./iterations/neb0_image07_iter4_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 23:05:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.639 0.482- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.546 0.582 0.484- 55 1.08 56 1.10 57 1.11 12 1.85
6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.363 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.474 0.365- 45 1.49 44 1.50 27 1.71 25 1.73
11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.603 0.576 0.434- 22 1.65 21 1.66 5 1.85 4 1.88
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.285 0.523 0.191- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.98 12 1.66
22 0.622 0.501 0.458- 12 1.65 14 1.65
23 0.635 0.715 0.327- 61 0.97 13 1.68
24 0.687 0.767 0.453- 62 0.97 13 1.67
25 0.398 0.476 0.407- 10 1.73 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.473 0.554 0.371- 51 1.03 50 1.03 10 1.71
28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76
29 0.598 0.386 0.642- 70 1.02 69 1.02 16 1.73
30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.72
31 0.206 0.498 0.389- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.160- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.294- 3 1.10
39 0.162 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.275- 9 1.49
43 0.362 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.50
45 0.455 0.457 0.269- 10 1.49
46 0.346 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.569 0.326- 27 1.03
51 0.480 0.576 0.431- 27 1.03
52 0.638 0.641 0.555- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.613 0.626 0.302- 21 0.98
55 0.546 0.572 0.555- 5 1.08
56 0.525 0.545 0.452- 5 1.10
57 0.531 0.632 0.472- 5 1.11
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.555- 6 1.10
60 0.560 0.752 0.467- 6 1.10
61 0.644 0.753 0.289- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.645 0.418 0.334- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.613 0.221 0.364- 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)
0.218023920 0.526326310 0.330825840
0.270003070 0.396167040 0.281948120
0.139806500 0.455116920 0.232074060
0.642185480 0.639464460 0.481814920
0.546357110 0.581802270 0.484295260
0.592219480 0.776589490 0.481735620
0.271989210 0.489360430 0.289017410
0.171338930 0.534847810 0.249840960
0.363437380 0.538494440 0.365040370
0.452244110 0.473996000 0.365422560
0.377724040 0.421518500 0.489631030
0.602730950 0.575693720 0.434299850
0.639813910 0.726132530 0.437057480
0.632925730 0.422932550 0.430268970
0.568181180 0.321388920 0.359862550
0.562819060 0.367503270 0.554428060
0.284589990 0.522533510 0.191210330
0.311938410 0.509649370 0.359959270
0.195836420 0.560665810 0.155534050
0.135989810 0.595970010 0.276707020
0.600302400 0.583902070 0.324248760
0.622339780 0.500988260 0.458236830
0.635458380 0.715364750 0.326540750
0.687405250 0.767478170 0.452684050
0.398246170 0.475634520 0.406629640
0.348687610 0.459222650 0.574847540
0.473471050 0.553514730 0.370655930
0.587678790 0.370948780 0.448765070
0.598290570 0.386324850 0.642000700
0.603072670 0.258986760 0.322664180
0.206429590 0.497724380 0.389308000
0.225865700 0.577153140 0.355009630
0.259033770 0.542549150 0.160480250
0.264854220 0.373210950 0.347831090
0.301734230 0.377165410 0.255176810
0.243235920 0.379058350 0.237262180
0.113288310 0.461281900 0.182020120
0.124274230 0.437350880 0.294249280
0.162219350 0.415311020 0.208446200
0.177362570 0.583741850 0.112322170
0.107620800 0.583623940 0.302791590
0.379821360 0.558523780 0.275137870
0.362299650 0.597400940 0.426106030
0.476657140 0.421765700 0.418431660
0.454751780 0.456740830 0.269053510
0.346310520 0.372263680 0.449201020
0.417268990 0.387189540 0.528761000
0.317062590 0.475726380 0.563939600
0.364679570 0.489620250 0.618871790
0.497428450 0.568812770 0.325951290
0.479617990 0.576163160 0.430909210
0.638012300 0.641022500 0.554944920
0.676223850 0.620693930 0.469422840
0.612705600 0.626328820 0.302476040
0.545861840 0.571930410 0.555325250
0.524656230 0.544670050 0.452230260
0.531213040 0.631823220 0.472231040
0.591463350 0.827010480 0.452354670
0.594274650 0.782102880 0.554672340
0.560144320 0.752418440 0.466533500
0.643519900 0.752774110 0.288596770
0.687762610 0.802534410 0.497303070
0.644524210 0.417981210 0.333607390
0.672162920 0.402663320 0.485147620
0.526315220 0.289631160 0.392837340
0.559918250 0.364516040 0.280360770
0.525829120 0.416916350 0.561260430
0.545774960 0.298130930 0.566720280
0.604759740 0.434911460 0.656905750
0.625220130 0.357161160 0.655042320
0.627739500 0.269997760 0.278438460
0.612672030 0.221187450 0.363889570
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)
0.21802392 0.52632631 0.33082584
0.27000307 0.39616704 0.28194812
0.13980650 0.45511692 0.23207406
0.64218548 0.63946446 0.48181492
0.54635711 0.58180227 0.48429526
0.59221948 0.77658949 0.48173562
0.27198921 0.48936043 0.28901741
0.17133893 0.53484781 0.24984096
0.36343738 0.53849444 0.36504037
0.45224411 0.47399600 0.36542256
0.37772404 0.42151850 0.48963103
0.60273095 0.57569372 0.43429985
0.63981391 0.72613253 0.43705748
0.63292573 0.42293255 0.43026897
0.56818118 0.32138892 0.35986255
0.56281906 0.36750327 0.55442806
0.28458999 0.52253351 0.19121033
0.31193841 0.50964937 0.35995927
0.19583642 0.56066581 0.15553405
0.13598981 0.59597001 0.27670702
0.60030240 0.58390207 0.32424876
0.62233978 0.50098826 0.45823683
0.63545838 0.71536475 0.32654075
0.68740525 0.76747817 0.45268405
0.39824617 0.47563452 0.40662964
0.34868761 0.45922265 0.57484754
0.47347105 0.55351473 0.37065593
0.58767879 0.37094878 0.44876507
0.59829057 0.38632485 0.64200070
0.60307267 0.25898676 0.32266418
0.20642959 0.49772438 0.38930800
0.22586570 0.57715314 0.35500963
0.25903377 0.54254915 0.16048025
0.26485422 0.37321095 0.34783109
0.30173423 0.37716541 0.25517681
0.24323592 0.37905835 0.23726218
0.11328831 0.46128190 0.18202012
0.12427423 0.43735088 0.29424928
0.16221935 0.41531102 0.20844620
0.17736257 0.58374185 0.11232217
0.10762080 0.58362394 0.30279159
0.37982136 0.55852378 0.27513787
0.36229965 0.59740094 0.42610603
0.47665714 0.42176570 0.41843166
0.45475178 0.45674083 0.26905351
0.34631052 0.37226368 0.44920102
0.41726899 0.38718954 0.52876100
0.31706259 0.47572638 0.56393960
0.36467957 0.48962025 0.61887179
0.49742845 0.56881277 0.32595129
0.47961799 0.57616316 0.43090921
0.63801230 0.64102250 0.55494492
0.67622385 0.62069393 0.46942284
0.61270560 0.62632882 0.30247604
