./iterations/neb0_image07_iter12_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 2024.09.29 00:45:20
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- 34 1.10 35 1.10 36 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 0.640 0.482- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.547 0.583 0.485- 56 1.09 57 1.10 55 1.10 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- 17 1.65 18 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 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.365- 45 1.48 44 1.50 27 1.73 25 1.74
11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.603 0.576 0.434- 22 1.65 21 1.66 5 1.85 4 1.87
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 1.50 22 1.64 28 1.73
15 0.568 0.322 0.360- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.563 0.368 0.555- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.285 0.522 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- 14 1.64 12 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.75
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.472 0.554 0.368- 50 1.01 51 1.01 10 1.73
28 0.588 0.371 0.448- 14 1.73 15 1.75 16 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.389- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 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 0.209- 3 1.10
40 0.177 0.584 0.113- 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 0.456 0.269- 10 1.48
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 0.568 0.326- 27 1.01
51 0.478 0.576 0.428- 27 1.01
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 0.557- 5 1.10
56 0.527 0.544 0.454- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
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)
0.218146620 0.526321790 0.331002980
0.270136970 0.396161660 0.282166520
0.139933300 0.455093860 0.232274930
0.642257330 0.639616750 0.481613540
0.547235990 0.582817800 0.485469180
0.592100410 0.776602670 0.481553370
0.272093190 0.489357550 0.289222400
0.171463580 0.534816750 0.250006220
0.363565090 0.538528720 0.365181670
0.451891760 0.473234410 0.364842430
0.377847530 0.421429250 0.489882250
0.603234320 0.575932050 0.434183520
0.639685760 0.726140470 0.436804210
0.632837760 0.423033970 0.430217890
0.568061230 0.321531240 0.359795300
0.562800000 0.367564310 0.554647200
0.284688830 0.522417250 0.191398220
0.312068560 0.509674240 0.360131900
0.195969340 0.560695610 0.155758650
0.136120650 0.595901090 0.276961070
0.599958510 0.584053880 0.324460000
0.622286610 0.500875260 0.457992340
0.635335430 0.715374890 0.326328170
0.687276510 0.767542920 0.452473060
0.398037960 0.475494060 0.407084490
0.348757890 0.459216930 0.575156100
0.472070880 0.554412270 0.368107290
0.587530440 0.370842380 0.448233150
0.598085010 0.386285840 0.641440920
0.602986980 0.258845000 0.322313170
0.206553600 0.497696330 0.389491620
0.226007690 0.577142620 0.355184810
0.259162240 0.542532880 0.160641280
0.264978240 0.373168250 0.347993590
0.301851250 0.377116930 0.255407520
0.243357730 0.379043930 0.237474810
0.113413730 0.461277070 0.182217670
0.124392840 0.437341730 0.294459320
0.162338760 0.415287990 0.208656750
0.177463310 0.583740240 0.112506510
0.107733100 0.583565290 0.303024790
0.379927020 0.558502510 0.275390950
0.362439890 0.597332550 0.426275390
0.476759350 0.422136390 0.418361720
0.454867680 0.456353250 0.268738780
0.346458100 0.372275730 0.449399310
0.417385630 0.387188820 0.528881630
0.317179760 0.475701980 0.564119370
0.364783590 0.489600540 0.619058540
0.496951370 0.568407870 0.326405790
0.477636460 0.576199140 0.428103430
0.637896620 0.641018990 0.554623340
0.676229500 0.620801790 0.469214140
0.612517260 0.626227160 0.302370310
0.546182840 0.572155790 0.557332150
0.526952990 0.544017930 0.454134790
0.531550460 0.631309390 0.472528890
0.591339920 0.827036850 0.452138410
0.594147390 0.782137040 0.554493160
0.560027120 0.752474530 0.466348180
0.643392320 0.752768520 0.288397260
0.687641800 0.802572320 0.497095410
0.644390300 0.418025790 0.333407010
0.672040560 0.402741190 0.484948860
0.526232490 0.289690070 0.392646930
0.559808050 0.364503360 0.280294640
0.525688010 0.416981560 0.561297480
0.545645960 0.298095870 0.566555370
0.604637060 0.434902070 0.656734940
0.625130350 0.357192510 0.654896780
0.627598730 0.270037790 0.278207640
0.612522360 0.221185520 0.363646710
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)
0.21814662 0.52632179 0.33100298
0.27013697 0.39616166 0.28216652
0.13993330 0.45509386 0.23227493
0.64225733 0.63961675 0.48161354
0.54723599 0.58281780 0.48546918
0.59210041 0.77660267 0.48155337
0.27209319 0.48935755 0.28922240
0.17146358 0.53481675 0.25000622
0.36356509 0.53852872 0.36518167
0.45189176 0.47323441 0.36484243
0.37784753 0.42142925 0.48988225
0.60323432 0.57593205 0.43418352
0.63968576 0.72614047 0.43680421
0.63283776 0.42303397 0.43021789
0.56806123 0.32153124 0.35979530
0.56280000 0.36756431 0.55464720
0.28468883 0.52241725 0.19139822
0.31206856 0.50967424 0.36013190
0.19596934 0.56069561 0.15575865
0.13612065 0.59590109 0.27696107
0.59995851 0.58405388 0.32446000
0.62228661 0.50087526 0.45799234
0.63533543 0.71537489 0.32632817
0.68727651 0.76754292 0.45247306
0.39803796 0.47549406 0.40708449
0.34875789 0.45921693 0.57515610
0.47207088 0.55441227 0.36810729
0.58753044 0.37084238 0.44823315
0.59808501 0.38628584 0.64144092
0.60298698 0.25884500 0.32231317
0.20655360 0.49769633 0.38949162
0.22600769 0.57714262 0.35518481
0.25916224 0.54253288 0.16064128
0.26497824 0.37316825 0.34799359
0.30185125 0.37711693 0.25540752
0.24335773 0.37904393 0.23747481
0.11341373 0.46127707 0.18221767
