iterations/neb0_image03_iter23_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 01:59:43
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- 64 1.49 63 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- 70 1.02 69 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)
0.352992460 0.550221790 0.422171840
0.365562280 0.441226900 0.568675850
0.457222390 0.534941260 0.411660380
0.589010910 0.332416150 0.309707910
0.525027020 0.374488560 0.463360090
0.512140390 0.232712110 0.268172950
0.333936060 0.517211480 0.533257670
0.408163220 0.592507180 0.417924780
0.228685920 0.500849900 0.555871950
0.173001200 0.417861590 0.679117950
0.224603810 0.352146670 0.523323990
0.584267410 0.365872630 0.426752070
0.573019730 0.243342200 0.291703630
0.650607250 0.485754640 0.460377470
0.641551210 0.594568090 0.597757770
0.611137090 0.620532370 0.408437180
0.337205800 0.577494820 0.608516710
0.281026190 0.495342760 0.525218320
0.409844970 0.636700880 0.513187950
0.408494410 0.643529170 0.330227660
0.612975160 0.316897550 0.494735650
0.606844260 0.440999670 0.431685160
0.588142290 0.204727260 0.386072280
0.602695840 0.206230430 0.211881880
0.209055060 0.422137720 0.587313170
0.225820840 0.364696360 0.409771800
0.125498180 0.466211220 0.672038360
0.635064280 0.566833440 0.487398830
0.622332580 0.601098270 0.298891840
0.694339220 0.614428050 0.634415330
0.352556310 0.509778160 0.372154020
0.327999960 0.587292930 0.400184200
0.360958810 0.609645340 0.595414240
0.362228370 0.400231050 0.520175040
0.352907630 0.423149500 0.633188620
0.401278500 0.452201090 0.576913730
0.489037630 0.562486720 0.411004220
0.455792900 0.504278360 0.350764920
0.458107670 0.500821710 0.469127940
0.435027490 0.666158460 0.523376600
0.436848860 0.652096610 0.301398960
0.222925420 0.546504400 0.633887110
0.203190690 0.527421090 0.478160640
0.160139160 0.346156050 0.687338910
0.196054910 0.442180230 0.760993580
0.270522700 0.330419890 0.548190390
0.191480250 0.298710730 0.543655330
0.252296630 0.388519510 0.381762720
0.197338540 0.375239560 0.375710320
0.125315710 0.513813290 0.695730700
0.102818140 0.460196730 0.622276350
0.569598200 0.364205980 0.263777630
0.624335430 0.337573590 0.290128540
0.611326440 0.269758520 0.477210800
0.505997120 0.407445350 0.418665800
0.523743030 0.396090580 0.530809270
0.508196670 0.325614410 0.465690510
0.502882540 0.179573920 0.263581900
0.502848650 0.256851320 0.204821890
0.491750500 0.255561280 0.320999120
0.591093980 0.156413940 0.383751570
0.589554020 0.202348890 0.153055230
0.672642510 0.457085400 0.541033190
0.682301790 0.485445770 0.383661770
0.614044550 0.656587820 0.604216270
0.625189500 0.541559300 0.659215190
0.561359520 0.619891690 0.416013710
0.628168900 0.689394680 0.426273800
0.605816340 0.562959440 0.268656370
0.653817110 0.604841660 0.274539840
0.715747470 0.577147440 0.651953590
0.711323980 0.653492900 0.606993320
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)
0.35299246 0.55022179 0.42217184
0.36556228 0.44122690 0.56867585
0.45722239 0.53494126 0.41166038
0.58901091 0.33241615 0.30970791
0.52502702 0.37448856 0.46336009
0.51214039 0.23271211 0.26817295
0.33393606 0.51721148 0.53325767
0.40816322 0.59250718 0.41792478
0.22868592 0.50084990 0.55587195
0.17300120 0.41786159 0.67911795
0.22460381 0.35214667 0.52332399
0.58426741 0.36587263 0.42675207
0.57301973 0.24334220 0.29170363
0.65060725 0.48575464 0.46037747
0.64155121 0.59456809 0.59775777
0.61113709 0.62053237 0.40843718
0.33720580 0.57749482 0.60851671
0.28102619 0.49534276 0.52521832
0.40984497 0.63670088 0.51318795
0.40849441 0.64352917 0.33022766
0.61297516 0.31689755 0.49473565
0.60684426 0.44099967 0.43168516
0.58814229 0.20472726 0.38607228
0.60269584 0.20623043 0.21188188
0.20905506 0.42213772 0.58731317
0.22582084 0.36469636 0.40977180
0.12549818 0.46621122 0.67203836
0.63506428 0.56683344 0.48739883
0.62233258 0.60109827 0.29889184
0.69433922 0.61442805 0.63441533
0.35255631 0.50977816 0.37215402
0.32799996 0.58729293 0.40018420
0.36095881 0.60964534 0.59541424
0.36222837 0.40023105 0.52017504
0.35290763 0.42314950 0.63318862
0.40127850 0.45220109 0.57691373
0.48903763 0.56248672 0.41100422
0.45579290 0.50427836 0.35076492
0.45810767 0.50082171 0.46912794
0.43502749 0.66615846 0.52337660
0.43684886 0.65209661 0.30139896
0.22292542 0.54650440 0.63388711
0.20319069 0.52742109 0.47816064
0.16013916 0.34615605 0.68733891
0.19605491 0.44218023 0.76099358
0.27052270 0.33041989 0.54819039
0.19148025 0.29871073 0.54365533
0.25229663 0.38851951 0.38176272
0.19733854 0.37523956 0.37571032
0.12531571 0.51381329 0.69573070
0.10281814 0.46019673 0.62227635
0.56959820 0.36420598 0.26377763
0.62433543 0.33757359 0.29012854
0.61132644 0.26975852 0.47721080
0.50599712 0.40744535 0.41866580
0.52374303 0.39609058 0.53080927
0.50819667 0.32561441 0.46569051
0.50288254 0.17957392 0.26358190
0.50284865 0.25685132 0.20482189
0.49175050 0.25556128 0.32099912
0.59109398 0.15641394 0.38375157
0.58955402 0.20234889 0.15305523
0.67264251 0.45708540 0.54103319
0.68230179 0.48544577 0.38366177
0.61404455 0.65658782 0.60421627
0.62518950 0.54155930 0.65921519
0.56135952 0.61989169 0.41601371
0.62816890 0.68939468 0.42627380
0.60581634 0.56295944 0.26865637
0.65381711 0.60484166 0.27453984
0.71574747 0.57714744 0.65195359
0.71132398 0.65349290 0.60699332
position of ions in cartesian coordinates (Angst):
10.58977380 11.00443580 6.33257760
10.96686840 8.82453800 8.53013775
13.71667170 10.69882520 6.17490570
17.67032730 6.64832300 4.64561865
15.75081060 7.48977120 6.95040135
15.36421170 4.65424220 4.02259425
10.01808180 10.34422960 7.99886505
12.24489660 11.85014360 6.26887170
6.86057760 10.01699800 8.33807925
5.19003600 8.35723180 10.18676925
6.73811430 7.04293340 7.84985985
17.52802230 7.31745260 6.40128105
17.19059190 4.86684400 4.37555445
19.51821750 9.71509280 6.90566205
19.24653630 11.89136180 8.96636655
18.33411270 12.41064740 6.12655770
10.11617400 11.54989640 9.12775065
8.43078570 9.90685520 7.87827480
12.29534910 12.73401760 7.69781925
12.25483230 12.87058340 4.95341490
18.38925480 6.33795100 7.42103475
18.20532780 8.81999340 6.47527740
17.64426870 4.09454520 5.79108420
18.08087520 4.12460860 3.17822820
6.27165180 8.44275440 8.80969755
6.77462520 7.29392720 6.14657700
3.76494540 9.32422440 10.08057540
