iterations/neb0_image03_iter22_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:54:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.374 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.593 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.337 0.577 0.609- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.408 0.644 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76
29 0.622 0.601 0.299- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.407 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.604- 15 1.49
66 0.625 0.542 0.659- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.426- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.352993980 0.550222910 0.422170910
0.365563390 0.441229960 0.568675010
0.457224920 0.534937590 0.411663530
0.589011930 0.332420170 0.309709760
0.525028770 0.374493380 0.463356150
0.512143430 0.232713270 0.268173830
0.333930590 0.517212400 0.533258020
0.408158980 0.592503440 0.417924050
0.228677720 0.500846340 0.555874900
0.173000010 0.417860540 0.679116080
0.224604350 0.352147290 0.523324670
0.584265660 0.365866460 0.426753680
0.573019050 0.243341930 0.291707330
0.650607970 0.485740080 0.460391510
0.641550340 0.594568910 0.597780830
0.611141260 0.620528140 0.408444640
0.337201480 0.577490720 0.608514950
0.281033220 0.495345230 0.525217770
0.409844360 0.636699240 0.513184500
0.408490390 0.643522960 0.330224590
0.612971890 0.316891220 0.494736080
0.606846890 0.441009250 0.431681970
0.588144830 0.204722110 0.386069100
0.602696650 0.206230620 0.211873490
0.209055960 0.422137830 0.587311780
0.225818190 0.364692670 0.409771000
0.125494450 0.466207130 0.672034000
0.635060330 0.566829970 0.487375980
0.622322400 0.601098020 0.298899770
0.694348250 0.614434500 0.634405060
0.352553530 0.509780480 0.372152960
0.328001630 0.587296310 0.400183740
0.360960080 0.609649920 0.595412840
0.362228120 0.400232690 0.520172420
0.352906070 0.423151110 0.633187750
0.401277650 0.452203540 0.576912770
0.489036320 0.562482330 0.411003970
0.455793120 0.504277230 0.350769100
0.458111600 0.500818120 0.469123250
0.435029330 0.666158610 0.523376970
0.436854520 0.652097020 0.301394690
0.222924480 0.546506450 0.633887950
0.203190640 0.527421370 0.478163230
0.160138520 0.346156000 0.687338310
0.196052430 0.442178010 0.760993380
0.270521580 0.330422290 0.548193410
0.191480080 0.298710220 0.543657710
0.252299280 0.388521450 0.381763560
0.197339350 0.375235820 0.375715380
0.125314450 0.513816380 0.695735760
0.102819250 0.460195480 0.622276330
0.569598160 0.364203020 0.263775090
0.624334050 0.337572530 0.290129770
0.611325050 0.269767850 0.477211690
0.505994590 0.407449840 0.418671040
0.523743510 0.396095040 0.530811810
0.508194970 0.325617310 0.465688930
0.502880880 0.179574340 0.263580140
0.502852700 0.256851300 0.204822070
0.491751220 0.255562080 0.320995640
0.591091390 0.156415990 0.383755010
0.589555990 0.202347130 0.153062930
0.672640960 0.457088230 0.541028190
0.682303250 0.485448240 0.383658780
0.614046810 0.656581090 0.604221900
0.625192960 0.541572730 0.659205590
0.561355790 0.619886950 0.416010080
0.628170090 0.689400870 0.426276170
0.605829540 0.562968100 0.268667140
0.653821530 0.604840430 0.274530060
0.715746160 0.577144140 0.651953400
0.711318710 0.653484000 0.606990390
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)
0.35299398 0.55022291 0.42217091
0.36556339 0.44122996 0.56867501
0.45722492 0.53493759 0.41166353
0.58901193 0.33242017 0.30970976
0.52502877 0.37449338 0.46335615
0.51214343 0.23271327 0.26817383
0.33393059 0.51721240 0.53325802
0.40815898 0.59250344 0.41792405
0.22867772 0.50084634 0.55587490
0.17300001 0.41786054 0.67911608
0.22460435 0.35214729 0.52332467
0.58426566 0.36586646 0.42675368
0.57301905 0.24334193 0.29170733
0.65060797 0.48574008 0.46039151
0.64155034 0.59456891 0.59778083
0.61114126 0.62052814 0.40844464
0.33720148 0.57749072 0.60851495
0.28103322 0.49534523 0.52521777
0.40984436 0.63669924 0.51318450
0.40849039 0.64352296 0.33022459
0.61297189 0.31689122 0.49473608
0.60684689 0.44100925 0.43168197
0.58814483 0.20472211 0.38606910
0.60269665 0.20623062 0.21187349
0.20905596 0.42213783 0.58731178
0.22581819 0.36469267 0.40977100
0.12549445 0.46620713 0.67203400
0.63506033 0.56682997 0.48737598
0.62232240 0.60109802 0.29889977
0.69434825 0.61443450 0.63440506
0.35255353 0.50978048 0.37215296
0.32800163 0.58729631 0.40018374
0.36096008 0.60964992 0.59541284
0.36222812 0.40023269 0.52017242
0.35290607 0.42315111 0.63318775
0.40127765 0.45220354 0.57691277
0.48903632 0.56248233 0.41100397
0.45579312 0.50427723 0.35076910
0.45811160 0.50081812 0.46912325
0.43502933 0.66615861 0.52337697
0.43685452 0.65209702 0.30139469
0.22292448 0.54650645 0.63388795
0.20319064 0.52742137 0.47816323
0.16013852 0.34615600 0.68733831
0.19605243 0.44217801 0.76099338
0.27052158 0.33042229 0.54819341
0.19148008 0.29871022 0.54365771
0.25229928 0.38852145 0.38176356
0.19733935 0.37523582 0.37571538
0.12531445 0.51381638 0.69573576
0.10281925 0.46019548 0.62227633
0.56959816 0.36420302 0.26377509
0.62433405 0.33757253 0.29012977
0.61132505 0.26976785 0.47721169
0.50599459 0.40744984 0.41867104
0.52374351 0.39609504 0.53081181
0.50819497 0.32561731 0.46568893
0.50288088 0.17957434 0.26358014
0.50285270 0.25685130 0.20482207
0.49175122 0.25556208 0.32099564
0.59109139 0.15641599 0.38375501
0.58955599 0.20234713 0.15306293
0.67264096 0.45708823 0.54102819
0.68230325 0.48544824 0.38365878
0.61404681 0.65658109 0.60422190
0.62519296 0.54157273 0.65920559
0.56135579 0.61988695 0.41601008
0.62817009 0.68940087 0.42627617
0.60582954 0.56296810 0.26866714
0.65382153 0.60484043 0.27453006
0.71574616 0.57714414 0.65195340
0.71131871 0.65348400 0.60699039
position of ions in cartesian coordinates (Angst):
10.58981940 11.00445820 6.33256365
10.96690170 8.82459920 8.53012515
13.71674760 10.69875180 6.17495295
17.67035790 6.64840340 4.64564640
15.75086310 7.48986760 6.95034225
15.36430290 4.65426540 4.02260745
10.01791770 10.34424800 7.99887030
12.24476940 11.85006880 6.26886075
6.86033160 10.01692680 8.33812350
5.19000030 8.35721080 10.18674120
6.73813050 7.04294580 7.84987005
17.52796980 7.31732920 6.40130520