0.12439284 0.43734173 0.29445932
0.16233876 0.41528799 0.20865675
0.17746331 0.58374024 0.11250651
0.10773310 0.58356529 0.30302479
0.37992702 0.55850251 0.27539095
0.36243989 0.59733255 0.42627539
0.47675935 0.42213639 0.41836172
0.45486768 0.45635325 0.26873878
0.34645810 0.37227573 0.44939931
0.41738563 0.38718882 0.52888163
0.31717976 0.47570198 0.56411937
0.36478359 0.48960054 0.61905854
0.49695137 0.56840787 0.32640579
0.47763646 0.57619914 0.42810343
0.63789662 0.64101899 0.55462334
0.67622950 0.62080179 0.46921414
0.61251726 0.62622716 0.30237031
0.54618284 0.57215579 0.55733215
0.52695299 0.54401793 0.45413479
0.53155046 0.63130939 0.47252889
0.59133992 0.82703685 0.45213841
0.59414739 0.78213704 0.55449316
0.56002712 0.75247453 0.46634818
0.64339232 0.75276852 0.28839726
0.68764180 0.80257232 0.49709541
0.64439030 0.41802579 0.33340701
0.67204056 0.40274119 0.48494886
0.52623249 0.28969007 0.39264693
0.55980805 0.36450336 0.28029464
0.52568801 0.41698156 0.56129748
0.54564596 0.29809587 0.56655537
0.60463706 0.43490207 0.65673494
0.62513035 0.35719251 0.65489678
0.62759873 0.27003779 0.27820764
0.61252236 0.22118552 0.36364671
position of ions in cartesian coordinates (Angst):
6.54439860 10.52643580 4.96504470
8.10410910 7.92323320 4.23249780
4.19799900 9.10187720 3.48412395
19.26771990 12.79233500 7.22420310
16.41707970 11.65635600 7.28203770
17.76301230 15.53205340 7.22330055
8.16279570 9.78715100 4.33833600
5.14390740 10.69633500 3.75009330
10.90695270 10.77057440 5.47772505
13.55675280 9.46468820 5.47263645
11.33542590 8.42858500 7.34823375
18.09702960 11.51864100 6.51275280
19.19057280 14.52280940 6.55206315
18.98513280 8.46067940 6.45326835
17.04183690 6.43062480 5.39692950
16.88400000 7.35128620 8.31970800
8.54066490 10.44834500 2.87097330
9.36205680 10.19348480 5.40197850
5.87908020 11.21391220 2.33637975
4.08361950 11.91802180 4.15441605
17.99875530 11.68107760 4.86690000
18.66859830 10.01750520 6.86988510
19.06006290 14.30749780 4.89492255
20.61829530 15.35085840 6.78709590
11.94113880 9.50988120 6.10626735
10.46273670 9.18433860 8.62734150
14.16212640 11.08824540 5.52160935
17.62591320 7.41684760 6.72349725
17.94255030 7.72571680 9.62161380
18.08960940 5.17690000 4.83469755
6.19660800 9.95392660 5.84237430
6.78023070 11.54285240 5.32777215
7.77486720 10.85065760 2.40961920
7.94934720 7.46336500 5.21990385
9.05553750 7.54233860 3.83111280
7.30073190 7.58087860 3.56212215
3.40241190 9.22554140 2.73326505
3.73178520 8.74683460 4.41688980
4.87016280 8.30575980 3.12985125
5.32389930 11.67480480 1.68759765
3.23199300 11.67130580 4.54537185
11.39781060 11.17005020 4.13086425
10.87319670 11.94665100 6.39413085
14.30278050 8.44272780 6.27542580
13.64603040 9.12706500 4.03108170
10.39374300 7.44551460 6.74098965
12.52156890 7.74377640 7.93322445
9.51539280 9.51403960 8.46179055
10.94350770 9.79201080 9.28587810
14.90854110 11.36815740 4.89608685
14.32909380 11.52398280 6.42155145
19.13689860 12.82037980 8.31935010
20.28688500 12.41603580 7.03821210
18.37551780 12.52454320 4.53555465
16.38548520 11.44311580 8.35998225
15.80858970 10.88035860 6.81202185
15.94651380 12.62618780 7.08793335
17.74019760 16.54073700 6.78207615
17.82442170 15.64274080 8.31739740
16.80081360 15.04949060 6.99522270
19.30176960 15.05537040 4.32595890
20.62925400 16.05144640 7.45643115
19.33170900 8.36051580 5.00110515
20.16121680 8.05482380 7.27423290
15.78697470 5.79380140 5.88970395
16.79424150 7.29006720 4.20441960
15.77064030 8.33963120 8.41946220
16.36937880 5.96191740 8.49833055
18.13911180 8.69804140 9.85102410
18.75391050 7.14385020 9.82345170
18.82796190 5.40075580 4.17311460
18.37567080 4.42371040 5.45470065
--------------------------------------------------------------------------------------------------------
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 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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 2394
Maximum index for augmentation-charges 1422 (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) : 0.1452415E+04 (-0.4424378E+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 = 15098.70423948
-Hartree energ DENC = -20612.65094954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49938936
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03592078
eigenvalues EBANDS = -1103.95167450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.41503620 eV
energy without entropy = 1452.45095698 energy(sigma->0) = 1452.42700979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223275E+04 (-0.1147618E+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 = 15098.70423948
-Hartree energ DENC = -20612.65094954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49938936
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05596569
eigenvalues EBANDS = -2327.31882742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.13976975 eV
energy without entropy = 229.08380407 energy(sigma->0) = 229.12111452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5902199E+03 (-0.5868175E+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 = 15098.70423948
-Hartree energ DENC = -20612.65094954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49938936
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03521504
eigenvalues EBANDS = -2917.51794325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.08009672 eV
energy without entropy = -361.11531176 energy(sigma->0) = -361.09183506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7181974E+02 (-0.7155367E+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 = 15098.70423948