19.05192840 11.33666880 7.31098245
18.66997740 12.02196540 4.48337760
20.83017660 12.28856100 9.51622995
10.57668930 10.19556320 5.58231030
9.83999880 11.74585860 6.00276300
10.82876430 12.19290680 8.93121360
10.86685110 8.00462100 7.80262560
10.58722890 8.46299000 9.49782930
12.03835500 9.04402180 8.65370595
14.67112890 11.24973440 6.16506330
13.67378700 10.08556720 5.26147380
13.74323010 10.01643420 7.03691910
13.05082470 13.32316920 7.85064900
13.10546580 13.04193220 4.52098440
6.68776260 10.93008800 9.50830665
6.09572070 10.54842180 7.17240960
4.80417480 6.92312100 10.31008365
5.88164730 8.84360460 11.41490370
8.11568100 6.60839780 8.22285585
5.74440750 5.97421460 8.15482995
7.56889890 7.77039020 5.72644080
5.92015620 7.50479120 5.63565480
3.75947130 10.27626580 10.43596050
3.08454420 9.20393460 9.33414525
17.08794600 7.28411960 3.95666445
18.73006290 6.75147180 4.35192810
18.33979320 5.39517040 7.15816200
15.17991360 8.14890700 6.27998700
15.71229090 7.92181160 7.96213905
15.24590010 6.51228820 6.98535765
15.08647620 3.59147840 3.95372850
15.08545950 5.13702640 3.07232835
14.75251500 5.11122560 4.81498680
17.73281940 3.12827880 5.75627355
17.68662060 4.04697780 2.29582845
20.17927530 9.14170800 8.11549785
20.46905370 9.70891540 5.75492655
18.42133650 13.13175640 9.06324405
18.75568500 10.83118600 9.88822785
16.84078560 12.39783380 6.24020565
18.84506700 13.78789360 6.39410700
18.17449020 11.25918880 4.02984555
19.61451330 12.09683320 4.11809760
21.47242410 11.54294880 9.77930385
21.33971940 13.06985800 9.10489980
--------------------------------------------------------------------------------------------------------
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 4253 (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) : 0.1618532E+04 (-0.4227599E+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 = 14651.07077856
-Hartree energ DENC = -20169.32879765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69230451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02708942
eigenvalues EBANDS = -932.72525374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.53189444 eV
energy without entropy = 1618.55898386 energy(sigma->0) = 1618.54092425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320873E+04 (-0.1243650E+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 = 14651.07077856
-Hartree energ DENC = -20169.32879765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69230451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05066607
eigenvalues EBANDS = -2253.67608472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.65881896 eV
energy without entropy = 297.60815288 energy(sigma->0) = 297.64193026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6603900E+03 (-0.6572574E+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 = 14651.07077856
-Hartree energ DENC = -20169.32879765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69230451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02279276
eigenvalues EBANDS = -2914.03822482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.73119446 eV
energy without entropy = -362.75398722 energy(sigma->0) = -362.73879205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7092557E+02 (-0.7066800E+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 = 14651.07077856
-Hartree energ DENC = -20169.32879765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69230451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03029420
eigenvalues EBANDS = -2984.97129896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.65676716 eV
energy without entropy = -433.68706136 energy(sigma->0) = -433.66686523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1509103E+01 (-0.1506958E+01)
number of electron 183.9999963 magnetization
augmentation part 8.2959786 magnetization
Broyden mixing:
rms(total) = 0.42671E+01 rms(broyden)= 0.42645E+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 = 14651.07077856
-Hartree energ DENC = -20169.32879765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69230451
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047038
eigenvalues EBANDS = -2986.48057805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.16587007 eV
energy without entropy = -435.19634045 energy(sigma->0) = -435.17602687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606131E+02 (-0.1507347E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3956744 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+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 = 14651.07077856
-Hartree energ DENC = -20596.19962758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04377060
PAW double counting = 10128.59059067 -9983.11183910
entropy T*S EENTRO = 0.04341567
eigenvalues EBANDS = -2533.78335598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.10456158 eV
energy without entropy = -389.14797725 energy(sigma->0) = -389.11903347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3505313E+01 (-0.1241596E+01)
number of electron 183.9999963 magnetization
augmentation part 6.1020539 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 = 14651.07077856
-Hartree energ DENC = -20736.19125508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.24755035
PAW double counting = 15033.68236069 -14888.92007938
entropy T*S EENTRO = 0.04549886
eigenvalues EBANDS = -2397.77580854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59924894 eV
energy without entropy = -385.64474781 energy(sigma->0) = -385.61441523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1435772E+01 (-0.2806840E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1982444 magnetization
Broyden mixing:
rms(total) = 0.43563E+00 rms(broyden)= 0.43554E+00
rms(prec ) = 0.45441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.2371 1.0683 1.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20806.70749393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24040420
PAW double counting = 17257.22622665 -17112.67310812
entropy T*S EENTRO = 0.02810714
eigenvalues EBANDS = -2329.59009736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16347726 eV
energy without entropy = -384.19158440 energy(sigma->0) = -384.17284630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5543132E+00 (-0.9867071E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1709134 magnetization