17.19057150 4.86683860 4.37560995
19.51823910 9.71480160 6.90587265
19.24651020 11.89137820 8.96671245
18.33423780 12.41056280 6.12666960
10.11604440 11.54981440 9.12772425
8.43099660 9.90690460 7.87826655
12.29533080 12.73398480 7.69776750
12.25471170 12.87045920 4.95336885
18.38915670 6.33782440 7.42104120
18.20540670 8.82018500 6.47522955
17.64434490 4.09444220 5.79103650
18.08089950 4.12461240 3.17810235
6.27167880 8.44275660 8.80967670
6.77454570 7.29385340 6.14656500
3.76483350 9.32414260 10.08051000
19.05180990 11.33659940 7.31063970
18.66967200 12.02196040 4.48349655
20.83044750 12.28869000 9.51607590
10.57660590 10.19560960 5.58229440
9.84004890 11.74592620 6.00275610
10.82880240 12.19299840 8.93119260
10.86684360 8.00465380 7.80258630
10.58718210 8.46302220 9.49781625
12.03832950 9.04407080 8.65369155
14.67108960 11.24964660 6.16505955
13.67379360 10.08554460 5.26153650
13.74334800 10.01636240 7.03684875
13.05087990 13.32317220 7.85065455
13.10563560 13.04194040 4.52092035
6.68773440 10.93012900 9.50831925
6.09571920 10.54842740 7.17244845
4.80415560 6.92312000 10.31007465
5.88157290 8.84356020 11.41490070
8.11564740 6.60844580 8.22290115
5.74440240 5.97420440 8.15486565
7.56897840 7.77042900 5.72645340
5.92018050 7.50471640 5.63573070
3.75943350 10.27632760 10.43603640
3.08457750 9.20390960 9.33414495
17.08794480 7.28406040 3.95662635
18.73002150 6.75145060 4.35194655
18.33975150 5.39535700 7.15817535
15.17983770 8.14899680 6.28006560
15.71230530 7.92190080 7.96217715
15.24584910 6.51234620 6.98533395
15.08642640 3.59148680 3.95370210
15.08558100 5.13702600 3.07233105
14.75253660 5.11124160 4.81493460
17.73274170 3.12831980 5.75632515
17.68667970 4.04694260 2.29594395
20.17922880 9.14176460 8.11542285
20.46909750 9.70896480 5.75488170
18.42140430 13.13162180 9.06332850
18.75578880 10.83145460 9.88808385
16.84067370 12.39773900 6.24015120
18.84510270 13.78801740 6.39414255
18.17488620 11.25936200 4.03000710
19.61464590 12.09680860 4.11795090
21.47238480 11.54288280 9.77930100
21.33956130 13.06968000 9.10485585
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2397
Maximum index for augmentation-charges 4256 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618546E+04 (-0.4227605E+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 = 14651.09451942
-Hartree energ DENC = -20169.33440658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69309066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02720441
eigenvalues EBANDS = -932.72958820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.54636308 eV
energy without entropy = 1618.57356749 energy(sigma->0) = 1618.55543121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320875E+04 (-0.1243657E+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 = 14651.09451942
-Hartree energ DENC = -20169.33440658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69309066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066445
eigenvalues EBANDS = -2253.68288989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.67093024 eV
energy without entropy = 297.62026579 energy(sigma->0) = 297.65404209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6603993E+03 (-0.6572656E+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 = 14651.09451942
-Hartree energ DENC = -20169.33440658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69309066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02278018
eigenvalues EBANDS = -2914.05427745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.72834159 eV
energy without entropy = -362.75112177 energy(sigma->0) = -362.73593498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7093019E+02 (-0.7067259E+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 = 14651.09451942
-Hartree energ DENC = -20169.33440658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69309066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03023602
eigenvalues EBANDS = -2984.99192444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65853273 eV
energy without entropy = -433.68876876 energy(sigma->0) = -433.66861141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1509271E+01 (-0.1507126E+01)
number of electron 183.9999963 magnetization
augmentation part 8.2960624 magnetization
Broyden mixing:
rms(total) = 0.42671E+01 rms(broyden)= 0.42646E+01
rms(prec ) = 0.44274E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20169.33440658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69309066
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041117
eigenvalues EBANDS = -2986.50137071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16780386 eV
energy without entropy = -435.19821503 energy(sigma->0) = -435.17794092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606288E+02 (-0.1507393E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3957249 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20596.21669890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04514285
PAW double counting = 10128.55754627 -9983.07892122
entropy T*S EENTRO = 0.04344216
eigenvalues EBANDS = -2533.79165573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10491955 eV
energy without entropy = -389.14836171 energy(sigma->0) = -389.11940027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3505522E+01 (-0.1241598E+01)
number of electron 183.9999962 magnetization
augmentation part 6.1021283 magnetization
Broyden mixing:
rms(total) = 0.10436E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20736.21593058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24906847
PAW double counting = 15033.65108954 -14888.88900019
entropy T*S EENTRO = 0.04557497
eigenvalues EBANDS = -2397.77642511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59939789 eV
energy without entropy = -385.64497286 energy(sigma->0) = -385.61458954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1435543E+01 (-0.2815478E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1982736 magnetization
Broyden mixing:
rms(total) = 0.43577E+00 rms(broyden)= 0.43568E+00
rms(prec ) = 0.45456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
2.2358 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20806.73831827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24234682