-Hartree energ DENC = -20612.65094954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49938936
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03847525
eigenvalues EBANDS = -2989.34094244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.89983570 eV
energy without entropy = -432.93831095 energy(sigma->0) = -432.91266079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1621304E+01 (-0.1618607E+01)
number of electron 183.9999956 magnetization
augmentation part 8.2847186 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42639E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -20612.65094954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.49938936
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03887861
eigenvalues EBANDS = -2990.96264972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52113962 eV
energy without entropy = -434.56001823 energy(sigma->0) = -434.53409916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583434E+02 (-0.1473425E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3927780 magnetization
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21217E+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 = 15098.70423948
-Hartree energ DENC = -21040.80395880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.72253587
PAW double counting = 10140.20681841 -9994.71961274
entropy T*S EENTRO = 0.04751228
eigenvalues EBANDS = -2537.08604072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.68680062 eV
energy without entropy = -388.73431289 energy(sigma->0) = -388.70263804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3467273E+01 (-0.1320766E+01)
number of electron 183.9999960 magnetization
augmentation part 6.1034212 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21184.35822153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.90439625
PAW double counting = 15070.17138660 -14925.41790200
entropy T*S EENTRO = 0.03504828
eigenvalues EBANDS = -2397.50018029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.21952762 eV
energy without entropy = -385.25457590 energy(sigma->0) = -385.23121038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1432221E+01 (-0.2540648E+00)
number of electron 183.9999960 magnetization
augmentation part 6.1989060 magnetization
Broyden mixing:
rms(total) = 0.43394E+00 rms(broyden)= 0.43387E+00
rms(prec ) = 0.45298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2593 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21258.73602763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.87929036
PAW double counting = 17314.38684835 -17169.84963161
entropy T*S EENTRO = 0.03309858
eigenvalues EBANDS = -2325.44683003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78730692 eV
energy without entropy = -383.82040551 energy(sigma->0) = -383.79833978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5393976E+00 (-0.1398729E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1706179 magnetization
Broyden mixing:
rms(total) = 0.12330E+00 rms(broyden)= 0.12318E+00
rms(prec ) = 0.14192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
2.2911 1.1301 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21340.82058718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98748229
PAW double counting = 18988.49708332 -18844.26758433
entropy T*S EENTRO = 0.01516638
eigenvalues EBANDS = -2246.60541491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24790935 eV
energy without entropy = -383.26307574 energy(sigma->0) = -383.25296481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8432717E-01 (-0.1545866E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1605492 magnetization
Broyden mixing:
rms(total) = 0.11151E+00 rms(broyden)= 0.11143E+00
rms(prec ) = 0.12991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.2598 1.2064 0.8967 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21359.83585165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48738043
PAW double counting = 19068.12714515 -18923.86927346
entropy T*S EENTRO = 0.04678583
eigenvalues EBANDS = -2228.06571355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16358218 eV
energy without entropy = -383.21036802 energy(sigma->0) = -383.17917746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1013598E-01 (-0.5167099E-01)
number of electron 183.9999960 magnetization
augmentation part 6.1625269 magnetization
Broyden mixing:
rms(total) = 0.78736E-01 rms(broyden)= 0.78533E-01
rms(prec ) = 0.93793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
2.2665 1.3746 0.9974 0.9974 0.6822 0.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21369.67580370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62466042
PAW double counting = 19059.23017956 -18914.93283190
entropy T*S EENTRO = 0.03442989
eigenvalues EBANDS = -2218.38002555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15344620 eV
energy without entropy = -383.18787609 energy(sigma->0) = -383.16492283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2593558E-01 (-0.5904174E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1586668 magnetization
Broyden mixing:
rms(total) = 0.69714E-01 rms(broyden)= 0.69613E-01
rms(prec ) = 0.83781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
2.2677 1.3208 1.0916 1.0916 0.9435 0.5414 0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21382.00127302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88728464
PAW double counting = 19082.11859493 -18937.79455101
entropy T*S EENTRO = 0.04087017
eigenvalues EBANDS = -2206.32438141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12751063 eV