0.54586184 0.57193041 0.55532525
0.52465623 0.54467005 0.45223026
0.53121304 0.63182322 0.47223104
0.59146335 0.82701048 0.45235467
0.59427465 0.78210288 0.55467234
0.56014432 0.75241844 0.46653350
0.64351990 0.75277411 0.28859677
0.68776261 0.80253441 0.49730307
0.64452421 0.41798121 0.33360739
0.67216292 0.40266332 0.48514762
0.52631522 0.28963116 0.39283734
0.55991825 0.36451604 0.28036077
0.52582912 0.41691635 0.56126043
0.54577496 0.29813093 0.56672028
0.60475974 0.43491146 0.65690575
0.62522013 0.35716116 0.65504232
0.62773950 0.26999776 0.27843846
0.61267203 0.22118745 0.36388957
position of ions in cartesian coordinates (Angst):
6.54071760 10.52652620 4.96238760
8.10009210 7.92334080 4.22922180
4.19419500 9.10233840 3.48111090
19.26556440 12.78928920 7.22722380
16.39071330 11.63604540 7.26442890
17.76658440 15.53178980 7.22603430
8.15967630 9.78720860 4.33526115
5.14016790 10.69695620 3.74761440
10.90312140 10.76988880 5.47560555
13.56732330 9.47992000 5.48133840
11.33172120 8.43037000 7.34446545
18.08192850 11.51387440 6.51449775
19.19441730 14.52265060 6.55586220
18.98777190 8.45865100 6.45403455
17.04543540 6.42777840 5.39793825
16.88457180 7.35006540 8.31642090
8.53769970 10.45067020 2.86815495
9.35815230 10.19298740 5.39938905
5.87509260 11.21331620 2.33301075
4.07969430 11.91940020 4.15060530
18.00907200 11.67804140 4.86373140
18.67019340 10.01976520 6.87355245
19.06375140 14.30729500 4.89811125
20.62215750 15.34956340 6.79026075
11.94738510 9.51269040 6.09944460
10.46062830 9.18445300 8.62271310
14.20413150 11.07029460 5.55983895
17.63036370 7.41897560 6.73147605
17.94871710 7.72649700 9.63001050
18.09218010 5.17973520 4.83996270
6.19288770 9.95448760 5.83962000
6.77597100 11.54306280 5.32514445
7.77101310 10.85098300 2.40720375
7.94562660 7.46421900 5.21746635
9.05202690 7.54330820 3.82765215
7.29707760 7.58116700 3.55893270
3.39864930 9.22563800 2.73030180
3.72822690 8.74701760 4.41373920
4.86658050 8.30622040 3.12669300
5.32087710 11.67483700 1.68483255
3.22862400 11.67247880 4.54187385
11.39464080 11.17047560 4.12706805
10.86898950 11.94801880 6.39159045
14.29971420 8.43531400 6.27647490
13.64255340 9.13481660 4.03580265
10.38931560 7.44527360 6.73801530
12.51806970 7.74379080 7.93141500
9.51187770 9.51452760 8.45909400
10.94038710 9.79240500 9.28307685
14.92285350 11.37625540 4.88926935
14.38853970 11.52326320 6.46363815
19.14036900 12.82045000 8.32417380
20.28671550 12.41387860 7.04134260
18.38116800 12.52657640 4.53714060
16.37585520 11.43860820 8.32987875
15.73968690 10.89340100 6.78345390
15.93639120 12.63646440 7.08346560
17.74390050 16.54020960 6.78532005
17.82823950 15.64205760 8.32008510
16.80432960 15.04836880 6.99800250
19.30559700 15.05548220 4.32895155
20.63287830 16.05068820 7.45954605
19.33572630 8.35962420 5.00411085
20.16488760 8.05326640 7.27721430
15.78945660 5.79262320 5.89256010
16.79754750 7.29032080 4.20541155
15.77487360 8.33832700 8.41890645
16.37324880 5.96261860 8.50080420
18.14279220 8.69822920 9.85358625
18.75660390 7.14322320 9.82563480
18.83218500 5.39995520 4.17657690
18.38016090 4.42374900 5.45834355
--------------------------------------------------------------------------------------------------------
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 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2400
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451633E+04 (-0.4423743E+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 = 15097.21667204
-Hartree energ DENC = -20612.68562581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47972284
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04109894
eigenvalues EBANDS = -1103.18657531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.63304701 eV
energy without entropy = 1451.67414595 energy(sigma->0) = 1451.64674666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222119E+04 (-0.1146831E+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 = 15097.21667204
-Hartree energ DENC = -20612.68562581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47972284
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05838403
eigenvalues EBANDS = -2325.40488196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.51422333 eV
energy without entropy = 229.45583930 energy(sigma->0) = 229.49476199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5900654E+03 (-0.5867106E+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 = 15097.21667204
-Hartree energ DENC = -20612.68562581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47972284
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04165309
eigenvalues EBANDS = -2915.45350646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.55113210 eV
energy without entropy = -360.59278520 energy(sigma->0) = -360.56501647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7204556E+02 (-0.7176156E+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 = 15097.21667204
-Hartree energ DENC = -20612.68562581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47972284
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03998010
eigenvalues EBANDS = -2987.49739724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.59669588 eV
energy without entropy = -432.63667598 energy(sigma->0) = -432.61002258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1628479E+01 (-0.1625695E+01)
number of electron 183.9999950 magnetization
augmentation part 8.2783524 magnetization
Broyden mixing:
rms(total) = 0.42595E+01 rms(broyden)= 0.42570E+01
rms(prec ) = 0.44187E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -20612.68562581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.47972284
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04026536
eigenvalues EBANDS = -2989.12616155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.22517494 eV
energy without entropy = -434.26544029 energy(sigma->0) = -434.23859672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4569847E+02 (-0.1466810E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3887829 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21040.11017732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.65357101
PAW double counting = 10130.68230906 -9985.18467117
entropy T*S EENTRO = 0.05296897
eigenvalues EBANDS = -2536.07907938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.52670119 eV