PAW double counting = 17257.30342397 -17112.75061321
entropy T*S EENTRO = 0.02818463
eigenvalues EBANDS = -2329.58510426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16385531 eV
energy without entropy = -384.19203994 energy(sigma->0) = -384.17325018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5537998E+00 (-0.1007155E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1710237 magnetization
Broyden mixing:
rms(total) = 0.11104E+00 rms(broyden)= 0.11089E+00
rms(prec ) = 0.13079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
2.3012 1.1295 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20885.48131385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33114136
PAW double counting = 18897.61809739 -18753.35932860
entropy T*S EENTRO = 0.01878327
eigenvalues EBANDS = -2254.07366007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61005549 eV
energy without entropy = -383.62883875 energy(sigma->0) = -383.61631658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8106312E-01 (-0.1608896E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1587241 magnetization
Broyden mixing:
rms(total) = 0.78033E-01 rms(broyden)= 0.77923E-01
rms(prec ) = 0.93853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
2.2406 1.3619 1.0222 1.0222 0.6869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20905.74735441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97298118
PAW double counting = 19023.30675227 -18879.02247451
entropy T*S EENTRO = 0.04165271
eigenvalues EBANDS = -2234.41677462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52899237 eV
energy without entropy = -383.57064508 energy(sigma->0) = -383.54287660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2267478E-01 (-0.3379479E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1560507 magnetization
Broyden mixing:
rms(total) = 0.55766E-01 rms(broyden)= 0.55710E-01
rms(prec ) = 0.71523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
2.1075 2.1075 1.1694 1.1694 0.9577 0.6172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20917.99045767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19912895
PAW double counting = 19005.51438768 -18861.17526197
entropy T*S EENTRO = 0.04400992
eigenvalues EBANDS = -2222.43434950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50631759 eV
energy without entropy = -383.55032751 energy(sigma->0) = -383.52098756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1396858E-01 (-0.1673795E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1557012 magnetization
Broyden mixing:
rms(total) = 0.46967E-01 rms(broyden)= 0.46849E-01
rms(prec ) = 0.57573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
2.2341 2.2341 1.1834 1.1834 1.0114 0.7780 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20938.99831619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59381095
PAW double counting = 18989.60821157 -18845.19527922
entropy T*S EENTRO = 0.03930983
eigenvalues EBANDS = -2201.87631097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49234901 eV
energy without entropy = -383.53165884 energy(sigma->0) = -383.50545228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7383098E-02 (-0.9438134E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1535117 magnetization
Broyden mixing:
rms(total) = 0.43940E-01 rms(broyden)= 0.43917E-01
rms(prec ) = 0.53373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
2.5025 2.5025 1.1246 1.1246 0.8881 0.8881 0.9086 0.6459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20947.96578453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76747393
PAW double counting = 18993.03450920 -18848.60854925
entropy T*S EENTRO = 0.04372936
eigenvalues EBANDS = -2193.09256963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48496591 eV
energy without entropy = -383.52869526 energy(sigma->0) = -383.49954236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.5664080E-05 (-0.3850226E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1505878 magnetization
Broyden mixing:
rms(total) = 0.41673E-01 rms(broyden)= 0.41426E-01
rms(prec ) = 0.48689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.9001 2.6568 1.0365 1.0365 1.1022 1.1022 0.9273 0.5537 0.5537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20959.22424924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92636245
PAW double counting = 18970.75630617 -18826.30664723
entropy T*S EENTRO = 0.04206660
eigenvalues EBANDS = -2182.01503533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48497157 eV
energy without entropy = -383.52703817 energy(sigma->0) = -383.49899377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2529596E-02 (-0.7842425E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1506802 magnetization
Broyden mixing:
rms(total) = 0.17133E-01 rms(broyden)= 0.16952E-01
rms(prec ) = 0.23091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
3.0071 2.5458 1.0667 1.0667 1.1440 1.1440 1.0597 0.7034 0.5138 0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20966.38302208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01551931
PAW double counting = 18953.92627000 -18809.46073658
entropy T*S EENTRO = 0.04285075
eigenvalues EBANDS = -2174.96460759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48750117 eV
energy without entropy = -383.53035192 energy(sigma->0) = -383.50178475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6617437E-02 (-0.3136148E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1497478 magnetization
Broyden mixing:
rms(total) = 0.14916E-01 rms(broyden)= 0.14870E-01
rms(prec ) = 0.19852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
3.2124 2.5124 1.3083 1.3083 1.0835 1.0835 1.0381 1.0381 0.5526 0.5221
0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20969.89598340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05406808
PAW double counting = 18955.35956943 -18810.89627794
entropy T*S EENTRO = 0.04209450
eigenvalues EBANDS = -2171.49381430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49411861 eV
energy without entropy = -383.53621311 energy(sigma->0) = -383.50815011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9734058E-02 (-0.7329336E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1492739 magnetization