energy without entropy = -383.16838079 energy(sigma->0) = -383.14113402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5310507E-02 (-0.1151880E-01)
number of electron 183.9999960 magnetization
augmentation part 6.1584099 magnetization
Broyden mixing:
rms(total) = 0.79990E-01 rms(broyden)= 0.79836E-01
rms(prec ) = 0.92505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
2.2652 2.2652 1.0903 1.0903 0.7699 0.7487 0.7487 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21389.14177311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99832145
PAW double counting = 19078.32169770 -18933.98039558
entropy T*S EENTRO = 0.04571150
eigenvalues EBANDS = -2199.31170714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12220012 eV
energy without entropy = -383.16791161 energy(sigma->0) = -383.13743728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2611046E-01 (-0.3089430E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1554036 magnetization
Broyden mixing:
rms(total) = 0.31711E-01 rms(broyden)= 0.31571E-01
rms(prec ) = 0.41749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.6030 2.6030 1.0895 1.0895 0.7370 0.7370 0.8139 0.7035 0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21408.32686028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28381779
PAW double counting = 19040.47568686 -18896.08159045
entropy T*S EENTRO = 0.04744238
eigenvalues EBANDS = -2180.44053104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09608966 eV
energy without entropy = -383.14353204 energy(sigma->0) = -383.11190379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1461054E-02 (-0.1730927E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1526511 magnetization
Broyden mixing:
rms(total) = 0.23509E-01 rms(broyden)= 0.23419E-01
rms(prec ) = 0.30701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
2.6959 2.6959 1.1450 1.1450 0.7338 0.7338 0.9437 0.8421 0.5429 0.5201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21422.04842925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49569282
PAW double counting = 19032.42478867 -18888.00901803
entropy T*S EENTRO = 0.04810776
eigenvalues EBANDS = -2166.95171566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09462861 eV
energy without entropy = -383.14273637 energy(sigma->0) = -383.11066453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4725115E-02 (-0.4229985E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1518899 magnetization
Broyden mixing:
rms(total) = 0.18331E-01 rms(broyden)= 0.18322E-01
rms(prec ) = 0.24288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
3.1977 2.5502 1.2530 1.2530 1.0298 1.0298 0.7788 0.7788 0.6616 0.6616
0.4814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21429.42364004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57852644
PAW double counting = 19027.21917835 -18882.79743823
entropy T*S EENTRO = 0.05012776
eigenvalues EBANDS = -2159.67205308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09935372 eV
energy without entropy = -383.14948149 energy(sigma->0) = -383.11606298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8324156E-02 (-0.3443509E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1511955 magnetization
Broyden mixing:
rms(total) = 0.17519E-01 rms(broyden)= 0.17491E-01
rms(prec ) = 0.21547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
3.7953 2.5917 1.8019 1.2915 0.7588 0.7588 1.0581 1.0581 0.9005 0.7917
0.5647 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21438.04007577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64572374
PAW double counting = 19013.53436635 -18869.10366926
entropy T*S EENTRO = 0.05064720
eigenvalues EBANDS = -2151.14061522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10767788 eV
energy without entropy = -383.15832508 energy(sigma->0) = -383.12456028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1127295E-01 (-0.7716073E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1518804 magnetization
Broyden mixing:
rms(total) = 0.26679E-01 rms(broyden)= 0.26600E-01
rms(prec ) = 0.29083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
3.7738 2.5776 1.5121 1.5121 1.0676 1.0676 0.7591 0.7591 0.9077 0.7015
0.6051 0.5190 0.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21445.94735715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69132359
PAW double counting = 19003.44816153 -18859.01230913
entropy T*S EENTRO = 0.05025958
eigenvalues EBANDS = -2143.29497433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11895083 eV
energy without entropy = -383.16921041 energy(sigma->0) = -383.13570402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1517633E-03 (-0.1921872E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1523670 magnetization
Broyden mixing:
rms(total) = 0.27382E-01 rms(broyden)= 0.27379E-01
rms(prec ) = 0.29756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
3.7957 2.5629 1.5515 1.4933 1.0752 1.0752 0.7593 0.7593 0.8500 0.7386
0.6129 0.5164 0.0896 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21445.90015941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69117121
PAW double counting = 19003.47562581 -18859.03970826
entropy T*S EENTRO = 0.05033069
eigenvalues EBANDS = -2143.34200418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11879906 eV
energy without entropy = -383.16912975 energy(sigma->0) = -383.13557596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1693939E-04 (-0.4014288E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1523259 magnetization
Broyden mixing:
rms(total) = 0.27524E-01 rms(broyden)= 0.27523E-01
rms(prec ) = 0.29936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1118