Broyden mixing:
rms(total) = 0.11118E+00 rms(broyden)= 0.11102E+00
rms(prec ) = 0.13099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.3003 1.1311 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20885.50975385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.33306429
PAW double counting = 18899.27597913 -18755.01725714
entropy T*S EENTRO = 0.01946809
eigenvalues EBANDS = -2254.02314873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60916407 eV
energy without entropy = -383.62863216 energy(sigma->0) = -383.61565344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7970854E-01 (-0.1704975E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1587804 magnetization
Broyden mixing:
rms(total) = 0.80301E-01 rms(broyden)= 0.80162E-01
rms(prec ) = 0.96055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
2.2468 1.3493 1.0186 1.0186 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20905.68484576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96959981
PAW double counting = 19022.56190391 -18878.27710623
entropy T*S EENTRO = 0.04212055
eigenvalues EBANDS = -2234.45361196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52945553 eV
energy without entropy = -383.57157608 energy(sigma->0) = -383.54349571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2125840E-01 (-0.5251345E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1557197 magnetization
Broyden mixing:
rms(total) = 0.64132E-01 rms(broyden)= 0.64003E-01
rms(prec ) = 0.80239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.0168 2.0168 1.1531 1.1531 0.9142 0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20917.40154190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18983229
PAW double counting = 19008.02559770 -18863.68953979
entropy T*S EENTRO = 0.04378897
eigenvalues EBANDS = -2222.98881855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50819713 eV
energy without entropy = -383.55198609 energy(sigma->0) = -383.52279345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1200370E-01 (-0.2424796E-01)
number of electron 183.9999963 magnetization
augmentation part 6.1562888 magnetization
Broyden mixing:
rms(total) = 0.46966E-01 rms(broyden)= 0.46817E-01
rms(prec ) = 0.58371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
2.2139 2.2139 1.1909 1.1909 1.0290 0.7368 0.4056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20934.65479497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50254073
PAW double counting = 18988.23721431 -18843.83455956
entropy T*S EENTRO = 0.03685116
eigenvalues EBANDS = -2206.09592924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49619342 eV
energy without entropy = -383.53304458 energy(sigma->0) = -383.50847714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7902137E-02 (-0.1591527E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1540259 magnetization
Broyden mixing:
rms(total) = 0.40811E-01 rms(broyden)= 0.40782E-01
rms(prec ) = 0.49930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.6147 2.6147 1.0681 1.0681 1.0035 1.0035 0.7057 0.4819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20946.95944014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74984488
PAW double counting = 18996.05392478 -18851.62877345
entropy T*S EENTRO = 0.03742602
eigenvalues EBANDS = -2194.05375754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48829129 eV
energy without entropy = -383.52571731 energy(sigma->0) = -383.50076663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1231002E-02 (-0.5496572E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1511658 magnetization
Broyden mixing:
rms(total) = 0.50547E-01 rms(broyden)= 0.50395E-01
rms(prec ) = 0.57439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.7505 2.7505 1.1178 1.1178 1.0801 1.0801 0.9206 0.4590 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20959.13982180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92503206
PAW double counting = 18964.34716518 -18819.89404636
entropy T*S EENTRO = 0.03726226
eigenvalues EBANDS = -2182.07759778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48952229 eV
energy without entropy = -383.52678455 energy(sigma->0) = -383.50194304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1564729E-03 (-0.3446042E-02)
number of electron 183.9999963 magnetization
augmentation part 6.1493674 magnetization
Broyden mixing:
rms(total) = 0.27080E-01 rms(broyden)= 0.26959E-01
rms(prec ) = 0.33345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
2.8641 2.6160 1.0228 1.0228 1.1244 1.1244 0.9268 0.9268 0.4054 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20965.50309424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00534852
PAW double counting = 18951.27255866 -18806.81101806
entropy T*S EENTRO = 0.04122443
eigenvalues EBANDS = -2175.80686928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48936582 eV
energy without entropy = -383.53059025 energy(sigma->0) = -383.50310729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3024209E-02 (-0.3390585E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1502400 magnetization
Broyden mixing:
rms(total) = 0.22865E-01 rms(broyden)= 0.22864E-01
rms(prec ) = 0.28923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
2.9902 2.5795 1.2559 1.2559 1.0993 1.0993 0.9668 0.9422 0.9422 0.4276
0.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20968.00163314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03297360
PAW double counting = 18954.60137147 -18810.13946170
entropy T*S EENTRO = 0.04140455
eigenvalues EBANDS = -2173.33952896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49239002 eV
energy without entropy = -383.53379457 energy(sigma->0) = -383.50619154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7310904E-02 (-0.7773020E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1502402 magnetization
Broyden mixing:
rms(total) = 0.21364E-01 rms(broyden)= 0.21186E-01
rms(prec ) = 0.25207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
3.2718 2.5490 1.3399 1.3399 1.0169 1.0169 1.0958 1.0958 0.8954 0.6786
0.4338 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20972.11127366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06199582
PAW double counting = 18954.24748644 -18809.78156291
entropy T*S EENTRO = 0.03983375