Broyden mixing:
rms(total) = 0.17311E-01 rms(broyden)= 0.17267E-01
rms(prec ) = 0.20766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
4.0756 2.4951 1.7847 1.0686 1.0686 1.3052 1.0569 1.0569 0.9194 0.5073
0.5073 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20975.45090772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10008082
PAW double counting = 18949.46388288 -18804.99835113
entropy T*S EENTRO = 0.04154995
eigenvalues EBANDS = -2165.99633248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50385266 eV
energy without entropy = -383.54540261 energy(sigma->0) = -383.51770265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9506769E-02 (-0.9279222E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1492997 magnetization
Broyden mixing:
rms(total) = 0.12800E-01 rms(broyden)= 0.12747E-01
rms(prec ) = 0.15137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
4.6276 2.4812 2.0058 1.0780 1.0780 1.0910 1.0910 1.1553 1.1553 0.7670
0.5183 0.5183 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20982.07269294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14465683
PAW double counting = 18937.43564444 -18792.96472944
entropy T*S EENTRO = 0.04105003
eigenvalues EBANDS = -2159.43351336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51335943 eV
energy without entropy = -383.55440946 energy(sigma->0) = -383.52704278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5803183E-02 (-0.1479893E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1493902 magnetization
Broyden mixing:
rms(total) = 0.83865E-02 rms(broyden)= 0.83559E-02
rms(prec ) = 0.96584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
4.8996 2.4718 2.0822 1.1013 1.1013 1.1764 1.1764 1.2146 1.0464 0.6901
0.6901 0.5151 0.5151 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20984.59005445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15776845
PAW double counting = 18935.88782319 -18791.41663760
entropy T*S EENTRO = 0.04106127
eigenvalues EBANDS = -2156.93534848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51916262 eV
energy without entropy = -383.56022389 energy(sigma->0) = -383.53284971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5239459E-02 (-0.3098130E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1492060 magnetization
Broyden mixing:
rms(total) = 0.68057E-02 rms(broyden)= 0.67882E-02
rms(prec ) = 0.78640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
5.8029 2.7463 2.5318 1.5084 1.5084 0.9871 0.9871 1.1584 1.0007 1.0007
0.8272 0.8272 0.5215 0.5215 0.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20985.72003089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15566480
PAW double counting = 18938.15993313 -18793.68865596
entropy T*S EENTRO = 0.04109258
eigenvalues EBANDS = -2155.80863075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52440208 eV
energy without entropy = -383.56549465 energy(sigma->0) = -383.53809960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7572441E-02 (-0.7753339E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1492535 magnetization
Broyden mixing:
rms(total) = 0.22224E-02 rms(broyden)= 0.21958E-02
rms(prec ) = 0.28540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
6.6452 2.9695 2.4398 1.5453 1.5453 1.0220 1.0220 1.0908 1.0908 1.0152
0.8882 0.8459 0.8459 0.5214 0.5214 0.3776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20987.43346377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15180532
PAW double counting = 18943.90916918 -18799.43776391
entropy T*S EENTRO = 0.04052336
eigenvalues EBANDS = -2154.09846970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53197452 eV
energy without entropy = -383.57249787 energy(sigma->0) = -383.54548230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2883500E-02 (-0.1589409E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491131 magnetization
Broyden mixing:
rms(total) = 0.26804E-02 rms(broyden)= 0.26767E-02
rms(prec ) = 0.30622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
6.8854 3.1253 2.3806 1.5887 1.2565 1.2565 1.2496 1.2496 1.0281 1.0281
0.9155 0.9155 0.7295 0.7295 0.5212 0.5212 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20987.89743829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14888526
PAW double counting = 18944.51559082 -18800.04359994
entropy T*S EENTRO = 0.04041661
eigenvalues EBANDS = -2153.63493749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53485802 eV
energy without entropy = -383.57527463 energy(sigma->0) = -383.54833022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1632678E-02 (-0.4798954E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490584 magnetization
Broyden mixing:
rms(total) = 0.26033E-02 rms(broyden)= 0.26023E-02
rms(prec ) = 0.29362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
7.6357 3.8027 2.2584 2.2584 1.6319 1.6319 0.9944 0.9944 1.1593 1.1593
1.0287 0.8510 0.8510 0.8694 0.8694 0.5213 0.5213 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.02353830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14545927
PAW double counting = 18944.64568071 -18800.17369899
entropy T*S EENTRO = 0.04035537
eigenvalues EBANDS = -2153.50697378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53649069 eV
energy without entropy = -383.57684607 energy(sigma->0) = -383.54994249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2506185E-02 (-0.2452115E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1489974 magnetization
Broyden mixing:
rms(total) = 0.12924E-02 rms(broyden)= 0.12834E-02
rms(prec ) = 0.14506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6138
7.8103 3.9757 2.3682 2.3682 1.5489 1.5489 1.0522 1.0522 0.9691 0.9691
1.0176 1.0176 0.9881 0.9881 0.7840 0.7840 0.5214 0.5214 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.16549668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14015601
PAW double counting = 18944.98305846 -18800.51113303
entropy T*S EENTRO = 0.04031401
eigenvalues EBANDS = -2153.36212065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53899688 eV