3.7982 2.5575 1.5298 1.5298 1.0924 1.0924 0.7597 0.7597 0.8895 0.6322
0.6322 0.5024 0.3168 0.2922 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21445.96124923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69212545
PAW double counting = 19004.57692021 -18860.14123717
entropy T*S EENTRO = 0.05037191
eigenvalues EBANDS = -2143.28169224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11881600 eV
energy without entropy = -383.16918791 energy(sigma->0) = -383.13560664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4751119E-03 (-0.2136205E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1522371 magnetization
Broyden mixing:
rms(total) = 0.21406E-01 rms(broyden)= 0.21403E-01
rms(prec ) = 0.23528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
3.9952 2.4867 1.5662 1.5662 1.1320 1.1320 0.8373 0.8373 0.8498 0.8498
0.6880 0.6880 0.5137 0.5137 0.4172 0.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21446.21663785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69280666
PAW double counting = 19008.81559784 -18864.38041095
entropy T*S EENTRO = 0.05021303
eigenvalues EBANDS = -2143.02680492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11929112 eV
energy without entropy = -383.16950415 energy(sigma->0) = -383.13602879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6460082E-02 (-0.4900344E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1510054 magnetization
Broyden mixing:
rms(total) = 0.20715E-01 rms(broyden)= 0.20652E-01
rms(prec ) = 0.22023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
4.5259 2.5886 1.8412 1.7387 0.9916 0.9916 1.1414 1.1414 0.9155 0.7982
0.7982 0.7470 0.7470 0.5159 0.5159 0.3997 0.3997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21448.65391951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70784956
PAW double counting = 19029.95646834 -18885.52472497
entropy T*S EENTRO = 0.05015584
eigenvalues EBANDS = -2140.60752553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12575120 eV
energy without entropy = -383.17590704 energy(sigma->0) = -383.14246981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6645793E-02 (-0.2239611E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1510994 magnetization
Broyden mixing:
rms(total) = 0.23009E-01 rms(broyden)= 0.22989E-01
rms(prec ) = 0.23729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
4.9979 2.5408 2.1348 1.3827 1.0908 1.0908 1.1749 1.1749 0.8290 0.8290
0.9344 0.6542 0.6542 0.5081 0.5323 0.5323 0.4024 0.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21451.44830016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71353480
PAW double counting = 19033.27341925 -18888.84193584
entropy T*S EENTRO = 0.05054286
eigenvalues EBANDS = -2137.82560297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13239699 eV
energy without entropy = -383.18293985 energy(sigma->0) = -383.14924461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1750016E-02 (-0.7545257E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1505879 magnetization
Broyden mixing:
rms(total) = 0.24085E-01 rms(broyden)= 0.24073E-01
rms(prec ) = 0.24873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
5.4376 2.7770 2.2853 1.7786 1.7786 1.2524 0.8352 0.8352 0.9467 0.9467
0.7902 0.7902 0.7097 0.7097 0.5421 0.5421 0.5086 0.4058 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21452.44316131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72008152
PAW double counting = 19034.63530522 -18890.20393242
entropy T*S EENTRO = 0.04985196
eigenvalues EBANDS = -2136.83823706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13414701 eV
energy without entropy = -383.18399897 energy(sigma->0) = -383.15076433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6153393E-02 (-0.1777911E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1500918 magnetization
Broyden mixing:
rms(total) = 0.33419E-01 rms(broyden)= 0.33411E-01
rms(prec ) = 0.34220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
6.5851 3.2551 2.2213 2.2213 1.3152 1.3152 1.0388 1.0388 0.9542 0.9542
0.8491 0.8491 0.6621 0.6621 0.4049 0.4049 0.6133 0.5492 0.5492 0.4648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21453.74619486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71825598
PAW double counting = 19046.32386991 -18901.89460041
entropy T*S EENTRO = 0.05028396
eigenvalues EBANDS = -2135.53786005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14030040 eV
energy without entropy = -383.19058436 energy(sigma->0) = -383.15706172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2109564E-02 (-0.5700969E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1502392 magnetization
Broyden mixing:
rms(total) = 0.31509E-01 rms(broyden)= 0.31505E-01
rms(prec ) = 0.31996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
7.1011 3.3643 2.3102 1.9045 1.3838 1.3838 1.1961 1.1961 1.0504 1.0504
0.8227 0.8227 0.4055 0.4055 0.6445 0.6445 0.6368 0.5442 0.5442 0.5197
0.5197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.42583324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71615652
PAW double counting = 19045.06534470 -18900.63510158
entropy T*S EENTRO = 0.05060592
eigenvalues EBANDS = -2134.85952736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14240996 eV
energy without entropy = -383.19301589 energy(sigma->0) = -383.15927861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7868591E-03 (-0.2057765E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1503950 magnetization
Broyden mixing:
rms(total) = 0.25991E-01 rms(broyden)= 0.25990E-01
rms(prec ) = 0.26385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