energy without entropy = -388.57967016 energy(sigma->0) = -388.54435752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456565E+01 (-0.1330591E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1000739 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21183.64222418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.81536422
PAW double counting = 15044.11434179 -14899.34581934
entropy T*S EENTRO = 0.03798981
eigenvalues EBANDS = -2396.50816593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.07013598 eV
energy without entropy = -385.10812580 energy(sigma->0) = -385.08279925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1435370E+01 (-0.2222357E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1935668 magnetization
Broyden mixing:
rms(total) = 0.43282E+00 rms(broyden)= 0.43275E+00
rms(prec ) = 0.45195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.2552 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21257.66750423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78728668
PAW double counting = 17286.03285306 -17141.47962710
entropy T*S EENTRO = 0.04060026
eigenvalues EBANDS = -2324.80675239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63476607 eV
energy without entropy = -383.67536633 energy(sigma->0) = -383.64829949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5552304E+00 (-0.8898046E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1672797 magnetization
Broyden mixing:
rms(total) = 0.12584E+00 rms(broyden)= 0.12571E+00
rms(prec ) = 0.14573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
2.2750 1.1580 0.9686 0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21340.19024788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85964368
PAW double counting = 18950.25681176 -18806.00557930
entropy T*S EENTRO = 0.03824911
eigenvalues EBANDS = -2245.49679064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07953563 eV
energy without entropy = -383.11778475 energy(sigma->0) = -383.09228534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5261205E-01 (-0.4722474E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1580279 magnetization
Broyden mixing:
rms(total) = 0.79491E-01 rms(broyden)= 0.79383E-01
rms(prec ) = 0.96100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
2.2874 1.2469 0.8435 0.9325 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21360.07010057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37255581
PAW double counting = 19022.71470761 -18878.43205056
entropy T*S EENTRO = 0.03211141
eigenvalues EBANDS = -2226.10252493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02692359 eV
energy without entropy = -383.05903500 energy(sigma->0) = -383.03762739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3059115E-01 (-0.4473323E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1546211 magnetization
Broyden mixing:
rms(total) = 0.67288E-01 rms(broyden)= 0.67228E-01
rms(prec ) = 0.83211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.2876 1.2557 0.8861 0.8861 0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21372.48133819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63528902
PAW double counting = 19045.29952297 -18900.98280587
entropy T*S EENTRO = 0.04356256
eigenvalues EBANDS = -2213.96894056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99633243 eV
energy without entropy = -383.03989499 energy(sigma->0) = -383.01085329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1464841E-01 (-0.8979787E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1528057 magnetization
Broyden mixing:
rms(total) = 0.63834E-01 rms(broyden)= 0.63714E-01
rms(prec ) = 0.77446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.1739 2.1739 1.1155 1.1155 0.7781 0.7781 0.5524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21382.11385430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80618813
PAW double counting = 19042.22088571 -18897.87971729
entropy T*S EENTRO = 0.04683883
eigenvalues EBANDS = -2204.52040274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98168402 eV
energy without entropy = -383.02852285 energy(sigma->0) = -382.99729696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2261011E-01 (-0.3409849E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1516081 magnetization
Broyden mixing:
rms(total) = 0.72477E-01 rms(broyden)= 0.72417E-01
rms(prec ) = 0.83274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.3512 2.3512 1.1356 1.1356 0.9115 0.6829 0.6829 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21402.51724848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11846948
PAW double counting = 19009.97390479 -18865.56804694
entropy T*S EENTRO = 0.05238175
eigenvalues EBANDS = -2184.47691215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95907391 eV
energy without entropy = -383.01145566 energy(sigma->0) = -382.97653449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.3216344E-02 (-0.1402780E-01)
number of electron 183.9999952 magnetization
augmentation part 6.1529589 magnetization
Broyden mixing:
rms(total) = 0.45601E-01 rms(broyden)= 0.45278E-01
rms(prec ) = 0.55138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
2.5039 2.5039 1.0980 1.0980 0.8763 0.8763 0.6259 0.6259 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21411.02078408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23866806
PAW double counting = 19001.57985943 -18857.15875846
entropy T*S EENTRO = 0.05421367
eigenvalues EBANDS = -2176.10743383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95585757 eV
energy without entropy = -383.01007124 energy(sigma->0) = -382.97392879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2095220E-02 (-0.1204308E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1499758 magnetization
Broyden mixing:
rms(total) = 0.40240E-01 rms(broyden)= 0.40175E-01
rms(prec ) = 0.46978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.5822 2.5822 1.0782 1.0782 1.0704 1.0704 0.5743 0.5743 0.6117 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21418.90342209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36074005
PAW double counting = 18999.27443070 -18854.84479035
entropy T*S EENTRO = 0.05038821
eigenvalues EBANDS = -2168.34948651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95376235 eV
energy without entropy = -383.00415055 energy(sigma->0) = -382.97055842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.2216236E-02 (-0.1025112E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1483782 magnetization
Broyden mixing:
rms(total) = 0.30120E-01 rms(broyden)= 0.30057E-01