eigenvalues EBANDS = -2169.26866452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49970093 eV
energy without entropy = -383.53953467 energy(sigma->0) = -383.51297884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5884436E-02 (-0.1690795E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1498365 magnetization
Broyden mixing:
rms(total) = 0.86639E-02 rms(broyden)= 0.86315E-02
rms(prec ) = 0.12289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
4.0423 2.5136 1.6530 1.6530 1.0533 1.0533 1.1010 1.1010 0.9675 0.7755
0.7755 0.4348 0.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20976.03151769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09478481
PAW double counting = 18948.31001276 -18803.84063257
entropy T*S EENTRO = 0.04043521
eigenvalues EBANDS = -2165.39115204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50558536 eV
energy without entropy = -383.54602058 energy(sigma->0) = -383.51906377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1195216E-01 (-0.2105334E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1489635 magnetization
Broyden mixing:
rms(total) = 0.19541E-01 rms(broyden)= 0.19499E-01
rms(prec ) = 0.22490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3527
4.4589 2.4778 2.0093 1.2211 1.2211 1.0423 1.0423 1.2238 1.0325 0.8882
0.8882 0.6224 0.4421 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20982.44943705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14059449
PAW double counting = 18942.73620447 -18798.26445762
entropy T*S EENTRO = 0.03951774
eigenvalues EBANDS = -2159.03244370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51753752 eV
energy without entropy = -383.55705526 energy(sigma->0) = -383.53071010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4017747E-02 (-0.1023512E-03)
number of electron 183.9999963 magnetization
augmentation part 6.1491022 magnetization
Broyden mixing:
rms(total) = 0.84393E-02 rms(broyden)= 0.83964E-02
rms(prec ) = 0.97869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
4.7916 2.3708 2.2584 1.3175 1.3175 1.1179 1.1179 1.1099 1.1099 0.9550
0.7704 0.7704 0.6749 0.4401 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20984.43749343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15085664
PAW double counting = 18939.92680177 -18795.45603106
entropy T*S EENTRO = 0.03981566
eigenvalues EBANDS = -2157.05798900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52155527 eV
energy without entropy = -383.56137093 energy(sigma->0) = -383.53482716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5464936E-02 (-0.4201774E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491105 magnetization
Broyden mixing:
rms(total) = 0.40716E-02 rms(broyden)= 0.40083E-02
rms(prec ) = 0.50646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
6.0208 2.5498 2.5498 1.2730 1.2730 1.3916 1.3916 1.0816 1.0816 1.1119
0.8983 0.8983 0.6682 0.6682 0.4400 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20985.84752197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15231543
PAW double counting = 18940.91738739 -18796.44625438
entropy T*S EENTRO = 0.04009217
eigenvalues EBANDS = -2155.65552299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52702020 eV
energy without entropy = -383.56711237 energy(sigma->0) = -383.54038426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5760412E-02 (-0.4521892E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1491532 magnetization
Broyden mixing:
rms(total) = 0.38062E-02 rms(broyden)= 0.37914E-02
rms(prec ) = 0.44893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
6.5779 2.8876 2.3970 1.5912 1.5912 1.2177 1.2177 1.0272 1.0272 1.1357
1.0277 1.0277 0.8887 0.6896 0.6896 0.4401 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20987.34798328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15009284
PAW double counting = 18942.22170185 -18797.74969626
entropy T*S EENTRO = 0.04006039
eigenvalues EBANDS = -2154.15944030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53278062 eV
energy without entropy = -383.57284100 energy(sigma->0) = -383.54613408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2499449E-02 (-0.1470686E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490217 magnetization
Broyden mixing:
rms(total) = 0.28970E-02 rms(broyden)= 0.28722E-02
rms(prec ) = 0.33397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
7.1699 3.3446 2.3586 1.2899 1.2899 1.4721 1.4721 1.4245 1.1724 1.1724
1.0706 1.0706 0.8256 0.8256 0.6893 0.6893 0.4402 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20987.70726109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14577440
PAW double counting = 18942.34883540 -18797.87670175
entropy T*S EENTRO = 0.03979908
eigenvalues EBANDS = -2153.79821025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53528007 eV
energy without entropy = -383.57507914 energy(sigma->0) = -383.54854642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2692335E-02 (-0.1659983E-04)
number of electron 183.9999963 magnetization
augmentation part 6.1490193 magnetization
Broyden mixing:
rms(total) = 0.34879E-02 rms(broyden)= 0.34689E-02
rms(prec ) = 0.39778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
7.4386 3.7777 2.1775 2.1775 1.4745 1.4745 1.1933 1.1933 1.2719 1.1348
1.0570 1.0570 0.9246 0.9246 0.7675 0.7675 0.6766 0.4402 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20987.94957668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14052494
PAW double counting = 18944.00965759 -18799.53735192
entropy T*S EENTRO = 0.04014957
eigenvalues EBANDS = -2153.55386005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53797240 eV
energy without entropy = -383.57812197 energy(sigma->0) = -383.55135559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1158872E-02 (-0.7416944E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489067 magnetization
Broyden mixing:
rms(total) = 0.74466E-03 rms(broyden)= 0.71396E-03
rms(prec ) = 0.86418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
8.0197 4.2413 2.4156 2.4156 1.4173 1.4173 1.2222 1.2222 1.3803 1.3803
1.0466 1.0466 0.8977 0.8977 0.8183 0.8183 0.7573 0.6856 0.4402 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20988.01053761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13814680
PAW double counting = 18945.30495006 -18800.83259334