6.9917 3.1919 2.3814 1.8257 1.8257 1.0975 1.0975 1.2021 1.0819 1.0819
0.8152 0.8152 0.4058 0.4058 0.6015 0.6015 0.6487 0.6487 0.6513 0.5411
0.5411 0.4956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.59180585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71427548
PAW double counting = 19040.40379442 -18895.97257307
entropy T*S EENTRO = 0.05068690
eigenvalues EBANDS = -2134.69351978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14319682 eV
energy without entropy = -383.19388372 energy(sigma->0) = -383.16009246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8103827E-04 (-0.3418970E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1503636 magnetization
Broyden mixing:
rms(total) = 0.24049E-01 rms(broyden)= 0.24049E-01
rms(prec ) = 0.24409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
7.0071 3.1546 2.3862 1.8615 1.8615 1.2020 1.0704 1.0704 1.0678 1.0678
0.8271 0.8271 0.6036 0.6036 0.4055 0.4055 0.6532 0.6532 0.6434 0.5401
0.5401 0.4712 0.4712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.58878790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71444240
PAW double counting = 19038.35315412 -18893.92170403
entropy T*S EENTRO = 0.05065709
eigenvalues EBANDS = -2134.69682254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14311578 eV
energy without entropy = -383.19377287 energy(sigma->0) = -383.16000148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.2053770E-04 (-0.5648991E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1503997 magnetization
Broyden mixing:
rms(total) = 0.23100E-01 rms(broyden)= 0.23100E-01
rms(prec ) = 0.23444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
7.0075 3.1537 2.3675 1.7217 1.7217 1.3468 1.3468 1.1832 1.0703 1.0703
1.0819 1.0819 0.8252 0.8252 0.4055 0.4055 0.6649 0.6649 0.6438 0.6438
0.5623 0.5623 0.5581 0.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.58999670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71411265
PAW double counting = 19037.44732320 -18893.01564759
entropy T*S EENTRO = 0.05065220
eigenvalues EBANDS = -2134.69548408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14309525 eV
energy without entropy = -383.19374745 energy(sigma->0) = -383.15997931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2600359E-03 (-0.2074571E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1506940 magnetization
Broyden mixing:
rms(total) = 0.16758E-01 rms(broyden)= 0.16757E-01
rms(prec ) = 0.17014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
7.0692 3.1476 2.5382 2.5382 2.3524 1.4310 1.4310 1.0860 1.0860 1.1321
1.1321 0.8209 0.8209 0.9955 0.4055 0.4055 0.6708 0.6708 0.6677 0.6677
0.6164 0.5391 0.5391 0.5401 0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.59989483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71146603
PAW double counting = 19030.32844208 -18885.89539839
entropy T*S EENTRO = 0.05070544
eigenvalues EBANDS = -2134.68462068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14335528 eV
energy without entropy = -383.19406073 energy(sigma->0) = -383.16025710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6611917E-03 (-0.4643715E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1509548 magnetization
Broyden mixing:
rms(total) = 0.60114E-02 rms(broyden)= 0.60083E-02
rms(prec ) = 0.61373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
7.2429 3.3021 3.3021 3.1027 2.3045 2.3045 1.3195 1.1367 1.1367 1.0251
1.0251 0.8282 0.8282 0.7583 0.7583 0.4055 0.4055 0.8741 0.6731 0.6731
0.7268 0.7268 0.5290 0.5290 0.5519 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.62400755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70708469
PAW double counting = 19017.12287258 -18872.68774273
entropy T*S EENTRO = 0.05067808
eigenvalues EBANDS = -2134.65884661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14401647 eV
energy without entropy = -383.19469455 energy(sigma->0) = -383.16090917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8937811E-03 (-0.4787820E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1511919 magnetization
Broyden mixing:
rms(total) = 0.64433E-02 rms(broyden)= 0.64374E-02
rms(prec ) = 0.67653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
7.2467 3.3575 3.3575 3.1643 2.3559 2.3559 1.2183 1.2183 1.2410 1.0350
1.0350 0.8542 0.8542 0.8144 0.8144 0.4055 0.4055 0.8895 0.6729 0.6729
0.7144 0.7144 0.5475 0.5475 0.5560 0.5102 0.4902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.68563217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70348570
PAW double counting = 19005.14892922 -18860.71171522
entropy T*S EENTRO = 0.05087265
eigenvalues EBANDS = -2134.59679552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14491026 eV
energy without entropy = -383.19578290 energy(sigma->0) = -383.16186780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2039963E-03 (-0.4049401E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1510799 magnetization
Broyden mixing:
rms(total) = 0.66808E-02 rms(broyden)= 0.66804E-02
rms(prec ) = 0.68580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
7.4610 4.0013 4.0013 3.0796 2.3906 2.3906 1.1794 1.1794 1.0144 1.0144
0.8156 0.8156 1.0483 1.0483 1.0284 1.0284 0.4055 0.4055 0.7073 0.7073
0.6829 0.6829 0.7245 0.7245 0.5481 0.5481 0.5215 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.70763653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70316661
PAW double counting = 19003.60115858 -18859.16383916
entropy T*S EENTRO = 0.05083262
eigenvalues EBANDS = -2134.57474145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14511425 eV