energy without entropy = -383.57931089 energy(sigma->0) = -383.55243488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.3892183E-03 (-0.2662954E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489733 magnetization
Broyden mixing:
rms(total) = 0.76465E-03 rms(broyden)= 0.76231E-03
rms(prec ) = 0.88194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
7.9663 4.1841 2.4492 2.4492 1.4037 1.4037 1.3632 1.3632 1.0064 1.0064
1.1163 1.0562 1.0562 0.8008 0.8008 0.7533 0.7533 0.5213 0.5213 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.16927082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13918729
PAW double counting = 18944.63815425 -18800.16607752
entropy T*S EENTRO = 0.04021796
eigenvalues EBANDS = -2153.35782227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53938610 eV
energy without entropy = -383.57960405 energy(sigma->0) = -383.55279208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3395017E-03 (-0.1443847E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490060 magnetization
Broyden mixing:
rms(total) = 0.57019E-03 rms(broyden)= 0.56936E-03
rms(prec ) = 0.67427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
8.3466 4.5568 2.5079 2.5079 1.7402 1.7402 1.2867 1.2867 1.0348 1.0348
1.0888 1.0888 0.8945 0.8945 0.9961 0.8050 0.8050 0.7591 0.5213 0.5213
0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.16022594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13838417
PAW double counting = 18944.51107554 -18800.03888735
entropy T*S EENTRO = 0.04017418
eigenvalues EBANDS = -2153.36647120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53972560 eV
energy without entropy = -383.57989978 energy(sigma->0) = -383.55311699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3038431E-03 (-0.1403424E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490318 magnetization
Broyden mixing:
rms(total) = 0.37234E-03 rms(broyden)= 0.37127E-03
rms(prec ) = 0.43653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
8.6030 5.2159 2.7804 2.6090 1.7043 1.7043 1.4695 1.4695 1.0221 1.0221
1.1325 1.0940 1.0940 0.9324 0.9324 0.8359 0.8359 0.7681 0.7681 0.5213
0.5213 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.16056156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13826476
PAW double counting = 18944.55371870 -18800.08153996
entropy T*S EENTRO = 0.04015052
eigenvalues EBANDS = -2153.36628692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54002944 eV
energy without entropy = -383.58017996 energy(sigma->0) = -383.55341295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1458155E-03 (-0.6581974E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1490150 magnetization
Broyden mixing:
rms(total) = 0.21936E-03 rms(broyden)= 0.21912E-03
rms(prec ) = 0.27123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6959
8.7863 5.4623 2.9755 2.4626 1.5323 1.5323 1.6722 1.6722 1.0295 1.0295
1.1451 1.1451 0.9986 0.9986 0.8714 0.8714 0.9132 0.8409 0.8409 0.8057
0.5213 0.5213 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.14783720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13817440
PAW double counting = 18944.35026444 -18799.87811594
entropy T*S EENTRO = 0.04012617
eigenvalues EBANDS = -2153.37901213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54017526 eV
energy without entropy = -383.58030143 energy(sigma->0) = -383.55355065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5199279E-04 (-0.2393272E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489963 magnetization
Broyden mixing:
rms(total) = 0.29978E-03 rms(broyden)= 0.29928E-03
rms(prec ) = 0.35330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
8.9006 5.6494 3.1391 2.4500 1.8326 1.8326 1.3743 1.3743 1.0226 1.0226
1.1820 1.1820 1.2078 1.2078 0.9144 0.9144 0.9739 0.8457 0.8457 0.5213
0.5213 0.7688 0.7688 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.14405953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13829485
PAW double counting = 18944.44076139 -18799.96863295
entropy T*S EENTRO = 0.04010327
eigenvalues EBANDS = -2153.38291929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54022725 eV
energy without entropy = -383.58033052 energy(sigma->0) = -383.55359501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4267548E-04 (-0.1685405E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489990 magnetization
Broyden mixing:
rms(total) = 0.14125E-03 rms(broyden)= 0.13920E-03
rms(prec ) = 0.16643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
8.9450 5.8354 3.1989 2.4801 2.0482 2.0482 1.4877 1.4877 1.4012 1.4012
1.0196 1.0196 1.1291 1.0315 1.0315 0.9307 0.9307 0.5213 0.5213 0.8557
0.8557 0.8294 0.8294 0.7545 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.13765532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13827471
PAW double counting = 18944.38276930 -18799.91062381
entropy T*S EENTRO = 0.04010547
eigenvalues EBANDS = -2153.38936530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54026993 eV
energy without entropy = -383.58037540 energy(sigma->0) = -383.55363842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3020663E-04 (-0.1431892E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489995 magnetization
Broyden mixing:
rms(total) = 0.16288E-03 rms(broyden)= 0.16253E-03
rms(prec ) = 0.18395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7516
9.0461 6.3396 3.8473 2.6857 2.3037 2.0471 1.2993 1.2993 1.3790 1.3790
1.1827 1.1827 1.0140 1.0140 0.5213 0.5213 1.0873 0.9303 0.9303 0.8533
0.8533 0.9448 0.8585 0.8585 0.7864 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.12934241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13824042
PAW double counting = 18944.34887653 -18799.87676191
entropy T*S EENTRO = 0.04009425
eigenvalues EBANDS = -2153.39763202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54030013 eV
energy without entropy = -383.58039439 energy(sigma->0) = -383.55366488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1531316E-04 (-0.9161896E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489924 magnetization
Broyden mixing:
rms(total) = 0.76593E-04 rms(broyden)= 0.76321E-04
rms(prec ) = 0.84984E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
9.1187 6.6595 4.1881 2.7553 2.4692 1.6837 1.6837 1.3411 1.3411 1.4732