entropy T*S EENTRO = 0.03995608
eigenvalues EBANDS = -2153.49153741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53913127 eV
energy without entropy = -383.57908735 energy(sigma->0) = -383.55244996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5952209E-03 (-0.5226564E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1490038 magnetization
Broyden mixing:
rms(total) = 0.18355E-02 rms(broyden)= 0.18289E-02
rms(prec ) = 0.20580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6008
8.0506 4.2640 2.4028 2.4028 1.4588 1.4588 1.1806 1.1806 1.3834 1.3834
1.0123 1.0123 0.9005 0.9005 0.9414 0.7874 0.7874 0.3676 0.4402 0.6506
0.6506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20988.02335910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13602072
PAW double counting = 18945.21788575 -18800.74523874
entropy T*S EENTRO = 0.03989948
eigenvalues EBANDS = -2153.47741876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53972649 eV
energy without entropy = -383.57962597 energy(sigma->0) = -383.55302632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7478378E-04 (-0.4201541E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1490097 magnetization
Broyden mixing:
rms(total) = 0.54448E-03 rms(broyden)= 0.53508E-03
rms(prec ) = 0.60501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
8.4295 4.9281 2.5912 2.5912 1.7457 1.7457 1.4308 1.4308 1.1457 1.1457
0.9770 0.9770 1.1063 1.1063 0.8169 0.8169 0.9267 0.9267 0.6955 0.6955
0.4402 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20988.03636998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13632449
PAW double counting = 18944.83875912 -18800.36628720
entropy T*S EENTRO = 0.03998336
eigenvalues EBANDS = -2153.46469521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53980128 eV
energy without entropy = -383.57978464 energy(sigma->0) = -383.55312906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3245928E-03 (-0.1985499E-05)
number of electron 183.9999963 magnetization
augmentation part 6.1489046 magnetization
Broyden mixing:
rms(total) = 0.29777E-03 rms(broyden)= 0.29682E-03
rms(prec ) = 0.34076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6697
8.5615 5.2143 2.7226 2.5832 1.7879 1.7879 1.4034 1.4034 1.1260 1.1260
1.1556 1.1556 0.9957 0.9957 0.9796 0.7855 0.7855 0.8221 0.8221 0.6903
0.6903 0.4402 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20988.05221751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13624972
PAW double counting = 18944.32423426 -18799.85200844
entropy T*S EENTRO = 0.03997773
eigenvalues EBANDS = -2153.44884577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54012587 eV
energy without entropy = -383.58010360 energy(sigma->0) = -383.55345178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6158611E-04 (-0.2292854E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489128 magnetization
Broyden mixing:
rms(total) = 0.23614E-03 rms(broyden)= 0.23588E-03
rms(prec ) = 0.26787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
8.6460 5.3939 2.8542 2.5445 1.7685 1.7685 1.3608 1.3608 1.0916 1.0916
1.1905 1.1905 1.0400 1.0400 1.0821 0.9597 0.9597 0.8073 0.8073 0.8931
0.6937 0.6937 0.3676 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20988.05202709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13619915
PAW double counting = 18944.37006470 -18799.89774629
entropy T*S EENTRO = 0.03998841
eigenvalues EBANDS = -2153.44915050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54018746 eV
energy without entropy = -383.58017587 energy(sigma->0) = -383.55351693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5911162E-04 (-0.2309021E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489449 magnetization
Broyden mixing:
rms(total) = 0.11690E-03 rms(broyden)= 0.11667E-03
rms(prec ) = 0.14808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6934
8.7689 5.6026 3.1986 2.3885 1.8345 1.7440 1.7440 1.3577 1.3577 1.1025
1.1025 1.2776 1.2776 1.0766 1.0766 0.8032 0.8032 0.8971 0.8971 0.9140
0.9140 0.6938 0.6938 0.3676 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20988.04954118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13612998
PAW double counting = 18944.39895041 -18799.92657137
entropy T*S EENTRO = 0.03998798
eigenvalues EBANDS = -2153.45168654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54024657 eV
energy without entropy = -383.58023455 energy(sigma->0) = -383.55357589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4225468E-04 (-0.1363128E-06)
number of electron 183.9999963 magnetization
augmentation part 6.1489455 magnetization
Broyden mixing:
rms(total) = 0.10895E-03 rms(broyden)= 0.10874E-03
rms(prec ) = 0.12294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
8.8283 5.9078 3.5282 2.4053 2.4053 1.8134 1.3404 1.3404 1.0869 1.0869
1.2834 1.2834 1.3917 1.3917 0.9996 0.9996 0.9911 0.9911 0.8089 0.8089
0.8645 0.8645 0.6930 0.6930 0.3676 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20988.05429143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13630825
PAW double counting = 18944.34665343 -18799.87429122
entropy T*S EENTRO = 0.03999077
eigenvalues EBANDS = -2153.44714278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54028882 eV
energy without entropy = -383.58027959 energy(sigma->0) = -383.55361908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2194857E-04 (-0.7216210E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489519 magnetization
Broyden mixing:
rms(total) = 0.94650E-04 rms(broyden)= 0.94582E-04
rms(prec ) = 0.10289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7500
8.9240 6.2640 4.0405 2.5223 2.5223 1.8185 1.8185 1.3420 1.3420 1.1043
1.1043 1.3038 1.3038 1.2087 1.2087 1.0404 1.0404 0.3676 0.4402 0.8044
0.8044 0.9097 0.9097 0.8597 0.8597 0.6931 0.6931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20988.05077757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13618472
PAW double counting = 18944.33555866 -18799.86317098
entropy T*S EENTRO = 0.03998646
eigenvalues EBANDS = -2153.45057622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54031077 eV
energy without entropy = -383.58029723 energy(sigma->0) = -383.55363959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8409015E-05 (-0.4022986E-07)
number of electron 183.9999963 magnetization