energy without entropy = -383.19594687 energy(sigma->0) = -383.16205846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2681301E-03 (-0.5665310E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1511797 magnetization
Broyden mixing:
rms(total) = 0.95311E-02 rms(broyden)= 0.95307E-02
rms(prec ) = 0.96648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
7.7503 3.8335 3.7446 3.7446 2.3530 2.3530 1.5829 1.5829 1.0485 1.0485
1.0349 1.0349 0.8132 0.8132 0.8864 0.8864 0.4055 0.4055 0.8311 0.8311
0.6789 0.6789 0.7263 0.7263 0.7055 0.5455 0.5455 0.5231 0.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.72866161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70187165
PAW double counting = 18998.74751081 -18854.30948598
entropy T*S EENTRO = 0.05075940
eigenvalues EBANDS = -2134.55332173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14538238 eV
energy without entropy = -383.19614178 energy(sigma->0) = -383.16230218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1773623E-03 (-0.1389270E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1511694 magnetization
Broyden mixing:
rms(total) = 0.10158E-01 rms(broyden)= 0.10158E-01
rms(prec ) = 0.10279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
8.0926 4.4209 3.5473 3.5473 2.3713 2.3713 1.8000 1.8000 0.9321 0.9321
1.0454 1.0454 0.8147 0.8147 1.0706 1.0706 0.4055 0.4055 0.7836 0.7836
0.6820 0.6820 0.8062 0.8062 0.7059 0.7059 0.5465 0.5465 0.5209 0.5209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.74742091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70130885
PAW double counting = 18998.04656115 -18853.60854755
entropy T*S EENTRO = 0.05069198
eigenvalues EBANDS = -2134.53409834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14555974 eV
energy without entropy = -383.19625173 energy(sigma->0) = -383.16245707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6121381E-05 (-0.4361827E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1511694 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.70423948
-Hartree energ DENC = -21454.77736254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70235640
PAW double counting = 19002.91999514 -18858.48278308
entropy T*S EENTRO = 0.05066787
eigenvalues EBANDS = -2134.50437248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14555362 eV
energy without entropy = -383.19622150 energy(sigma->0) = -383.16244291
--------------------------------------------------------------------------------------------------------
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 -57.5674 2 -57.4026 3 -57.9578 4 -57.6525 5 -57.5178
6 -58.0440 7 -93.0454 8 -93.5077 9 -93.0253 10 -92.7883
11 -92.7363 12 -93.1958 13 -93.5991 14 -93.1315 15 -92.7913
16 -92.7648 17 -79.3472 18 -79.6842 19 -80.4203 20 -80.2393
21 -79.6130 22 -79.8485 23 -80.5306 24 -80.3126 25 -71.9644
26 -72.1717 27 -72.2378 28 -71.9113 29 -72.1246 30 -72.2953
31 -41.6835 32 -41.5907 33 -43.3927 34 -41.1995 35 -41.1555
36 -41.2595 37 -41.7530 38 -41.7880 39 -41.7220 40 -44.7409
41 -44.6811 42 -39.7270 43 -39.7130 44 -39.7970 45 -39.7875
46 -39.6849 47 -39.7792 48 -42.8831 49 -42.9004 50 -42.9761
51 -43.0705 52 -41.7991 53 -41.7196 54 -43.6192 55 -41.4389
56 -41.5425 57 -41.6499 58 -41.8312 59 -41.8621 60 -41.8126
61 -44.8478 62 -44.7515 63 -39.9072 64 -39.8380 65 -39.8156
66 -39.7994 67 -39.7184 68 -39.7684 69 -42.8825 70 -42.8820
71 -43.0102 72 -43.0263
E-fermi : -5.1557 XC(G=0): -1.0376 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0874 2.00000
2 -24.9964 2.00000
3 -24.5361 2.00000
4 -24.4413 2.00000
5 -24.2302 2.00000
6 -24.0402 2.00000
7 -23.7176 2.00000
8 -23.5075 2.00000
9 -20.6376 2.00000
10 -20.4920 2.00000
11 -20.3362 2.00000
12 -20.3029 2.00000
13 -19.5704 2.00000
14 -19.5299 2.00000
15 -17.3427 2.00000
16 -17.2140 2.00000
17 -16.8953 2.00000
18 -16.6832 2.00000
19 -16.4909 2.00000
20 -16.2567 2.00000
21 -13.7508 2.00000
22 -13.5817 2.00000
23 -13.4001 2.00000
24 -13.2176 2.00000
25 -12.8279 2.00000
26 -12.7412 2.00000
27 -12.5907 2.00000
28 -12.5024 2.00000
29 -12.2903 2.00000
30 -12.1343 2.00000
31 -11.7327 2.00000
32 -11.6201 2.00000
33 -11.4245 2.00000
34 -11.3457 2.00000
35 -11.2858 2.00000
36 -11.2776 2.00000
37 -10.5829 2.00000
38 -10.5217 2.00000
39 -10.2751 2.00000
40 -10.1677 2.00000
41 -10.0721 2.00000
42 -9.9112 2.00000
43 -9.8820 2.00000
44 -9.7717 2.00000
45 -9.6918 2.00000
46 -9.6826 2.00000
47 -9.5935 2.00000
48 -9.5374 2.00000
49 -9.4410 2.00000
50 -9.4119 2.00000
51 -9.3451 2.00000
52 -9.2612 2.00000
53 -9.1673 2.00000
54 -9.0787 2.00000
55 -9.0555 2.00000
56 -8.9121 2.00000
57 -8.8482 2.00000
58 -8.6887 2.00000
59 -8.6547 2.00000
60 -8.6232 2.00000
61 -8.4906 2.00000
62 -8.4591 2.00000
63 -8.2054 2.00000
64 -8.1608 2.00000
65 -8.1322 2.00000
66 -8.0526 2.00000
67 -7.9103 2.00000
68 -7.9083 2.00000
69 -7.8664 2.00000
70 -7.7777 2.00000
71 -7.5399 2.00000
72 -7.4739 2.00000
73 -7.4546 2.00000
74 -7.3433 2.00000
75 -7.2186 2.00000
76 -7.1248 2.00000
77 -7.0463 2.00000
78 -7.0138 2.00000
79 -6.9041 2.00000
80 -6.8383 2.00000
81 -6.8193 2.00000
82 -6.7272 2.00000
83 -6.7098 2.00000
84 -6.5402 2.00000
85 -6.1434 2.00000
86 -6.0490 2.00000
87 -5.9229 2.00000
88 -5.8665 2.00001
89 -5.3692 2.06161
90 -5.3602 2.05465
91 -5.3226 1.99678
92 -5.2868 1.88696
93 -0.8358 -0.00000
94 -0.7502 -0.00000
95 -0.3814 -0.00000
96 -0.2690 -0.00000
97 -0.1796 -0.00000
98 -0.1066 -0.00000
99 -0.0341 -0.00000
100 0.0231 -0.00000
101 0.1652 -0.00000
102 0.2595 0.00000
103 0.2754 0.00000
104 0.3460 0.00000
105 0.3799 0.00000
106 0.4147 0.00000
107 0.5207 0.00000
108 0.5514 0.00000
109 0.5894 0.00000
110 0.6163 0.00000
111 0.6516 0.00000
112 0.6709 0.00000
113 0.6973 0.00000
114 0.7133 0.00000