1.4732 1.0207 1.0207 1.1454 1.1454 0.3777 0.5213 0.5213 0.9193 0.9193
0.8698 0.8698 0.9346 0.9346 0.8461 0.8461 0.7595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.12469717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13830446
PAW double counting = 18944.35463913 -18799.88253997
entropy T*S EENTRO = 0.04008032
eigenvalues EBANDS = -2153.40232724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54031545 eV
energy without entropy = -383.58039577 energy(sigma->0) = -383.55367555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4446269E-05 (-0.5098299E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489924 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.09451942
-Hartree energ DENC = -20988.12230024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13832223
PAW double counting = 18944.36147948 -18799.88938389
entropy T*S EENTRO = 0.04007601
eigenvalues EBANDS = -2153.40473849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54031989 eV
energy without entropy = -383.58039590 energy(sigma->0) = -383.55367856
--------------------------------------------------------------------------------------------------------
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 -57.6017 2 -57.5248 3 -57.9090 4 -57.7047 5 -57.6253
6 -58.0317 7 -93.1694 8 -93.4695 9 -93.2845 10 -92.9989
11 -92.9555 12 -93.2453 13 -93.6011 14 -93.2819 15 -93.0188
16 -93.1551 17 -79.4739 18 -79.9104 19 -80.4034 20 -80.1595
21 -79.5673 22 -79.9204 23 -80.5168 24 -80.2973 25 -72.1658
26 -72.3503 27 -72.4896 28 -72.1371 29 -72.6227 30 -72.3920
31 -41.7072 32 -41.6260 33 -43.5302 34 -41.3355 35 -41.2823
36 -41.3668 37 -41.7062 38 -41.7408 39 -41.6814 40 -44.7535
41 -44.5837 42 -40.0420 43 -39.9431 44 -40.0052 45 -39.9954
46 -39.9107 47 -39.9900 48 -43.0630 49 -43.0776 50 -43.1859
51 -43.2001 52 -41.8308 53 -41.7351 54 -43.6418 55 -41.4589
56 -41.4004 57 -41.4703 58 -41.8174 59 -41.8697 60 -41.8024
61 -44.8275 62 -44.7300 63 -40.0615 64 -40.0028 65 -40.0939
66 -40.0655 67 -40.1142 68 -40.1338 69 -43.3415 70 -43.3240
71 -43.1026 72 -43.1123
E-fermi : -5.3396 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0777 2.00000
2 -24.9154 2.00000
3 -24.5140 2.00000
4 -24.4117 2.00000
5 -24.2632 2.00000
6 -24.2047 2.00000
7 -23.7362 2.00000
8 -23.6798 2.00000
9 -20.8192 2.00000
10 -20.6758 2.00000
11 -20.5414 2.00000
12 -20.4910 2.00000
13 -19.7859 2.00000
14 -19.7270 2.00000
15 -17.3305 2.00000
16 -17.2202 2.00000
17 -16.8386 2.00000
18 -16.7327 2.00000
19 -16.4367 2.00000
20 -16.3454 2.00000
21 -13.7439 2.00000
22 -13.7314 2.00000
23 -13.4642 2.00000
24 -13.3294 2.00000
25 -13.0080 2.00000
26 -12.9672 2.00000
27 -12.5504 2.00000
28 -12.4112 2.00000
29 -12.4091 2.00000
30 -12.3292 2.00000
31 -11.8246 2.00000
32 -11.7537 2.00000
33 -11.7252 2.00000
34 -11.6038 2.00000
35 -11.5143 2.00000
36 -11.4766 2.00000
37 -10.7196 2.00000
38 -10.6313 2.00000
39 -10.3187 2.00000
40 -10.2256 2.00000
41 -10.0422 2.00000
42 -9.9832 2.00000
43 -9.8855 2.00000
44 -9.8100 2.00000
45 -9.8001 2.00000
46 -9.7794 2.00000
47 -9.7093 2.00000
48 -9.6294 2.00000
49 -9.5498 2.00000
50 -9.4974 2.00000
51 -9.3736 2.00000
52 -9.3351 2.00000
53 -9.2756 2.00000
54 -9.1774 2.00000
55 -9.1669 2.00000
56 -9.1045 2.00000
57 -8.8438 2.00000
58 -8.8073 2.00000
59 -8.7517 2.00000
60 -8.7028 2.00000
61 -8.6341 2.00000
62 -8.4838 2.00000
63 -8.3163 2.00000
64 -8.2564 2.00000
65 -8.2216 2.00000
66 -8.1436 2.00000
67 -8.0306 2.00000
68 -8.0198 2.00000
69 -7.8616 2.00000
70 -7.7872 2.00000
71 -7.7332 2.00000
72 -7.5596 2.00000
73 -7.4845 2.00000
74 -7.3990 2.00000
75 -7.3265 2.00000
76 -7.2486 2.00000
77 -7.2062 2.00000
78 -7.1281 2.00000
79 -7.0806 2.00000
80 -7.0138 2.00000
81 -6.8790 2.00000
82 -6.8415 2.00000
83 -6.7237 2.00000
84 -6.6659 2.00000
85 -6.2566 2.00000
86 -6.2511 2.00000
87 -6.0472 2.00001
88 -6.0268 2.00001
89 -5.8003 2.00532
90 -5.5646 2.06744
91 -5.5227 2.02800
92 -5.4739 1.89922
93 -0.9381 -0.00000
94 -0.7306 -0.00000
95 -0.5411 -0.00000
96 -0.4661 -0.00000
97 -0.2902 -0.00000
98 -0.2765 -0.00000
99 -0.1163 -0.00000
100 -0.0493 -0.00000
101 0.0363 0.00000
102 0.1953 0.00000
103 0.2180 0.00000
104 0.2430 0.00000
105 0.2921 0.00000
106 0.3508 0.00000
107 0.4060 0.00000
108 0.4289 0.00000
109 0.4713 0.00000
110 0.4818 0.00000
111 0.5275 0.00000
112 0.5807 0.00000
113 0.6061 0.00000
114 0.6633 0.00000
115 0.7117 0.00000
116 0.7140 0.00000
117 0.7429 0.00000
118 0.7738 0.00000
119 0.8170 0.00000
120 0.8344 0.00000
121 0.8535 0.00000
122 0.8793 0.00000
123 0.9188 0.00000
124 0.9250 0.00000
125 0.9949 0.00000
126 1.0159 0.00000
127 1.0646 0.00000
128 1.0712 0.00000
129 1.0889 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.081 1.332 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3041.45824 5493.00517 6116.61868 998.58290 1052.72957 -875.19640
Hartree 5122.26929 7517.87380 8347.96213 769.55284 889.30078 -834.23374
E(xc) -724.05827 -723.59594 -724.07409 0.71048 0.40664 0.00629
Local -10144.51172-14973.44794-16468.91579 -1725.73246 -1928.94559 1721.84589
n-local -63.44750 -63.58612 -66.47944 0.26661 0.47165 1.17553
augment 10.07342 9.31708 11.91729 -2.12221 -0.59274 -0.49697
Kinetic 2734.22596 2716.66089 2758.78925 -41.24207 -13.21560 -12.99372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2278300 -11.0103156 -11.4192199 0.0160756 0.1547006 0.1068694
in kB -1.9987750 -1.9600531 -2.0328461 0.0028618 0.0275398 0.0190249
external PRESSURE = -1.9972247 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
-----------------------------------------------------------------------------------------------
0.869E+02 -.160E+02 0.116E+03 -.855E+02 0.158E+02 -.113E+03 -.135E+01 0.183E+00 -.338E+01 0.204E-03 0.466E-04 -.477E-04
-.275E+02 0.125E+03 -.772E+02 0.258E+02 -.123E+03 0.764E+02 0.175E+01 -.246E+01 0.781E+00 0.193E-03 -.320E-05 0.200E-04
-.492E+02 0.116E+02 0.429E+02 0.470E+02 -.975E+01 -.425E+02 0.226E+01 -.180E+01 -.393E+00 0.997E-04 0.971E-04 -.722E-04
-.629E+02 -.884E+01 0.122E+03 0.618E+02 0.733E+01 -.119E+03 0.113E+01 0.150E+01 -.327E+01 0.418E-04 0.113E-03 -.202E-04
0.882E+02 0.403E+02 -.647E+02 -.852E+02 -.404E+02 0.638E+02 -.303E+01 0.126E+00 0.837E+00 0.214E-04 0.836E-06 0.363E-04