augmentation part 6.1489519 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14651.07077856
-Hartree energ DENC = -20988.05133852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13620468
PAW double counting = 18944.29341357 -18799.82103694
entropy T*S EENTRO = 0.03998457
eigenvalues EBANDS = -2153.45003069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54031918 eV
energy without entropy = -383.58030375 energy(sigma->0) = -383.55364737
--------------------------------------------------------------------------------------------------------
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 -57.6030 2 -57.5261 3 -57.9106 4 -57.7044 5 -57.6247
6 -58.0315 7 -93.1713 8 -93.4708 9 -93.2833 10 -92.9980
11 -92.9549 12 -93.2444 13 -93.6007 14 -93.2834 15 -93.0173
16 -93.1581 17 -79.4750 18 -79.9113 19 -80.4042 20 -80.1609
21 -79.5658 22 -79.9214 23 -80.5166 24 -80.2980 25 -72.1649
26 -72.3497 27 -72.4889 28 -72.1389 29 -72.6263 30 -72.3898
31 -41.7081 32 -41.6271 33 -43.5339 34 -41.3369 35 -41.2837
36 -41.3676 37 -41.7071 38 -41.7421 39 -41.6821 40 -44.7555
41 -44.5884 42 -40.0411 43 -39.9414 44 -40.0044 45 -39.9946
46 -39.9100 47 -39.9897 48 -43.0642 49 -43.0757 50 -43.1871
51 -43.1979 52 -41.8305 53 -41.7344 54 -43.6371 55 -41.4585
56 -41.4007 57 -41.4704 58 -41.8176 59 -41.8694 60 -41.8020
61 -44.8254 62 -44.7279 63 -40.0587 64 -40.0058 65 -40.0918
66 -40.0605 67 -40.1187 68 -40.1366 69 -43.3397 70 -43.3324
71 -43.1004 72 -43.1054
E-fermi : -5.3388 XC(G=0): -1.0405 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0771 2.00000
2 -24.9171 2.00000
3 -24.5134 2.00000
4 -24.4142 2.00000
5 -24.2625 2.00000
6 -24.2059 2.00000
7 -23.7349 2.00000
8 -23.6816 2.00000
9 -20.8216 2.00000
10 -20.6751 2.00000
11 -20.5392 2.00000
12 -20.4905 2.00000
13 -19.7879 2.00000
14 -19.7257 2.00000
15 -17.3300 2.00000
16 -17.2214 2.00000
17 -16.8383 2.00000
18 -16.7339 2.00000
19 -16.4365 2.00000
20 -16.3464 2.00000
21 -13.7441 2.00000
22 -13.7321 2.00000
23 -13.4643 2.00000
24 -13.3304 2.00000
25 -13.0091 2.00000
26 -12.9665 2.00000
27 -12.5500 2.00000
28 -12.4126 2.00000
29 -12.4089 2.00000
30 -12.3293 2.00000
31 -11.8239 2.00000
32 -11.7539 2.00000
33 -11.7294 2.00000
34 -11.6034 2.00000
35 -11.5096 2.00000
36 -11.4761 2.00000
37 -10.7200 2.00000
38 -10.6312 2.00000
39 -10.3185 2.00000
40 -10.2266 2.00000
41 -10.0421 2.00000
42 -9.9842 2.00000
43 -9.8856 2.00000
44 -9.8101 2.00000
45 -9.8004 2.00000
46 -9.7800 2.00000
47 -9.7095 2.00000
48 -9.6303 2.00000
49 -9.5502 2.00000
50 -9.4974 2.00000
51 -9.3742 2.00000
52 -9.3356 2.00000
53 -9.2757 2.00000
54 -9.1778 2.00000
55 -9.1673 2.00000
56 -9.1053 2.00000
57 -8.8437 2.00000
58 -8.8077 2.00000
59 -8.7529 2.00000
60 -8.7038 2.00000
61 -8.6335 2.00000
62 -8.4838 2.00000
63 -8.3172 2.00000
64 -8.2566 2.00000
65 -8.2224 2.00000
66 -8.1440 2.00000
67 -8.0311 2.00000
68 -8.0207 2.00000
69 -7.8615 2.00000
70 -7.7881 2.00000
71 -7.7346 2.00000
72 -7.5592 2.00000
73 -7.4842 2.00000
74 -7.3970 2.00000
75 -7.3254 2.00000
76 -7.2481 2.00000
77 -7.2071 2.00000
78 -7.1275 2.00000
79 -7.0818 2.00000
80 -7.0139 2.00000
81 -6.8797 2.00000
82 -6.8418 2.00000
83 -6.7242 2.00000
84 -6.6655 2.00000
85 -6.2576 2.00000
86 -6.2509 2.00000
87 -6.0466 2.00001
88 -6.0280 2.00001
89 -5.8029 2.00497
90 -5.5639 2.06747
91 -5.5221 2.02841
92 -5.4731 1.89913
93 -0.9385 -0.00000
94 -0.7309 -0.00000
95 -0.5411 -0.00000
96 -0.4656 -0.00000
97 -0.2899 -0.00000
98 -0.2771 -0.00000
99 -0.1168 -0.00000
100 -0.0491 -0.00000
101 0.0370 0.00000
102 0.1958 0.00000
103 0.2180 0.00000
104 0.2428 0.00000
105 0.2932 0.00000
106 0.3501 0.00000
107 0.4059 0.00000
108 0.4287 0.00000
109 0.4715 0.00000
110 0.4818 0.00000
111 0.5279 0.00000
112 0.5806 0.00000
113 0.6059 0.00000
114 0.6632 0.00000
115 0.7101 0.00000
116 0.7137 0.00000
117 0.7429 0.00000
118 0.7728 0.00000
119 0.8147 0.00000
120 0.8340 0.00000
121 0.8501 0.00000
122 0.8804 0.00000
123 0.9175 0.00000
124 0.9240 0.00000
125 0.9964 0.00000
126 1.0156 0.00000
127 1.0627 0.00000
128 1.0696 0.00000
129 1.0895 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 18.002 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 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -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 -3.080 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.080 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 3041.34977 5492.97432 6116.73425 998.57991 1052.87272 -875.37494
Hartree 5122.13476 7517.87130 8348.04368 769.57955 889.36623 -834.23111
E(xc) -724.05586 -723.59346 -724.07169 0.71063 0.40586 0.00687
Local -10144.23675-14973.44282-16469.12170 -1725.76421 -1929.15286 1721.98395
n-local -63.44853 -63.58050 -66.47185 0.26534 0.49027 1.16854
augment 10.07335 9.31801 11.91752 -2.12216 -0.59349 -0.49549
Kinetic 2734.21134 2716.65413 2758.77790 -41.24077 -13.21845 -12.98737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2091823 -11.0362679 -11.4291405 0.0082952 0.1702828 0.0704450
in kB -1.9954553 -1.9646731 -2.0346122 0.0014767 0.0303137 0.0125406
external PRESSURE = -1.9982469 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 0.182E+00 -.337E+01 0.201E-03 0.524E-04 -.664E-05
-.275E+02 0.125E+03 -.771E+02 0.258E+02 -.123E+03 0.764E+02 0.175E+01 -.246E+01 0.780E+00 0.251E-03 0.198E-04 0.120E-03
-.492E+02 0.116E+02 0.429E+02 0.470E+02 -.977E+01 -.425E+02 0.226E+01 -.180E+01 -.392E+00 0.117E-03 0.569E-04 -.278E-05
-.629E+02 -.884E+01 0.122E+03 0.618E+02 0.733E+01 -.119E+03 0.114E+01 0.150E+01 -.327E+01 -.647E-05 0.577E-04 0.566E-04
0.882E+02 0.403E+02 -.647E+02 -.852E+02 -.404E+02 0.638E+02 -.303E+01 0.129E+00 0.834E+00 0.422E-05 0.287E-04 0.880E-04
0.119E+03 0.875E+02 0.717E+02 -.116E+03 -.873E+02 -.709E+02 -.293E+01 -.221E+00 -.835E+00 0.535E-04 0.608E-04 0.619E-04
0.976E+01 0.212E+02 -.208E+01 -.618E+01 -.214E+02 0.203E+01 -.357E+01 0.173E+00 0.530E-01 0.254E-03 0.799E-04 0.613E-04
0.289E+01 -.246E+02 0.583E+02 -.234E+01 0.212E+02 -.591E+02 -.548E+00 0.339E+01 0.833E+00 0.164E-03 -.148E-04 -.694E-05
0.174E+03 -.127E+03 -.125E+02 -.176E+03 0.129E+03 0.131E+02 0.233E+01 -.204E+01 -.590E+00 0.690E-05 0.296E-03 0.534E-04
0.910E+02 0.758E+02 -.134E+03 -.913E+02 -.767E+02 0.136E+03 0.376E+00 0.874E+00 -.224E+01 -.889E-04 0.188E-05 0.207E-03