rms(prec ) = 0.37215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
3.1976 2.5022 1.1465 1.1465 1.0637 1.0637 0.9643 0.5916 0.5916 0.4757
0.3063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21424.19023079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41926571
PAW double counting = 18991.86761822 -18847.43229410
entropy T*S EENTRO = 0.05254508
eigenvalues EBANDS = -2163.13126035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95597858 eV
energy without entropy = -383.00852367 energy(sigma->0) = -382.97349361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4398388E-02 (-0.1119879E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1476355 magnetization
Broyden mixing:
rms(total) = 0.15828E-01 rms(broyden)= 0.15726E-01
rms(prec ) = 0.20297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
3.4049 2.4799 1.2916 1.2916 1.0225 1.0225 1.1397 0.9238 0.5922 0.5922
0.4321 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21434.06931276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52743229
PAW double counting = 18980.98119850 -18836.53352846
entropy T*S EENTRO = 0.05055352
eigenvalues EBANDS = -2153.37509771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96037697 eV
energy without entropy = -383.01093050 energy(sigma->0) = -382.97722815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9328479E-02 (-0.7022612E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1469846 magnetization
Broyden mixing:
rms(total) = 0.26843E-01 rms(broyden)= 0.26769E-01
rms(prec ) = 0.30980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
4.0563 2.4599 1.8862 1.1024 1.1024 1.1099 1.1099 0.8369 0.8369 0.6036
0.6036 0.4218 0.3066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21439.86347055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56819134
PAW double counting = 18974.43865820 -18829.98936494
entropy T*S EENTRO = 0.04996965
eigenvalues EBANDS = -2147.63206680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96970545 eV
energy without entropy = -383.01967510 energy(sigma->0) = -382.98636200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9009896E-02 (-0.7677168E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1476853 magnetization
Broyden mixing:
rms(total) = 0.87803E-02 rms(broyden)= 0.86357E-02
rms(prec ) = 0.10689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
4.5292 2.5075 1.6508 1.6508 1.0321 1.0321 1.1096 1.1096 0.9047 0.6039
0.6039 0.6540 0.4181 0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21446.46771876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59797445
PAW double counting = 18967.07285043 -18822.61853103
entropy T*S EENTRO = 0.05102472
eigenvalues EBANDS = -2141.07269279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97871535 eV
energy without entropy = -383.02974006 energy(sigma->0) = -382.99572358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5947596E-02 (-0.1406193E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1479532 magnetization
Broyden mixing:
rms(total) = 0.99839E-02 rms(broyden)= 0.99710E-02
rms(prec ) = 0.11472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
5.3161 2.5245 2.1760 1.4885 1.0411 1.0411 1.1724 1.1724 0.6040 0.6040
0.8193 0.7290 0.7290 0.4206 0.3064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21449.14164852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60682177
PAW double counting = 18965.10974615 -18820.65400637
entropy T*S EENTRO = 0.05132364
eigenvalues EBANDS = -2138.41527725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98466294 eV
energy without entropy = -383.03598659 energy(sigma->0) = -383.00177082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6050953E-02 (-0.5064839E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1470171 magnetization
Broyden mixing:
rms(total) = 0.59741E-02 rms(broyden)= 0.59687E-02
rms(prec ) = 0.69627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
6.0029 2.7561 2.4379 1.3207 1.3207 1.2226 0.9773 0.9773 0.8824 0.8824
0.6051 0.6051 0.7368 0.7368 0.4205 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21451.38287864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61386144
PAW double counting = 18967.50451787 -18823.04998254
entropy T*S EENTRO = 0.05105005
eigenvalues EBANDS = -2136.18565972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99071389 eV
energy without entropy = -383.04176394 energy(sigma->0) = -383.00773058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4028069E-02 (-0.2217856E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1471306 magnetization
Broyden mixing:
rms(total) = 0.28683E-02 rms(broyden)= 0.28613E-02
rms(prec ) = 0.35452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
6.5783 3.1023 2.4204 1.5504 1.5504 1.1091 1.1091 1.0836 0.9637 0.9637
0.6048 0.6048 0.7802 0.7802 0.6542 0.4203 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21452.42946403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61123569
PAW double counting = 18969.82080778 -18825.36649651
entropy T*S EENTRO = 0.05087965
eigenvalues EBANDS = -2135.14008219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99474196 eV
energy without entropy = -383.04562162 energy(sigma->0) = -383.01170185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4424101E-02 (-0.2960089E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1470335 magnetization
Broyden mixing:
rms(total) = 0.36817E-02 rms(broyden)= 0.36663E-02
rms(prec ) = 0.41647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
7.1610 3.4369 2.2464 2.2464 1.2821 1.2821 1.1746 1.1746 0.6048 0.6048
0.9073 0.9073 0.8803 0.8074 0.8074 0.7723 0.4205 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.11494359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60554318
PAW double counting = 18972.58398460 -18828.13000129
entropy T*S EENTRO = 0.05061612
eigenvalues EBANDS = -2134.45274272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99916607 eV
energy without entropy = -383.04978219 energy(sigma->0) = -383.01603811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2623751E-02 (-0.1437349E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1471584 magnetization
Broyden mixing:
rms(total) = 0.13713E-02 rms(broyden)= 0.13654E-02
rms(prec ) = 0.15960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
7.5433 3.8756 2.3548 2.3548 1.4787 1.4787 1.1350 1.1350 0.9650 0.9650
