0.015612 0.037266
20.68463 12.38863 7.34616 0.003504 -0.030710 -0.011484
18.75887 12.47229 4.85228 -0.031482 -0.033536 0.041149
16.75054 11.40563 8.67732 0.058279 -0.011378 -0.015550
16.12578 10.83432 7.11258 -0.073544 -0.028594 0.012952
16.32108 12.57719 7.40600 0.005886 0.002280 -0.005269
18.12961 16.49869 7.09581 0.009279 -0.008677 0.024931
18.21173 15.60637 8.63919 0.018310 0.003583 -0.039824
17.18890 15.01164 7.31753 -0.009959 -0.008141 0.003718
19.69751 15.00513 4.63693 -0.018466 -0.058985 0.054550
21.01643 16.00838 7.76748 0.000433 0.140113 0.138826
19.72296 8.31511 5.31805 -0.000517 0.008032 0.115025
20.56158 8.01150 7.60045 -0.019857 -0.002607 -0.019601
16.18150 5.76719 6.20702 0.021079 -0.011063 0.016800
17.18990 7.25244 4.51982 0.032837 -0.035166 0.065674
16.15206 8.27036 8.74842 0.002051 -0.002838 -0.057049
16.77768 5.89543 8.81879 0.014366 0.070694 -0.048219
18.51691 8.65072 10.16355 0.120178 0.324565 0.122495
19.14240 7.10363 10.14803 0.580019 -0.358449 0.153639
19.20364 5.35032 4.47445 0.075526 0.015436 -0.075802
18.74727 4.36316 5.74936 -0.090060 0.215603 -0.207054
-----------------------------------------------------------------------------------
total drift: -0.043794 -0.016042 0.038368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4777616634 eV
energy without entropy= -383.5269798457 energy(sigma->0) = -383.49416772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.671 1.503 0.017 2.192
4 0.672 1.495 0.013 2.180
5 0.672 1.505 0.017 2.195
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.958
8 0.672 0.960 0.319 1.951
9 0.678 0.965 0.268 1.911
10 0.679 0.988 0.241 1.908
11 0.679 0.981 0.234 1.894
12 0.666 0.960 0.336 1.962
13 0.672 0.957 0.317 1.946
14 0.673 0.965 0.275 1.913
15 0.679 0.985 0.240 1.905
16 0.678 0.970 0.230 1.879
17 1.243 2.951 0.010 4.205
18 1.235 2.971 0.005 4.211
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.243 2.948 0.010 4.201
22 1.234 2.979 0.005 4.217
23 1.242 2.951 0.010 4.202
24 1.245 2.946 0.011 4.201
25 0.974 2.195 0.006 3.175
26 0.965 2.232 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.201 0.006 3.182
29 0.960 2.246 0.014 3.220
30 0.965 2.232 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.154
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.163 0.004 0.000 0.168
70 0.165 0.004 0.000 0.170
71 0.161 0.004 0.000 0.166
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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): 683.871
User time (sec): 613.051
System time (sec): 70.820
Elapsed time (sec): 685.654
Maximum memory used (kb): 1305380.
Average memory used (kb): N/A
Minor page faults: 367777
Major page faults: 0
Voluntary context switches: 12567