0.119E+03 0.875E+02 0.717E+02 -.116E+03 -.873E+02 -.709E+02 -.293E+01 -.221E+00 -.836E+00 0.230E-06 0.342E-04 0.374E-04
0.971E+01 0.212E+02 -.207E+01 -.614E+01 -.214E+02 0.202E+01 -.356E+01 0.174E+00 0.482E-01 -.484E-05 -.271E-04 -.988E-04
0.288E+01 -.246E+02 0.583E+02 -.233E+01 0.212E+02 -.592E+02 -.540E+00 0.338E+01 0.832E+00 0.144E-03 -.757E-04 -.231E-03
0.173E+03 -.127E+03 -.125E+02 -.176E+03 0.129E+03 0.131E+02 0.235E+01 -.204E+01 -.596E+00 0.311E-03 -.481E-04 -.421E-04
0.910E+02 0.758E+02 -.134E+03 -.913E+02 -.767E+02 0.136E+03 0.377E+00 0.876E+00 -.224E+01 0.238E-03 -.548E-04 -.827E-04
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0.370E+01 0.358E+02 0.681E+01 -.597E+01 -.382E+02 -.705E+01 0.227E+01 0.237E+01 0.240E+00 0.187E-03 0.197E-03 0.590E-04
0.142E+02 0.503E+02 0.765E+02 -.167E+02 -.483E+02 -.774E+02 0.251E+01 -.197E+01 0.912E+00 0.533E-04 0.363E-04 0.614E-04
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-.954E+01 -.175E+03 0.178E+02 0.876E+01 0.176E+03 -.187E+02 0.764E+00 -.155E+01 0.968E+00 0.195E-04 0.214E-04 -.152E-03
0.108E+03 -.186E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.153E+01 -.286E+02 0.310E-03 0.111E-03 -.568E-05
0.143E+03 -.407E+01 0.483E+02 -.142E+03 -.580E+01 -.593E+02 -.988E+00 0.987E+01 0.110E+02 0.440E-03 0.902E-04 -.115E-03
-.148E+02 -.250E+03 -.160E+03 -.143E+02 0.242E+03 0.178E+03 0.292E+02 0.799E+01 -.173E+02 0.525E-03 0.143E-03 -.212E-03
0.765E+02 -.232E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.119E+02 0.702E+01 0.286E-03 -.828E-04 0.880E-04
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-.924E+02 0.252E+03 -.141E+03 0.968E+02 -.227E+03 0.166E+03 -.437E+01 -.246E+02 -.251E+02 0.277E-04 -.495E-04 0.193E-03
-.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.106E+02 -.143E+02 0.102E-04 0.245E-04 0.288E-05
0.128E+03 0.631E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.281E+00 0.155E+01 -.632E+00 0.293E-03 -.513E-04 -.600E-04
0.102E+03 0.131E+03 0.161E+03 -.997E+02 -.146E+03 -.159E+03 -.234E+01 0.151E+02 -.269E+01 0.552E-04 0.926E-05 -.389E-04
0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.213E+02 0.794E+02 -.322E+00 0.960E+01 -.934E+01 -.229E-03 0.142E-03 -.474E-04
-.108E+03 -.945E+02 -.410E+02 0.109E+03 0.953E+02 0.410E+02 -.616E+00 -.797E+00 -.766E-01 0.891E-04 0.196E-03 -.117E-03
-.819E+02 -.126E+03 0.177E+03 0.742E+02 0.139E+03 -.177E+03 0.765E+01 -.132E+02 -.462E+00 -.227E-04 0.171E-03 -.115E-03
-.172E+03 -.920E+02 -.125E+03 0.162E+03 0.960E+02 0.136E+03 0.102E+02 -.391E+01 -.110E+02 -.350E-03 -.867E-04 -.365E-03
0.195E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.117E+00 0.384E+01 0.360E+01 0.587E-04 0.372E-04 0.119E-04
0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.571E+02 -.463E+02 0.360E+01 -.352E+01 0.161E+01 0.735E-04 -.118E-04 0.710E-05
-.394E+02 -.849E+02 -.285E+02 0.452E+02 0.903E+02 0.270E+02 -.580E+01 -.540E+01 0.144E+01 0.510E-04 0.276E-04 0.723E-05
0.209E+01 0.715E+02 0.270E+02 -.258E+01 -.756E+02 -.305E+02 0.484E+00 0.404E+01 0.350E+01 0.555E-04 -.622E-05 0.134E-05
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.184E+01 0.179E+01 -.474E+01 0.490E-04 -.962E-05 0.231E-04
-.536E+02 0.151E+02 -.303E+02 0.588E+02 -.141E+02 0.310E+02 -.522E+01 -.102E+01 -.650E+00 0.600E-04 0.202E-05 0.859E-05
-.518E+02 -.340E+02 0.765E+01 0.565E+02 0.367E+02 -.768E+01 -.469E+01 -.261E+01 0.284E-01 0.766E-04 0.527E-04 -.238E-04
-.291E+00 0.333E+02 0.646E+02 0.113E+00 -.363E+02 -.691E+02 0.179E+00 0.300E+01 0.443E+01 0.300E-04 0.329E-06 -.559E-04
-.983E+01 0.346E+02 -.417E+02 0.100E+02 -.380E+02 0.460E+02 -.182E+00 0.337E+01 -.423E+01 0.275E-04 -.546E-05 0.215E-04
-.733E+02 -.913E+02 -.356E+02 0.797E+02 0.964E+02 0.371E+02 -.635E+01 -.511E+01 -.150E+01 0.218E-03 0.128E-03 0.991E-05
-.734E+02 -.475E+02 0.712E+02 0.805E+02 0.491E+02 -.751E+02 -.714E+01 -.161E+01 0.388E+01 0.733E-04 -.135E-04 0.331E-05
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.311E+00 -.192E+01 -.241E+01 0.337E-04 0.419E-04 0.160E-04
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 0.360E-05 0.299E-04 -.193E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.818E+00 0.299E+01 -.288E+00 0.127E-04 -.421E-04 0.390E-05
0.208E+01 -.337E+01 -.554E+02 -.635E+00 0.437E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.628E-04 0.112E-04 0.465E-04
-.185E+02 0.493E+02 -.138E+02 0.214E+02 -.502E+02 0.146E+02 -.284E+01 0.910E+00 -.778E+00 0.622E-04 -.575E-05 0.304E-04
0.394E+02 0.564E+02 -.505E+01 -.414E+02 -.586E+02 0.568E+01 0.204E+01 0.225E+01 -.629E+00 -.261E-05 -.143E-04 0.884E-05
-.354E+02 -.108E+02 0.613E+02 0.410E+02 0.141E+02 -.643E+02 -.566E+01 -.328E+01 0.300E+01 0.777E-04 0.382E-04 -.325E-04
0.832E+02 0.128E+01 0.624E+02 -.892E+02 0.113E+00 -.661E+02 0.602E+01 -.139E+01 0.365E+01 -.501E-04 0.164E-04 -.372E-04
0.333E+02 -.777E+02 -.370E+02 -.334E+02 0.845E+02 0.396E+02 0.676E-01 -.673E+01 -.262E+01 -.287E-04 0.112E-03 0.217E-04
0.833E+02 0.416E+01 0.468E+02 -.882E+02 -.505E+01 -.520E+02 0.487E+01 0.896E+00 0.523E+01 -.973E-04 0.133E-04 -.801E-04
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 0.600E-05 0.465E-04 -.117E-04
-.824E+02 -.490E+01 0.437E+02 0.875E+02 0.542E+01 -.451E+02 -.507E+01 -.516E+00 0.143E+01 0.904E-05 0.346E-04 0.162E-05
-.309E+02 0.101E+03 -.194E+02 0.306E+02 -.109E+03 0.174E+02 0.280E+00 0.781E+01 0.200E+01 0.101E-04 0.444E-04 0.398E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.756E-05 0.377E-04 -.301E-04
0.149E+02 -.950E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.204E+00 -.211E+01 -.495E+01 0.631E-05 0.136E-04 0.444E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.226E+00 -.107E-04 -.379E-04 0.194E-04
0.375E+02 0.753E+02 0.156E+02 -.389E+02 -.804E+02 -.159E+02 0.141E+01 0.518E+01 0.335E+00 0.130E-04 -.246E-05 0.105E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 0.513E-05 0.282E-04 -.640E-05
0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.225E+00 0.283E+02 0.304E+01 -.222E+01 -.387E+01 -.522E-05 0.245E-04 0.318E-04
-.221E+02 0.126E+03 -.137E+02 0.229E+02 -.134E+03 0.136E+02 -.843E+00 0.825E+01 0.983E-01 0.497E-05 0.768E-05 0.267E-04
0.161E+02 0.295E+02 0.111E+03 -.193E+02 -.303E+02 -.119E+03 0.316E+01 0.788E+00 0.764E+01 0.943E-06 0.549E-05 0.480E-05