0.619E+02 0.183E+03 -.161E+02 -.613E+02 -.186E+03 0.154E+02 -.562E+00 0.234E+01 0.677E+00 0.716E-04 -.206E-03 0.217E-03
0.373E+01 0.359E+02 0.682E+01 -.599E+01 -.382E+02 -.706E+01 0.226E+01 0.236E+01 0.237E+00 -.106E-04 0.129E-04 0.866E-04
0.142E+02 0.503E+02 0.765E+02 -.167E+02 -.483E+02 -.774E+02 0.250E+01 -.197E+01 0.916E+00 -.181E-04 0.529E-04 0.977E-04
-.229E+03 0.134E+02 -.188E+02 0.232E+03 -.134E+02 0.197E+02 -.333E+01 0.143E-01 -.851E+00 0.365E-04 0.182E-03 0.625E-04
-.141E+02 -.737E+02 -.133E+03 0.133E+02 0.742E+02 0.135E+03 0.916E+00 -.451E+00 -.229E+01 0.545E-04 -.885E-05 -.107E-03
-.954E+01 -.175E+03 0.178E+02 0.875E+01 0.176E+03 -.187E+02 0.773E+00 -.157E+01 0.971E+00 0.277E-04 -.478E-04 -.179E-04
0.108E+03 -.186E+03 -.276E+03 -.133E+03 0.185E+03 0.304E+03 0.251E+02 0.153E+01 -.286E+02 0.308E-03 0.187E-04 0.672E-04
0.143E+03 -.410E+01 0.483E+02 -.142E+03 -.577E+01 -.593E+02 -.101E+01 0.987E+01 0.110E+02 0.380E-03 0.255E-03 0.116E-03
-.148E+02 -.250E+03 -.160E+03 -.144E+02 0.242E+03 0.178E+03 0.292E+02 0.799E+01 -.173E+02 0.235E-03 -.577E-04 -.152E-04
0.766E+02 -.232E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.356E+02 -.119E+02 0.701E+01 0.183E-03 -.149E-03 0.827E-04
-.219E+03 0.142E+03 -.254E+03 0.237E+03 -.125E+03 0.283E+03 -.180E+02 -.173E+02 -.290E+02 -.281E-04 0.330E-04 0.124E-03
-.877E+02 -.566E+02 0.222E+02 0.753E+02 0.677E+02 -.285E+02 0.123E+02 -.111E+02 0.633E+01 0.114E-03 0.212E-03 0.128E-03
-.924E+02 0.252E+03 -.141E+03 0.968E+02 -.228E+03 0.166E+03 -.437E+01 -.246E+02 -.252E+02 -.173E-04 0.418E-04 0.150E-03
-.202E+03 0.182E+03 0.204E+03 0.235E+03 -.192E+03 -.190E+03 -.333E+02 0.106E+02 -.143E+02 -.608E-04 0.592E-04 0.769E-04
0.128E+03 0.631E+02 -.543E+02 -.128E+03 -.646E+02 0.549E+02 -.279E+00 0.155E+01 -.631E+00 0.434E-04 0.590E-04 0.205E-03
0.102E+03 0.131E+03 0.161E+03 -.997E+02 -.146E+03 -.159E+03 -.234E+01 0.151E+02 -.269E+01 -.351E-04 0.469E-04 -.882E-04
0.207E+03 -.309E+02 -.701E+02 -.207E+03 0.213E+02 0.794E+02 -.326E+00 0.960E+01 -.934E+01 -.208E-03 0.125E-03 -.215E-04
-.108E+03 -.945E+02 -.409E+02 0.109E+03 0.953E+02 0.409E+02 -.619E+00 -.800E+00 -.878E-01 0.123E-03 0.125E-03 0.643E-04
-.819E+02 -.126E+03 0.177E+03 0.742E+02 0.139E+03 -.177E+03 0.763E+01 -.131E+02 -.459E+00 -.107E-03 0.101E-03 0.184E-03
-.172E+03 -.921E+02 -.125E+03 0.162E+03 0.960E+02 0.136E+03 0.102E+02 -.391E+01 -.110E+02 -.250E-03 -.706E-04 -.142E-03
0.194E+02 0.432E+02 0.690E+02 -.196E+02 -.471E+02 -.726E+02 0.117E+00 0.384E+01 0.360E+01 0.506E-04 0.732E-05 -.206E-04
0.650E+02 -.536E+02 0.447E+02 -.686E+02 0.571E+02 -.463E+02 0.360E+01 -.352E+01 0.161E+01 0.398E-04 0.131E-04 -.513E-05
-.394E+02 -.849E+02 -.285E+02 0.452E+02 0.903E+02 0.270E+02 -.581E+01 -.540E+01 0.144E+01 0.478E-04 0.365E-05 0.107E-04
0.209E+01 0.715E+02 0.270E+02 -.258E+01 -.756E+02 -.305E+02 0.484E+00 0.404E+01 0.350E+01 0.563E-04 -.886E-05 0.147E-04
0.122E+02 0.436E+02 -.719E+02 -.140E+02 -.454E+02 0.767E+02 0.184E+01 0.179E+01 -.474E+01 0.499E-04 -.949E-05 0.608E-04
-.536E+02 0.151E+02 -.303E+02 0.588E+02 -.141E+02 0.310E+02 -.522E+01 -.102E+01 -.650E+00 0.579E-04 0.568E-05 0.340E-04
-.518E+02 -.340E+02 0.765E+01 0.565E+02 0.366E+02 -.768E+01 -.469E+01 -.261E+01 0.282E-01 0.704E-05 0.329E-06 0.907E-06
-.294E+00 0.333E+02 0.646E+02 0.116E+00 -.363E+02 -.691E+02 0.178E+00 0.300E+01 0.443E+01 0.237E-04 0.225E-04 0.854E-06
-.983E+01 0.346E+02 -.417E+02 0.100E+02 -.380E+02 0.460E+02 -.181E+00 0.337E+01 -.423E+01 0.271E-04 0.245E-04 -.904E-06
-.733E+02 -.913E+02 -.356E+02 0.797E+02 0.965E+02 0.371E+02 -.636E+01 -.511E+01 -.150E+01 0.455E-04 -.497E-05 0.719E-05
-.734E+02 -.475E+02 0.712E+02 0.805E+02 0.491E+02 -.751E+02 -.715E+01 -.161E+01 0.388E+01 0.304E-04 -.328E-04 0.147E-04
0.296E+02 -.470E+02 -.379E+02 -.299E+02 0.489E+02 0.403E+02 0.311E+00 -.192E+01 -.241E+01 0.854E-05 0.463E-04 0.301E-04
0.517E+02 -.357E+02 0.375E+02 -.533E+02 0.368E+02 -.399E+02 0.159E+01 -.110E+01 0.242E+01 -.283E-04 0.515E-04 -.114E-04
0.322E+02 0.506E+02 -.233E+02 -.330E+02 -.536E+02 0.236E+02 0.818E+00 0.299E+01 -.288E+00 0.533E-06 -.737E-05 0.204E-04
0.208E+01 -.337E+01 -.554E+02 -.634E+00 0.437E+01 0.580E+02 -.144E+01 -.990E+00 -.256E+01 0.340E-04 0.780E-05 0.450E-04
-.185E+02 0.493E+02 -.138E+02 0.214E+02 -.502E+02 0.146E+02 -.284E+01 0.910E+00 -.778E+00 0.624E-04 -.331E-04 0.536E-04
0.394E+02 0.564E+02 -.505E+01 -.414E+02 -.586E+02 0.568E+01 0.204E+01 0.225E+01 -.629E+00 -.124E-04 -.363E-04 0.281E-04
-.354E+02 -.108E+02 0.613E+02 0.410E+02 0.141E+02 -.643E+02 -.566E+01 -.328E+01 0.300E+01 0.128E-03 0.719E-04 -.802E-04
0.832E+02 0.128E+01 0.624E+02 -.892E+02 0.109E+00 -.660E+02 0.602E+01 -.139E+01 0.365E+01 -.133E-03 0.355E-04 -.844E-04
0.333E+02 -.777E+02 -.370E+02 -.334E+02 0.845E+02 0.396E+02 0.682E-01 -.674E+01 -.262E+01 -.233E-04 0.270E-04 -.593E-05
0.833E+02 0.416E+01 0.468E+02 -.881E+02 -.505E+01 -.520E+02 0.487E+01 0.896E+00 0.523E+01 -.412E-04 0.234E-04 -.171E-04
0.199E+02 -.350E+02 0.672E+02 -.226E+02 0.380E+02 -.705E+02 0.273E+01 -.306E+01 0.328E+01 -.142E-04 0.314E-04 -.467E-05
-.824E+02 -.491E+01 0.437E+02 0.875E+02 0.542E+01 -.451E+02 -.507E+01 -.517E+00 0.143E+01 0.190E-05 0.173E-04 0.139E-04
-.309E+02 0.101E+03 -.195E+02 0.306E+02 -.109E+03 0.175E+02 0.280E+00 0.780E+01 0.200E+01 -.410E-05 -.209E-05 0.278E-04
0.412E+02 -.194E+02 0.295E+02 -.440E+02 0.227E+02 -.327E+02 0.282E+01 -.324E+01 0.324E+01 -.547E-06 0.209E-04 0.434E-05
0.149E+02 -.951E+01 -.736E+02 -.151E+02 0.116E+02 0.785E+02 0.204E+00 -.211E+01 -.495E+01 0.658E-06 0.114E-04 0.409E-04
0.462E+02 0.605E+02 -.201E+02 -.487E+02 -.652E+02 0.203E+02 0.249E+01 0.474E+01 -.226E+00 0.227E-05 -.254E-05 0.289E-04
0.374E+02 0.753E+02 0.156E+02 -.389E+02 -.804E+02 -.159E+02 0.141E+01 0.518E+01 0.335E+00 0.160E-04 0.323E-05 0.134E-04
0.365E+02 -.807E+01 0.674E+02 -.379E+02 0.104E+02 -.720E+02 0.142E+01 -.233E+01 0.459E+01 0.501E-05 0.321E-04 -.118E-04
0.585E+02 0.244E+01 -.244E+02 -.616E+02 -.226E+00 0.283E+02 0.304E+01 -.222E+01 -.387E+01 0.216E-05 0.262E-04 0.311E-04
-.221E+02 0.126E+03 -.137E+02 0.229E+02 -.134E+03 0.136E+02 -.844E+00 0.824E+01 0.990E-01 0.266E-06 -.328E-05 0.308E-04
0.161E+02 0.295E+02 0.111E+03 -.193E+02 -.303E+02 -.118E+03 0.316E+01 0.787E+00 0.763E+01 -.288E-04 0.550E-05 -.424E-04
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.228E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.635E-05 0.313E-04 -.521E-05