0.6048 0.6048 0.9495 0.9495 0.7742 0.7742 0.6910 0.4205 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.38799376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59983731
PAW double counting = 18973.81124623 -18829.35668838
entropy T*S EENTRO = 0.05076783
eigenvalues EBANDS = -2134.17733668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00178982 eV
energy without entropy = -383.05255765 energy(sigma->0) = -383.01871243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1236761E-02 (-0.5972398E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1471453 magnetization
Broyden mixing:
rms(total) = 0.12628E-02 rms(broyden)= 0.12606E-02
rms(prec ) = 0.14238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5659
7.7455 4.2607 2.4647 2.4647 1.4537 1.4537 1.2079 1.2079 0.6048 0.6048
0.9643 0.9643 1.0488 0.9561 0.9561 0.7640 0.7640 0.7048 0.4205 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.50591500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59763154
PAW double counting = 18974.13468033 -18829.68013264
entropy T*S EENTRO = 0.05081535
eigenvalues EBANDS = -2134.05848380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00302658 eV
energy without entropy = -383.05384193 energy(sigma->0) = -383.01996503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5751296E-03 (-0.2228781E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1471116 magnetization
Broyden mixing:
rms(total) = 0.49133E-03 rms(broyden)= 0.48753E-03
rms(prec ) = 0.60646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6010
8.1191 4.6553 2.5612 2.5612 1.5807 1.5807 0.6048 0.6048 1.2144 1.2144
0.9663 0.9663 1.1089 1.1089 1.0003 0.7836 0.7836 0.7397 0.7397 0.4205
0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.54793184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59685376
PAW double counting = 18974.04770553 -18829.59323922
entropy T*S EENTRO = 0.05081380
eigenvalues EBANDS = -2134.01618139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00360171 eV
energy without entropy = -383.05441551 energy(sigma->0) = -383.02053964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3279795E-03 (-0.1114321E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1470714 magnetization
Broyden mixing:
rms(total) = 0.50237E-03 rms(broyden)= 0.50071E-03
rms(prec ) = 0.58547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6482
8.2689 5.1854 2.7494 2.7494 1.8586 1.8586 1.2284 1.2284 0.6048 0.6048
0.9701 0.9701 1.1320 1.0493 1.0493 0.8916 0.8916 0.7691 0.7691 0.7058
0.4205 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.58565978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59657034
PAW double counting = 18973.91516048 -18829.46073749
entropy T*S EENTRO = 0.05076700
eigenvalues EBANDS = -2133.97840789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00392969 eV
energy without entropy = -383.05469669 energy(sigma->0) = -383.02085202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2177364E-03 (-0.9175799E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1470708 magnetization
Broyden mixing:
rms(total) = 0.46738E-03 rms(broyden)= 0.46579E-03
rms(prec ) = 0.52374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
8.4309 5.5000 2.6982 2.6982 1.8301 1.8301 1.3617 1.3617 1.1871 1.1871
0.6048 0.6048 0.9609 0.9609 1.0326 1.0326 0.8053 0.8053 0.8357 0.8357
0.7259 0.4205 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.60536448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59643740
PAW double counting = 18973.54638001 -18829.09193007
entropy T*S EENTRO = 0.05079812
eigenvalues EBANDS = -2133.95884604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00414742 eV
energy without entropy = -383.05494554 energy(sigma->0) = -383.02108013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6157261E-04 (-0.2665692E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1470732 magnetization
Broyden mixing:
rms(total) = 0.26777E-03 rms(broyden)= 0.26766E-03
rms(prec ) = 0.30212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
8.4787 5.5546 2.7479 2.7479 1.9910 1.9910 1.4014 1.4014 1.2515 1.2515
0.6048 0.6048 0.9662 0.9662 1.0188 1.0188 0.8255 0.8255 0.9198 0.8002
0.8002 0.7052 0.4205 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.61350139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59628558
PAW double counting = 18973.58303081 -18829.12863956
entropy T*S EENTRO = 0.05078798
eigenvalues EBANDS = -2133.95055005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00420900 eV
energy without entropy = -383.05499697 energy(sigma->0) = -383.02113832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4799287E-04 (-0.1681086E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1470782 magnetization
Broyden mixing:
rms(total) = 0.15236E-03 rms(broyden)= 0.15174E-03
rms(prec ) = 0.17591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
8.6521 5.9693 3.3802 2.5456 2.0655 2.0655 1.6903 1.6903 1.1792 1.1792
0.6048 0.6048 1.2218 0.9643 0.9643 1.0347 1.0347 0.8227 0.8227 0.9179
0.7727 0.7727 0.7122 0.4205 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.62518326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59634345
PAW double counting = 18973.44731000 -18828.99292599
entropy T*S EENTRO = 0.05077683
eigenvalues EBANDS = -2133.93895567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00425699 eV
energy without entropy = -383.05503382 energy(sigma->0) = -383.02118260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3098341E-04 (-0.1306365E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1470713 magnetization
Broyden mixing:
rms(total) = 0.13179E-03 rms(broyden)= 0.13128E-03
rms(prec ) = 0.14957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
8.7055 6.3243 3.8822 2.4732 2.4732 1.9452 1.9452 1.2984 1.2984 1.2485
1.2485 0.6048 0.6048 0.9660 0.9660 1.1705 1.0443 1.0443 0.3065 0.4205
0.8661 0.8661 0.8144 0.8144 0.7258 0.7421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.63421492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59643207
PAW double counting = 18973.36682341 -18828.91244388
entropy T*S EENTRO = 0.05078058
eigenvalues EBANDS = -2133.93004287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00428797 eV
energy without entropy = -383.05506855 energy(sigma->0) = -383.02121483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1708212E-04 (-0.7125272E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1470727 magnetization
Broyden mixing:
rms(total) = 0.99838E-04 rms(broyden)= 0.99591E-04
rms(prec ) = 0.10907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