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.228E+02 0.423E+02 -.137E+01 0.125E+01 -.249E+01 -.169E-04 0.263E-04 -.413E-04
-.689E+02 0.216E+01 0.334E+02 0.708E+02 -.218E+01 -.357E+02 -.196E+01 0.133E-01 0.237E+01 -.240E-04 0.473E-04 -.225E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.535E+02 0.265E+02 0.169E+01 -.255E+01 -.264E+00 0.965E-05 -.383E-04 -.706E-04
0.197E+01 0.145E+02 -.518E+02 -.303E+01 -.168E+02 0.537E+02 0.104E+01 0.220E+01 -.195E+01 0.677E-05 0.321E-04 -.704E-04
0.254E+02 -.327E+02 0.131E+01 -.283E+02 0.327E+02 -.107E+01 0.298E+01 0.985E-02 -.237E+00 0.424E-04 0.198E-04 -.419E-04
-.229E+02 -.640E+02 0.746E+00 0.239E+02 0.668E+02 -.216E+00 -.103E+01 -.285E+01 -.533E+00 -.221E-04 -.439E-04 -.542E-04
0.202E+02 0.333E+02 0.659E+02 -.238E+02 -.387E+02 -.693E+02 0.358E+01 0.536E+01 0.328E+01 0.169E-05 0.397E-04 -.132E-04
-.890E+02 -.247E+02 0.534E+02 0.957E+02 0.253E+02 -.561E+02 -.670E+01 -.617E+00 0.266E+01 -.271E-04 0.172E-04 -.375E-05
-.780E+02 0.419E+02 -.376E+02 0.824E+02 -.471E+02 0.395E+02 -.449E+01 0.522E+01 -.196E+01 -.132E-03 0.689E-04 -.100E-03
-.669E+02 -.724E+02 0.139E+02 0.704E+02 0.779E+02 -.166E+02 -.355E+01 -.553E+01 0.279E+01 -.122E-03 -.116E-03 -.290E-04
-----------------------------------------------------------------------------------------------
-.433E+02 0.219E+02 0.931E+02 -.995E-13 0.185E-12 0.504E-12 0.433E+02 -.219E+02 -.931E+02 0.364E-02 0.217E-02 -.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58982 11.00446 6.33256 -0.003345 0.001747 -0.000056
10.96690 8.82460 8.53013 -0.001883 -0.002218 0.000733
13.71675 10.69875 6.17495 -0.006419 0.005233 -0.001513
17.67036 6.64840 4.64565 -0.000803 -0.008679 -0.001793
15.75086 7.48987 6.95034 -0.003893 -0.006897 0.002539
15.36430 4.65427 4.02261 -0.004272 -0.003122 -0.001063
10.01792 10.34425 7.99887 0.007682 0.000901 0.004381
12.24477 11.85007 6.26886 0.009298 0.013792 0.003649
6.86033 10.01693 8.33812 0.020570 0.002016 -0.000989
5.19000 8.35721 10.18674 0.001719 0.008059 -0.003021
6.73813 7.04295 7.84987 -0.004538 0.004632 -0.004190
17.52797 7.31733 6.40131 -0.002982 0.009084 -0.002428
17.19057 4.86684 4.37561 0.001382 0.000149 -0.006160
19.51824 9.71480 6.90587 0.003975 0.024170 -0.012254
19.24651 11.89138 8.96671 0.040417 0.011115 -0.014723
18.33424 12.41056 6.12667 -0.020163 0.002646 0.052622
10.11604 11.54981 9.12772 -0.000410 -0.002320 0.001395
8.43100 9.90690 7.87827 -0.023776 -0.002751 0.001875
12.29533 12.73398 7.69777 -0.002609 0.002447 -0.002774
12.25471 12.87046 4.95337 -0.000882 0.001961 0.013045
18.38916 6.33782 7.42104 0.007847 -0.006538 -0.003470
18.20541 8.82019 6.47523 -0.004379 -0.014587 0.002332
17.64434 4.09444 5.79104 0.002589 -0.002984 0.004790
18.08090 4.12461 3.17810 -0.004838 -0.002007 -0.002862
6.27168 8.44276 8.80968 -0.002949 0.002485 0.001592
6.77455 7.29385 6.14656 -0.004908 0.001693 0.000521
3.76483 9.32414 10.08051 -0.000607 -0.000789 -0.003954
19.05181 11.33660 7.31064 -0.003562 0.007019 -0.016563
18.66967 12.02196 4.48350 -0.028370 0.013203 0.005513
20.83045 12.28869 9.51608 0.031486 0.006551 -0.007562
10.57661 10.19561 5.58229 0.004434 -0.001887 0.000702
9.84005 11.74593 6.00276 -0.004818 -0.001491 0.000077
10.82880 12.19300 8.93119 0.005412 0.003844 0.000014
10.86684 8.00465 7.80259 -0.000927 -0.000275 0.001996
10.58718 8.46302 9.49782 0.001636 0.001518 -0.001091
12.03833 9.04407 8.65369 0.000935 -0.001580 0.001152
14.67109 11.24965 6.16506 0.002397 0.007842 -0.001170
13.67379 10.08554 5.26154 0.000542 0.000741 -0.007006
13.74335 10.01636 7.03685 -0.006868 0.003389 0.005075
13.05088 13.32317 7.85065 -0.003380 0.002366 -0.000341
13.10564 13.04194 4.52092 -0.004575 0.003256 -0.000301
6.68773 10.93013 9.50832 0.000756 -0.000605 -0.002087
6.09572 10.54843 7.17245 -0.001984 0.002649 -0.004518
4.80416 6.92312 10.31007 -0.001427 -0.002070 0.000734
5.88157 8.84356 11.41490 0.005290 0.005418 0.004590
8.11565 6.60845 8.22290 0.002773 -0.002205 -0.002796
5.74440 5.97420 8.15487 0.000667 0.003992 -0.003180
7.56898 7.77043 5.72645 -0.005199 0.001002 -0.001631
5.92018 7.50472 5.63573 0.005795 0.005589 -0.000522
3.75943 10.27633 10.43604 0.002471 0.002117 -0.002679
3.08458 9.20391 9.33414 0.002286 0.004167 0.005856
17.08794 7.28406 3.95663 0.000385 0.002745 0.002655
18.73002 6.75145 4.35195 0.004993 -0.001208 -0.002372
18.33975 5.39536 7.15818 0.005075 -0.004829 0.003075
15.17984 8.14900 6.28007 0.003931 -0.008010 -0.002361
15.71231 7.92190 7.96218 -0.000009 -0.009246 -0.004421
15.24585 6.51235 6.98533 0.006638 -0.001408 0.002296
15.08643 3.59149 3.95370 0.002390 -0.001744 0.000882
15.08558 5.13703 3.07233 -0.007800 -0.001673 0.000438
14.75254 5.11124 4.81493 -0.001958 -0.002045 0.002169
17.73274 3.12832 5.75633 0.004317 0.000664 -0.002667
17.68668 4.04694 2.29594 0.002744 0.001887 0.007352
20.17923 9.14176 8.11542 0.003530 -0.007608 0.004515
20.46910 9.70896 5.75488 -0.003725 -0.005781 0.005579
18.42140 13.13162 9.06333 -0.010888 0.017586 -0.003471
18.75579 10.83145 9.88808 -0.012832 -0.031167 0.022514
16.84067 12.39774 6.24015 0.021927 0.001673 -0.000092
18.84510 13.78802 6.39414 -0.000784 -0.010704 -0.003607
18.17489 11.25936 4.03001 -0.041268 -0.039103 -0.030227
19.61465 12.09681 4.11795 0.066790 0.003957 -0.020992
21.47238 11.54288 9.77930 -0.026556 0.034183 -0.012721
21.33956 13.06968 9.10486 -0.024494 -0.041955 0.028969
-----------------------------------------------------------------------------------
total drift: 0.000253 0.023681 0.001433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5403198927 eV
energy without entropy= -383.5803959025 energy(sigma->0) = -383.55367856
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.948
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.236 1.896
12 0.667 0.959 0.334 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.982 0.238 1.899
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 312.807
User time (sec): 307.841
System time (sec): 4.967
Elapsed time (sec): 313.012
Maximum memory used (kb): 2889496.
Average memory used (kb): N/A
Minor page faults: 243971
Major page faults: 0
Voluntary context switches: 5108