-.689E+02 0.217E+01 0.334E+02 0.708E+02 -.219E+01 -.358E+02 -.197E+01 0.144E-01 0.237E+01 -.140E-04 0.343E-04 0.288E-04
0.115E+02 -.509E+02 -.263E+02 -.132E+02 0.535E+02 0.265E+02 0.169E+01 -.255E+01 -.264E+00 0.154E-04 -.403E-04 -.240E-04
0.197E+01 0.145E+02 -.518E+02 -.302E+01 -.167E+02 0.537E+02 0.104E+01 0.220E+01 -.194E+01 0.489E-05 0.203E-04 -.344E-04
0.254E+02 -.327E+02 0.130E+01 -.283E+02 0.327E+02 -.107E+01 0.298E+01 0.970E-02 -.237E+00 0.294E-04 -.338E-05 -.338E-05
-.229E+02 -.640E+02 0.746E+00 0.239E+02 0.668E+02 -.215E+00 -.103E+01 -.285E+01 -.534E+00 -.970E-05 -.526E-04 0.922E-06
0.202E+02 0.333E+02 0.659E+02 -.238E+02 -.387E+02 -.692E+02 0.357E+01 0.535E+01 0.327E+01 0.970E-05 0.562E-04 0.442E-04
-.890E+02 -.247E+02 0.535E+02 0.958E+02 0.253E+02 -.561E+02 -.671E+01 -.619E+00 0.266E+01 -.728E-04 -.209E-05 0.556E-04
-.780E+02 0.419E+02 -.376E+02 0.825E+02 -.471E+02 0.395E+02 -.449E+01 0.522E+01 -.196E+01 -.706E-04 0.237E-04 -.475E-04
-.669E+02 -.724E+02 0.138E+02 0.704E+02 0.779E+02 -.166E+02 -.355E+01 -.552E+01 0.278E+01 -.677E-04 -.654E-04 -.896E-05
-----------------------------------------------------------------------------------------------
-.432E+02 0.219E+02 0.931E+02 -.568E-13 0.242E-12 -.451E-12 0.432E+02 -.219E+02 -.931E+02 0.203E-02 0.178E-02 0.214E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58977 11.00444 6.33258 0.000458 0.002375 -0.000905
10.96687 8.82454 8.53014 0.001013 -0.000898 0.001062
13.71667 10.69883 6.17491 -0.001565 0.003348 -0.000029
17.67033 6.64832 4.64562 0.001385 -0.005274 -0.002109
15.75081 7.48977 6.95040 -0.000972 -0.005075 -0.001458
15.36421 4.65424 4.02259 -0.001957 -0.001080 -0.000651
10.01808 10.34423 7.99887 -0.001758 0.000948 0.005795
12.24490 11.85014 6.26887 0.005409 0.015929 0.004370
6.86058 10.01700 8.33808 0.006448 -0.000270 0.001484
5.19004 8.35723 10.18677 0.002436 0.007732 -0.003296
6.73811 7.04293 7.84986 -0.003683 0.006083 -0.003633
17.52802 7.31745 6.40128 -0.006833 -0.000737 -0.001295
17.19059 4.86684 4.37555 -0.002771 0.001231 -0.003153
19.51822 9.71509 6.90566 0.002312 0.012476 -0.002055
19.24654 11.89136 8.96637 0.035911 0.009729 0.005433
18.33411 12.41065 6.12656 -0.012906 -0.001897 0.056343
10.11617 11.54990 9.12775 -0.008461 -0.012059 0.001394
8.43079 9.90686 7.87827 -0.003249 -0.000365 -0.000244
12.29535 12.73402 7.69782 -0.005478 -0.000611 -0.004399
12.25483 12.87058 4.95341 -0.013212 -0.000915 0.019969
18.38925 6.33795 7.42103 0.007209 -0.019977 -0.007276
18.20533 8.81999 6.47528 0.003426 -0.001544 0.002640
17.64427 4.09455 5.79108 0.003516 -0.011290 0.004469
18.08088 4.12461 3.17823 -0.007424 -0.004869 -0.016303
6.27165 8.44275 8.80970 -0.001308 0.003831 0.000171
6.77463 7.29393 6.14658 -0.015519 -0.000566 -0.000045
3.76495 9.32422 10.08058 -0.006204 -0.008482 -0.011647
19.05193 11.33667 7.31098 -0.010177 0.008713 -0.037898
18.66998 12.02197 4.48338 -0.061661 -0.003507 0.008899
20.83018 12.28856 9.51623 0.047090 0.024214 -0.015258
10.57669 10.19556 5.58231 0.004185 -0.001518 0.000973
9.84000 11.74586 6.00276 -0.005204 -0.001162 -0.000122
10.82876 12.19291 8.93121 0.012992 0.011142 -0.001872
10.86685 8.00462 7.80263 -0.001253 -0.001171 0.001167
10.58723 8.46299 9.49783 0.000994 0.001206 -0.000294
12.03835 9.04402 8.65371 -0.000729 -0.001936 0.000882
14.67113 11.24973 6.16506 -0.000299 0.006103 -0.001137
13.67379 10.08557 5.26147 0.000407 0.001388 -0.005881
13.74323 10.01643 7.03692 -0.006738 0.004869 0.002652
13.05082 13.32317 7.85065 0.000112 0.005323 0.000707
13.10547 13.04193 4.52098 0.007797 0.005902 -0.006958
6.68776 10.93009 9.50831 0.000982 -0.000115 -0.001760
6.09572 10.54842 7.17241 -0.001320 0.002400 -0.003455
4.80417 6.92312 10.31008 -0.001520 -0.001749 0.000875
5.88165 8.84360 11.41490 0.005272 0.005239 0.004680
8.11568 6.60840 8.22286 0.002146 -0.002061 -0.002828
5.74441 5.97421 8.15483 0.000287 0.003493 -0.003201
7.56890 7.77039 5.72644 0.000502 0.004179 -0.004186
5.92016 7.50479 5.63565 0.010359 0.004311 0.002531
3.75947 10.27627 10.43596 0.002748 0.009507 0.000370
3.08454 9.20393 9.33415 0.006696 0.004604 0.010465
17.08795 7.28412 3.95666 0.000589 0.002029 0.002639
18.73006 6.75147 4.35193 0.002865 -0.001657 -0.001892
18.33979 5.39517 7.15816 0.005255 0.008958 0.006260
15.17991 8.14891 6.27999 0.003489 -0.008454 -0.001612
15.71229 7.92181 7.96214 -0.000372 -0.008121 -0.002067
15.24590 6.51229 6.98536 0.005467 -0.003461 0.002238
15.08648 3.59148 3.95373 0.001541 -0.003200 0.000671
15.08546 5.13703 3.07233 -0.007880 -0.001998 0.000662
14.75252 5.11123 4.81499 -0.001869 -0.002370 0.001820
17.73282 3.12828 5.75627 0.003571 0.008414 -0.002281
17.68662 4.04698 2.29583 0.007452 0.002773 0.017864
20.17928 9.14171 8.11550 0.000993 -0.005029 -0.001097
20.46905 9.70892 5.75493 -0.002673 -0.004718 0.002456
18.42134 13.13176 9.06324 -0.009433 0.015125 -0.004443
18.75568 10.83119 9.88823 -0.010757 -0.025173 0.016869
16.84079 12.39783 6.24021 0.018940 0.001009 -0.000727
18.84507 13.78789 6.39411 -0.000251 -0.008486 -0.003551
18.17449 11.25919 4.02985 -0.028831 -0.023096 -0.022165
19.61451 12.09683 4.11810 0.086123 0.004122 -0.029863
21.47242 11.54295 9.77930 -0.028284 0.033098 -0.012610
21.33972 13.06986 9.10490 -0.035828 -0.056910 0.036844
-----------------------------------------------------------------------------------
total drift: 0.001603 0.025139 0.002835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5403191796 eV
energy without entropy= -383.5803037504 energy(sigma->0) = -383.55364737
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.912
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 1.949
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 1.896
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 4.199
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 2.199 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
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 0.155 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 0.166
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): 312.289
User time (sec): 307.482
System time (sec): 4.807
Elapsed time (sec): 312.525
Maximum memory used (kb): 2933948.
Average memory used (kb): N/A
Minor page faults: 252434
Major page faults: 0
Voluntary context switches: 5285