8.7464 6.7091 4.2791 2.6226 2.6226 1.8320 1.6307 1.6307 1.4684 1.4684
0.6048 0.6048 1.1418 1.1418 0.9655 0.9655 1.0923 1.0923 0.3065 0.4205
0.9902 0.8186 0.8186 0.8518 0.8518 0.7148 0.7772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.64058268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59649030
PAW double counting = 18973.38498520 -18828.93060308
entropy T*S EENTRO = 0.05078677
eigenvalues EBANDS = -2133.92375921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00430505 eV
energy without entropy = -383.05509182 energy(sigma->0) = -383.02123398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8377279E-05 (-0.4093452E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1470727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15097.21667204
-Hartree energ DENC = -21453.64302870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59648730
PAW double counting = 18973.42438659 -18828.97000329
entropy T*S EENTRO = 0.05078636
eigenvalues EBANDS = -2133.92131933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00431343 eV
energy without entropy = -383.05509979 energy(sigma->0) = -383.02124222
--------------------------------------------------------------------------------------------------------
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 -57.5770 2 -57.4156 3 -57.9577 4 -57.6516 5 -57.5336
6 -58.0347 7 -93.0619 8 -93.5144 9 -93.0508 10 -92.7815
11 -92.7423 12 -93.2028 13 -93.5879 14 -93.1205 15 -92.7967
16 -92.7556 17 -79.3591 18 -79.7110 19 -80.4220 20 -80.2398
21 -79.5718 22 -79.8104 23 -80.5143 24 -80.3091 25 -71.9671
26 -72.1562 27 -72.3351 28 -71.9007 29 -72.1170 30 -72.2734
31 -41.6938 32 -41.5992 33 -43.4053 34 -41.2081 35 -41.1645
36 -41.2731 37 -41.7544 38 -41.7898 39 -41.7233 40 -44.7514
41 -44.6872 42 -39.7446 43 -39.7255 44 -39.7385 45 -39.7669
46 -39.6917 47 -39.7592 48 -42.8658 49 -42.8856 50 -42.9180
51 -43.0946 52 -41.7683 53 -41.6892 54 -43.5713 55 -41.5777
56 -41.5897 57 -41.5496 58 -41.8288 59 -41.8577 60 -41.8088
61 -44.8296 62 -44.7461 63 -39.9175 64 -39.8099 65 -39.8131
66 -39.7959 67 -39.7152 68 -39.7784 69 -42.8791 70 -42.8873
71 -42.9898 72 -43.0056
E-fermi : -5.1419 XC(G=0): -1.0219 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0741 2.00000
2 -25.0008 2.00000
3 -24.5276 2.00000
4 -24.4457 2.00000
5 -24.1787 2.00000
6 -24.0587 2.00000
7 -23.6644 2.00000
8 -23.5259 2.00000
9 -20.6761 2.00000
10 -20.4801 2.00000
11 -20.3308 2.00000
12 -20.2806 2.00000
13 -19.5639 2.00000
14 -19.5246 2.00000
15 -17.3214 2.00000
16 -17.2189 2.00000
17 -16.8889 2.00000
18 -16.6904 2.00000
19 -16.4805 2.00000
20 -16.2663 2.00000
21 -13.7309 2.00000
22 -13.5894 2.00000
23 -13.3804 2.00000
24 -13.2290 2.00000
25 -12.8361 2.00000
26 -12.7317 2.00000
27 -12.5776 2.00000
28 -12.5068 2.00000
29 -12.2799 2.00000
30 -12.1543 2.00000
31 -11.7064 2.00000
32 -11.6681 2.00000
33 -11.4042 2.00000
34 -11.3991 2.00000
35 -11.2805 2.00000
36 -11.2760 2.00000
37 -10.5721 2.00000
38 -10.5200 2.00000
39 -10.2542 2.00000
40 -10.1730 2.00000
41 -10.0491 2.00000
42 -9.9156 2.00000
43 -9.8766 2.00000
44 -9.7759 2.00000
45 -9.7283 2.00000
46 -9.6647 2.00000
47 -9.6240 2.00000
48 -9.5454 2.00000
49 -9.4363 2.00000
50 -9.4140 2.00000
51 -9.3290 2.00000
52 -9.2284 2.00000
53 -9.1714 2.00000
54 -9.0868 2.00000
55 -9.0596 2.00000
56 -8.9230 2.00000
57 -8.8268 2.00000
58 -8.6974 2.00000
59 -8.6351 2.00000
60 -8.6270 2.00000
61 -8.4757 2.00000
62 -8.4578 2.00000
63 -8.2118 2.00000
64 -8.1494 2.00000
65 -8.1137 2.00000
66 -8.0555 2.00000
67 -7.9177 2.00000
68 -7.9006 2.00000
69 -7.8574 2.00000
70 -7.7814 2.00000
71 -7.5382 2.00000
72 -7.4572 2.00000
73 -7.4380 2.00000
74 -7.3412 2.00000
75 -7.1985 2.00000
76 -7.1197 2.00000
77 -7.0362 2.00000
78 -7.0185 2.00000
79 -6.8857 2.00000
80 -6.8453 2.00000
81 -6.8039 2.00000
82 -6.7213 2.00000
83 -6.7177 2.00000
84 -6.5558 2.00000
85 -6.1338 2.00000
86 -6.0348 2.00000
87 -5.9410 2.00000
88 -5.8832 2.00000
89 -5.3573 2.06277
90 -5.3403 2.04861
91 -5.3142 2.00832
92 -5.2713 1.88030
93 -0.8369 -0.00000
94 -0.7555 -0.00000
95 -0.3817 -0.00000
96 -0.2788 -0.00000
97 -0.1816 -0.00000
98 -0.1085 -0.00000
99 -0.0377 -0.00000
100 0.0129 -0.00000
101 0.1581 -0.00000
102 0.2650 0.00000
103 0.2827 0.00000
104 0.3445 0.00000
105 0.3860 0.00000
106 0.4178 0.00000
107 0.5310 0.00000
108 0.5624 0.00000
109 0.5866 0.00000
110 0.6225 0.00000
111 0.6727 0.00000
112 0.6836 0.00000
113 0.6988 0.00000
114 0.7138 0.00000
115 0.7493 0.00000
116 0.7952 0.00000
117 0.8143 0.00000
118 0.8302 0.00000
119 0.8583 0.00000
120 0.8716 0.00000
121 0.9168 0.00000
122 0.9273 0.00000
123 0.9592 0.00000
124 1.0636 0.00000
125 1.0826 0.00000
126 1.0876 0.00000
127 1.1000 0.00000
128 1.1368 0.00000
129 1.1515 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.101 0.204 -0.036 0.015 0.032 -0.006
-3.069 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4918.61183 4455.46048 5723.13161 712.06028 -461.69879 1282.80703
Hartree 6863.26546 6597.58527 7992.79152 609.51372 -391.24056 1227.34223
E(xc) -723.99141 -724.48497 -724.20780 0.28200 -0.29509 0.08555
Local -13771.87460-13042.75554-15684.87775 -1314.42793 830.87379 -2511.91422
n-local -64.87347 -62.55797 -64.78686 -0.41867 -0.28613 -2.16663
augment 10.88732 10.18337 10.09566 -0.32080 1.45785 0.00082
Kinetic 2747.38939 2743.10266 2724.90614 -6.13253 21.46652 5.39686
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8227431 -10.7039558 -10.1847318 0.5560758 0.2775932 1.5516389
in kB -1.3926024 -1.9055150 -1.8130829 0.0989924 0.0494171 0.2762223
external PRESSURE = -1.7037335 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.106E+03 -.101E+03 0.295E+02 0.103E+03 -.115E+01 0.137E+01 0.329E+01 0.857E-04 -.469E-04 0.340E-04
0.615E+02 0.183E+03 0.283E+02 -.612E+02 -.180E+03 -.280E+02 -.299E+00 -.301E+01 -.264E+00 0.902E-04 0.570E-04 0.743E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.165E+01 -.260E+01 -.246E+00 0.682E-04 0.360E-04 0.227E-04
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0.481E+02 -.739E+02 -.107E+03 -.454E+02 0.730E+02 0.105E+03 -.258E+01 0.137E+01 0.141E+01 -.138E-03 0.945E-04 -.673E-05
0.501E+02 -.154E+03 -.632E+02 -.479E+02 0.152E+03 0.620E+02 -.222E+01 0.165E+01 0.125E+01 -.430E-04 -.109E-03 0.563E-04
0.885E+02 0.550E+02 -.586E+00 -.907E+02 -.569E+02 -.999E+00 0.214E+01 0.183E+01 0.157E+01 0.349E-04 -.521E-04 0.593E-04
0.120E+03 0.230E+02 -.217E+02 -.120E+03 -.259E+02 0.233E+02 0.149E+00 0.287E+01 -.164E+01 0.626E-04 -.320E-04 0.395E-04
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-.487E+02 -.551E+02 -.451E+02 0.471E+02 0.578E+02 0.460E+02 0.185E+01 -.267E+01 -.993E+00 -.112E-03 0.218E-03 -.830E-04
-.461E+02 -.919E+02 -.558E+02 0.440E+02 0.915E+02 0.585E+02 0.203E+01 0.384E+00 -.265E+01 -.525E-04 -.638E-04 -.315E-04
-.218E+03 0.103E+03 0.513E+02 0.220E+03 -.106E+03 -.527E+02 -.187E+01 0.247E+01 0.150E+01 0.306E-03 0.197E-03 -.732E-04
0.466E+02 0.107E+03 0.911E+02 -.483E+02 -.107E+03 -.929E+02 0.170E+01 0.752E+00 0.184E+01 -.347E-03 0.564E-04 -.132E-03
0.645E+02 0.118E+03 -.107E+03 -.659E+02 -.118E+03 0.108E+03 0.164E+01 0.212E+00 -.141E+01 -.270E-03 0.411E-04 0.235E-03
-.793E+02 -.655E+02 0.262E+03 0.115E+03 0.629E+02 -.273E+03 -.360E+02 0.256E+01 0.104E+02 0.560E-04 -.902E-04 0.184E-03
0.847E+02 -.557E+02 -.103E+03 -.916E+02 0.529E+02 0.121E+03 0.695E+01 0.283E+01 -.177E+02 0.328E-03 -.109E-03 0.177E-03
0.697E+02 -.111E+03 0.243E+03 -.359E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.171E+01 0.100E-03 -.139E-03 0.682E-04
0.239E+03 -.228E+03 -.517E+02 -.223E+03 0.262E+03 0.430E+02 -.158E+02 -.332E+02 0.863E+01 0.110E-03 -.104E-03 0.108E-03
-.496E+02 0.156E+02 0.301E+03 0.348E+02 -.444E+02 -.319E+03 0.147E+02 0.288E+02 0.185E+02 -.983E-04 0.806E-04 -.876E-04
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-.314E+03 -.174E+03 -.277E+02 0.341E+03 0.160E+03 0.433E+01 -.264E+02 0.139E+02 0.233E+02 -.947E-04 -.173E-03 -.615E-05
0.983E+01 0.518E+02 -.815E+01 -.102E+02 -.534E+02 0.881E+01 0.152E+00 0.163E+01 -.583E+00 -.241E-03 0.686E-04 0.294E-03
0.104E+03 0.417E+02 -.206E+03 -.103E+03 -.570E+02 0.210E+03 -.108E+01 0.153E+02 -.322E+01 0.190E-05 -.546E-04 -.867E-04
0.486E+02 -.120E+03 0.832E+02 -.619E+02 0.121E+03 -.877E+02 0.132E+02 -.193E+00 0.422E+01 -.378E-03 0.192E-05 -.511E-06
-.526E+02 0.137E+03 0.873E+00 0.516E+02 -.138E+03 -.689E+00 0.101E+01 0.734E+00 -.408E+00 -.163E-03 0.266E-03 0.670E-04
-.760E+02 0.821E+02 -.215E+03 0.624E+02 -.875E+02 0.220E+03 0.133E+02 0.530E+01 -.586E+01 0.871E-05 0.876E-04 0.958E-04
-.779E+02 0.187E+03 0.103E+03 0.642E+02 -.189E+03 -.109E+03 0.139E+02 0.127E+01 0.600E+01 -.826E-04 0.688E-04 0.118E-05
0.449E+02 0.278E+02 -.719E+02 -.465E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.202E-04 0.228E-05 0.117E-04
0.102E+02 -.738E+02 -.428E+02 -.902E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.143E-04 -.255E-04 0.141E-04
0.465E+02 -.462E+02 0.776E+02 -.526E+02 0.495E+02 -.816E+02 0.616E+01 -.334E+01 0.395E+01 -.633E-05 -.545E-05 0.361E-05
0.276E+02 0.633E+02 -.495E+02 -.283E+02 -.656E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.301E-04 0.127E-04 0.143E-04
-.351E+02 0.601E+02 0.341E+02 0.397E+02 -.620E+02 -.360E+02 -.466E+01 0.189E+01 0.197E+01 0.145E-04 0.900E-05 0.263E-04
0.503E+02 0.584E+02 0.413E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.232E-04 0.531E-05 0.127E-04
0.726E+02 0.144E+02 0.469E+02 -.764E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 0.190E-04 0.328E-05 0.517E-05
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.155E-04 0.123E-04 0.948E-05
0.375E+01 0.677E+02 0.278E+02 -.505E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.117E-04 0.136E-04 0.446E-05
0.651E+02 -.602E+02 0.934E+02 -.697E+02 0.642E+02 -.991E+02 0.458E+01 -.402E+01 0.567E+01 0.198E-04 -.223E-04 0.495E-05
0.114E+03 0.277E+00 -.450E+02 -.121E+03 -.216E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 0.153E-04 -.100E-04 0.210E-04
-.987E+01 -.346E+02 0.494E+02 0.109E+02 0.354E+02 -.523E+02 -.102E+01 -.866E+00 0.286E+01 0.120E-04 -.255E-04 0.564E-04
0.104E+02 -.630E+02 -.274E+02 -.105E+02 0.655E+02 0.293E+02 0.647E-01 -.244E+01 -.189E+01 0.201E-04 -.697E-04 0.176E-04
-.717E+01 0.414E+02 -.895E+01 0.860E+01 -.434E+02 0.105E+02 -.146E+01 0.210E+01 -.159E+01 -.110E-03 0.408E-04 -.215E-05
-.325E+01 0.233E+02 0.590E+02 0.339E+01 -.241E+02 -.621E+02 -.148E+00 0.723E+00 0.302E+01 -.573E-04 0.303E-04 0.330E-04
0.278E+02 0.604E+02 -.194E+01 -.298E+02 -.624E+02 0.694E+00 0.193E+01 0.205E+01 0.124E+01 0.243E-04 0.777E-04 0.431E-04
-.139E+02 0.447E+02 -.332E+02 0.163E+02 -.461E+02 0.345E+02 -.246E+01 0.146E+01 -.123E+01 -.101E-03 0.764E-04 -.280E-04
0.875E+02 -.191E+02 -.267E+02 -.942E+02 0.213E+02 0.256E+02 0.673E+01 -.224E+01 0.111E+01 0.189E-03 -.579E-04 0.164E-04
-.172E+02 -.432E+02 -.797E+02 0.206E+02 0.474E+02 0.844E+02 -.337E+01 -.420E+01 -.473E+01 -.928E-04 -.103E-03 -.149E-03
-.339E+02 -.382E+02 0.724E+02 0.383E+02 0.401E+02 -.768E+02 -.479E+01 -.213E+01 0.460E+01 -.110E-03 -.153E-04 0.465E-04
0.125E+02 -.550E+02 -.584E+02 -.120E+02 0.580E+02 0.639E+02 -.120E+01 -.319E+01 -.616E+01 -.816E-04 -.405E-04 -.739E-04
-.224E+02 -.113E+02 -.862E+02 0.218E+02 0.114E+02 0.914E+02 0.554E+00 -.104E+00 -.522E+01 -.157E-04 0.182E-04 0.343E-05
-.956E+02 0.156E+02 -.783E+01 0.101E+03 -.175E+02 0.698E+01 -.490E+01 0.183E+01 0.843E+00 -.163E-04 0.178E-04 -.667E-05
-.384E+02 -.636E+02 0.755E+02 0.413E+02 0.704E+02 -.783E+02 -.298E+01 -.683E+01 0.285E+01 -.194E-04 -.880E-05 -.572E-05
0.108E+02 -.606E+01 -.856E+02 -.108E+02 0.498E+01 0.917E+02 0.142E+00 0.107E+01 -.551E+01 -.381E-04 0.292E-04 0.115E-04
0.269E+02 0.240E+02 -.217E+01 -.294E+02 -.279E+02 0.547E-01 0.320E+01 0.377E+01 0.242E+01 -.739E-04 0.277E-04 -.202E-04
0.359E+02 -.711E+02 -.121E+02 -.378E+02 0.754E+02 0.114E+02 0.208E+01 -.463E+01 0.803E+00 -.356E-04 0.567E-06 0.138E-05
0.104E+02 -.827E+02 0.140E+02 -.105E+02 0.877E+02 -.162E+02 0.168E+00 -.493E+01 0.213E+01 -.107E-04 -.520E-04 0.209E-04
0.329E+01 -.364E+02 -.737E+02 -.306E+01 0.369E+02 0.790E+02 -.231E+00 -.557E+00 -.533E+01 -.135E-04 -.229E-04 0.124E-04
0.611E+02 -.166E+02 -.342E+00 -.658E+02 0.143E+02 -.759E+00 0.474E+01 0.232E+01 0.110E+01 -.295E-06 -.173E-04 0.137E-04
-.366E+02 -.895E+02 0.870E+02 0.387E+02 0.957E+02 -.921E+02 -.206E+01 -.626E+01 0.503E+01 -.172E-04 -.550E-04 0.238E-05
-.382E+02 -.906E+02 -.710E+02 0.386E+02 0.967E+02 0.767E+02 -.341E+00 -.605E+01 -.568E+01 -.119E-04 -.315E-04 0.110E-04
-.487E+02 0.155E+02 0.518E+02 0.495E+02 -.156E+02 -.548E+02 -.734E+00 0.156E+00 0.299E+01 0.447E-04 0.547E-04 -.278E-04
-.732E+02 0.259E+02 -.192E+02 0.756E+02 -.267E+02 0.209E+02 -.243E+01 0.837E+00 -.171E+01 0.544E-04 0.198E-04 0.526E-05
0.358E+02 0.467E+02 0.981E+00 -.384E+02 -.480E+02 -.427E-03 0.263E+01 0.133E+01 -.984E+00 -.107E-03 -.437E-05 0.906E-05
0.506E+01 0.308E+01 0.543E+02 -.560E+01 -.132E+01 -.568E+02 0.542E+00 -.178E+01 0.247E+01 -.581E-04 0.554E-04 -.419E-04
0.324E+02 -.531E+00 -.314E+02 -.347E+02 0.258E+01 0.316E+02 0.233E+01 -.203E+01 -.210E+00 -.804E-04 0.363E-04 0.109E-04
0.164E+02 0.593E+02 -.260E+02 -.175E+02 -.622E+02 0.264E+02 0.109E+01 0.287E+01 -.414E+00 -.535E-04 -.146E-04 0.211E-04
-.303E+02 -.576E+02 -.562E+02 0.316E+02 0.645E+02 0.579E+02 -.130E+01 -.689E+01 -.167E+01 0.297E-05 0.707E-04 0.271E-04
-.774E+02 0.581E+02 -.454E+02 0.832E+02 -.623E+02 0.469E+02 -.569E+01 0.419E+01 -.147E+01 0.474E-04 -.169E-04 0.198E-04
-.715E+02 0.124E+02 0.652E+02 0.766E+02 -.109E+02 -.699E+02 -.515E+01 -.152E+01 0.476E+01 0.625E-04 0.315E-04 -.577E-04
-.363E+02 0.840E+02 -.327E+02 0.382E+02 -.894E+02 0.370E+02 -.196E+01 0.537E+01 -.430E+01 0.145E-04 -.591E-04 0.529E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.603E+02 -.310E+02 0.128E-12 -.199E-12 -.114E-12 -.394E+02 0.603E+02 0.310E+02 -.160E-02 0.866E-03 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54072 10.52653 4.96239 0.008819 0.004277 -0.007554
8.10009 7.92334 4.22922 0.011490 0.002906 0.008140
4.19419 9.10234 3.48111 0.005019 -0.002235 0.000142
19.26556 12.78929 7.22722 0.042663 0.041469 0.018922
16.39071 11.63605 7.26443 0.094952 0.417045 -0.111552
17.76658 15.53179 7.22603 -0.002463 -0.008047 0.004803
8.15968 9.78721 4.33526 -0.023039 0.004792 -0.018514
5.14017 10.69696 3.74761 -0.003122 0.000319 -0.010253
10.90312 10.76989 5.47561 0.001948 0.020818 -0.014622
13.56732 9.47992 5.48134 -0.108083 -0.348642 -0.110031
11.33172 8.43037 7.34447 0.047442 -0.047679 -0.031862
18.08193 11.51387 6.51450 0.271053 0.038935 -0.064763
19.19442 14.52265 6.55586 -0.019095 -0.018375 -0.019894
18.98777 8.45865 6.45403 0.037240 0.078863 0.083389
17.04544 6.42778 5.39794 -0.057665 0.161398 0.090209
16.88457 7.35007 8.31642 0.194065 0.058967 0.332721
8.53770 10.45067 2.86815 0.002824 -0.026815 0.012688
9.35815 10.19299 5.39939 0.017724 0.009464 0.006692
5.87509 11.21332 2.33301 0.013744 -0.000948 0.021631
4.07969 11.91940 4.15061 0.015822 -0.005920 0.002301
18.00907 11.67804 4.86373 -0.070615 0.047642 0.105708
18.67019 10.01977 6.87355 0.032951 -0.083117 -0.023771
19.06375 14.30729 4.89811 0.003766 0.009543 -0.002264
20.62216 15.34956 6.79026 0.010323 0.022794 0.007794
11.94739 9.51269 6.09944 -0.193227 -0.030332 0.076638
10.46063 9.18445 8.62271 -0.051078 0.041606 0.043721
14.20413 11.07029 5.55984 -0.099366 0.583332 -0.297719
17.63036 7.41898 6.73148 -0.037996 -0.104256 -0.223221
17.94872 7.72650 9.63001 -0.233065 -0.064684 -0.201815
18.09218 5.17974 4.83996 0.109111 -0.115682 -0.044085
6.19289 9.95449 5.83962 -0.002515 -0.003417 0.001549
6.77597 11.54306 5.32514 0.004725 0.003321 -0.003214
7.77101 10.85098 2.40720 -0.008620 0.006291 -0.011455
7.94563 7.46422 5.21747 -0.000167 -0.003408 -0.008141
9.05203 7.54331 3.82765 -0.004692 -0.004456 0.004854
7.29708 7.58117 3.55893 -0.004322 0.000916 -0.001377
3.39865 9.22564 2.73030 -0.000141 0.003704 -0.000935
3.72823 8.74702 4.41374 -0.001867 0.002634 0.001323
4.86658 8.30622 3.12669 -0.003146 0.001711 0.002158
5.32088 11.67484 1.68483 -0.018679 0.013914 -0.016051
3.22862 11.67248 4.54187 -0.015446 -0.010609 0.010091
11.39464 11.17048 4.12707 -0.005811 -0.000777 0.009646
10.86899 11.94802 6.39159 0.005395 -0.013416 -0.005222
14.29971 8.43531 6.27647 -0.024801 0.102179 -0.060243
13.64255 9.13482 4.03580 -0.009763 -0.076377 -0.090527
10.38932 7.44527 6.73802 0.009504 0.016033 -0.000478
12.51807 7.74379 7.93142 -0.014731 0.012299 -0.015354
9.51188 9.51453 8.45909 0.011913 -0.007808 -0.001100
10.94039 9.79241 9.28308 -0.006141 -0.005825 -0.005714
14.92285 11.37626 4.88927 -0.346067 -0.168587 0.163765
14.38854 11.52326 6.46364 -0.660044 -0.117271 -0.622714
19.14037 12.82045 8.32417 0.004764 -0.005652 -0.029517
20.28672 12.41388 7.04134 0.040550 0.009580 -0.004461
18.38117 12.52658 4.53714 -0.030929 -0.049771 0.028179
16.37586 11.43861 8.32988 0.133537 -0.010702 0.567564
15.73969 10.89340 6.78345 0.691335 -0.130599 0.309302
15.93639 12.63646 7.08347 0.221067 -0.263141 0.111954
17.74390 16.54021 6.78532 0.000025 0.005088 -0.003851
17.82824 15.64206 8.32009 -0.001204 0.002882 0.003048
16.80433 15.04837 6.99800 0.007160 0.008509 0.002883
19.30560 15.05548 4.32895 -0.003806 -0.014981 0.006802
20.63288 16.05069 7.45955 0.001697 -0.003878 -0.007403
19.33573 8.35962 5.00411 -0.006580 0.000748 -0.012895
20.16489 8.05327 7.27721 -0.007586 0.013945 -0.013875
15.78946 5.79262 5.89256 0.020221 0.003690 -0.003053
16.79755 7.29032 4.20541 0.009486 -0.020781 0.031464
15.77487 8.33833 8.41891 -0.030767 0.021132 0.024003
16.37325 5.96262 8.50080 -0.014277 -0.025768 -0.009395
18.14279 8.69823 9.85359 0.021787 0.030077 0.008684
18.75660 7.14322 9.82563 0.064951 -0.023675 0.016809
18.83218 5.39996 4.17658 -0.028485 0.000498 0.009847
18.38016 4.42375 5.45834 -0.019670 0.014310 -0.020532
-----------------------------------------------------------------------------------
total drift: -0.047586 -0.010214 0.001819
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0043134321 eV
energy without entropy= -383.0550997913 energy(sigma->0) = -383.02124222
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.677 1.520 0.017 2.214
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.680 0.994 0.245 1.919
11 0.679 0.981 0.235 1.896
12 0.666 0.964 0.337 1.967
13 0.672 0.959 0.318 1.949
14 0.674 0.965 0.274 1.913
15 0.679 0.980 0.236 1.895
16 0.680 0.979 0.236 1.894
17 1.244 2.949 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.946 0.010 4.200
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.197 0.006 3.177
26 0.963 2.237 0.014 3.214
27 0.969 2.232 0.014 3.215
28 0.974 2.197 0.006 3.178
29 0.961 2.237 0.014 3.213
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.152
47 0.151 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 0.157 0.004 0.000 0.161
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.165 0.002 0.000 0.167
56 0.161 0.003 0.000 0.164
57 0.160 0.002 0.000 0.162
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 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.94
total amount of memory used by VASP MPI-rank0 563033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 693.693
User time (sec): 622.637
System time (sec): 71.057
Elapsed time (sec): 696.184
Maximum memory used (kb): 1305644.
Average memory used (kb): N/A
Minor page faults: 379531
Major page faults: 0
Voluntary context switches: 12509