115 0.7538 0.00000
116 0.7736 0.00000
117 0.8060 0.00000
118 0.8232 0.00000
119 0.8444 0.00000
120 0.8713 0.00000
121 0.9036 0.00000
122 0.9214 0.00000
123 0.9598 0.00000
124 1.0469 0.00000
125 1.0581 0.00000
126 1.0796 0.00000
127 1.0947 0.00000
128 1.1326 0.00000
129 1.1442 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 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.203 -0.035 0.015 0.031 -0.006
-3.069 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -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 4897.05496 4468.41885 5733.21772 706.62984 -465.61624 1273.88961
Hartree 6847.97943 6606.15252 8000.57513 607.41746 -394.43290 1221.71157
E(xc) -724.15116 -724.60475 -724.37837 0.27444 -0.30307 0.03085
Local -13734.72667-13063.93826-15702.93417 -1307.13263 838.23794 -2497.80612
n-local -65.44173 -62.79306 -64.48476 -0.61455 -0.22668 -1.79394
augment 10.89426 10.18739 10.07652 -0.32491 1.44772 -0.01763
Kinetic 2748.36009 2743.54845 2725.72420 -5.44039 21.35732 5.55546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2680810 -10.2661101 -9.4409880 0.8092478 0.4640870 1.5697878
in kB -1.2938616 -1.8275699 -1.6806819 0.1440620 0.0826166 0.2794532
external PRESSURE = -1.6007045 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 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.410E-02 -.678E-03 -.307E-03
0.617E+02 0.183E+03 0.283E+02 -.613E+02 -.180E+03 -.280E+02 -.317E+00 -.304E+01 -.268E+00 0.259E-02 0.226E-02 0.212E-03
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.259E+01 -.250E+00 0.487E-02 0.135E-02 0.836E-03
-.138E+03 -.337E+02 -.105E+03 0.135E+03 0.339E+02 0.103E+03 0.279E+01 -.191E+00 0.253E+01 -.255E-02 -.249E-02 -.581E-03
0.505E+02 -.747E+02 -.109E+03 -.475E+02 0.740E+02 0.108E+03 -.284E+01 0.420E+00 0.133E+01 -.512E-02 -.105E-02 -.377E-02
0.501E+02 -.154E+03 -.632E+02 -.479E+02 0.152E+03 0.619E+02 -.220E+01 0.165E+01 0.124E+01 -.428E-03 -.474E-02 -.450E-03
0.888E+02 0.550E+02 -.825E+00 -.909E+02 -.568E+02 -.766E+00 0.215E+01 0.181E+01 0.159E+01 0.170E-02 -.437E-03 -.118E-02
0.120E+03 0.231E+02 -.215E+02 -.120E+03 -.260E+02 0.232E+02 0.142E+00 0.286E+01 -.165E+01 0.594E-02 -.249E-02 0.146E-02
-.140E+02 -.160E+03 0.266E+02 0.155E+02 0.162E+03 -.279E+02 -.161E+01 -.242E+01 0.126E+01 0.807E-02 -.383E-02 0.654E-03
-.338E+02 0.101E+03 0.782E+02 0.351E+02 -.102E+03 -.794E+02 -.134E+01 0.763E+00 0.108E+01 -.165E-02 0.140E-01 0.228E-02
0.248E+02 0.165E+03 -.799E+02 -.251E+02 -.167E+03 0.812E+02 0.221E+00 0.206E+01 -.131E+01 0.634E-02 0.202E-02 -.115E-01
-.514E+02 -.534E+02 -.443E+02 0.497E+02 0.565E+02 0.455E+02 0.185E+01 -.306E+01 -.108E+01 -.318E-02 -.282E-02 0.998E-03
-.460E+02 -.923E+02 -.556E+02 0.440E+02 0.920E+02 0.582E+02 0.203E+01 0.424E+00 -.264E+01 -.390E-02 -.588E-02 0.789E-03
-.218E+03 0.104E+03 0.511E+02 0.220E+03 -.107E+03 -.526E+02 -.195E+01 0.222E+01 0.144E+01 -.188E-02 0.748E-02 -.116E-02
0.463E+02 0.108E+03 0.919E+02 -.481E+02 -.108E+03 -.935E+02 0.179E+01 0.380E+00 0.157E+01 -.942E-02 0.123E-01 0.406E-02
0.649E+02 0.117E+03 -.105E+03 -.663E+02 -.118E+03 0.107E+03 0.139E+01 0.117E+00 -.202E+01 0.116E-02 0.355E-02 0.172E-02
-.790E+02 -.651E+02 0.263E+03 0.115E+03 0.624E+02 -.273E+03 -.360E+02 0.267E+01 0.104E+02 0.422E-02 -.171E-02 0.346E-02
0.854E+02 -.559E+02 -.103E+03 -.923E+02 0.531E+02 0.121E+03 0.686E+01 0.285E+01 -.177E+02 0.532E-02 -.105E-02 -.398E-02
0.699E+02 -.111E+03 0.243E+03 -.361E+02 0.103E+03 -.242E+03 -.338E+02 0.867E+01 -.172E+01 0.371E-02 -.186E-02 0.400E-02
0.239E+03 -.228E+03 -.518E+02 -.223E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.858E+01 0.615E-02 -.543E-02 -.416E-03
-.465E+02 0.156E+02 0.301E+03 0.309E+02 -.442E+02 -.319E+03 0.155E+02 0.286E+02 0.185E+02 -.562E-02 -.390E-03 0.130E-02
-.223E+03 0.471E+02 -.832E+02 0.228E+03 -.457E+02 0.979E+02 -.499E+01 -.142E+01 -.147E+02 -.118E-02 0.837E-02 -.134E-02
-.911E+02 -.123E+03 0.253E+03 0.803E+02 0.907E+02 -.258E+03 0.108E+02 0.327E+02 0.558E+01 -.329E-02 -.465E-02 0.189E-02
-.314E+03 -.174E+03 -.275E+02 0.341E+03 0.160E+03 0.414E+01 -.264E+02 0.139E+02 0.233E+02 -.611E-02 -.423E-02 -.238E-05
0.895E+01 0.520E+02 -.968E+01 -.929E+01 -.534E+02 0.105E+02 0.322E+00 0.135E+01 -.845E+00 0.413E-02 0.446E-02 -.270E-02
0.104E+03 0.419E+02 -.207E+03 -.103E+03 -.571E+02 0.210E+03 -.106E+01 0.152E+02 -.321E+01 0.928E-03 0.270E-02 -.697E-02
0.466E+02 -.122E+03 0.855E+02 -.618E+02 0.122E+03 -.915E+02 0.146E+02 -.957E+00 0.579E+01 -.837E-02 0.121E-02 -.263E-02
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0.449E+02 0.278E+02 -.719E+02 -.466E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.931E-03 0.299E-03 -.638E-03
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0.464E+02 -.463E+02 0.776E+02 -.525E+02 0.497E+02 -.816E+02 0.614E+01 -.335E+01 0.394E+01 0.167E-02 -.802E-03 0.910E-03
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0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.115E-02 0.372E-03 -.155E-02
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.318E-03 -.598E-03 0.197E-02
0.378E+01 0.677E+02 0.278E+02 -.525E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.207E-02 -.135E-02 -.538E-03
0.651E+02 -.601E+02 0.934E+02 -.697E+02 0.641E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 -.427E-03 0.527E-03 -.950E-03
0.114E+03 0.254E+00 -.450E+02 -.121E+03 -.212E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.302E-02 -.128E-02 0.166E-02
-.963E+01 -.346E+02 0.496E+02 0.107E+02 0.354E+02 -.524E+02 -.103E+01 -.874E+00 0.287E+01 0.897E-03 -.625E-03 0.119E-02
0.105E+02 -.631E+02 -.276E+02 -.106E+02 0.656E+02 0.295E+02 0.642E-01 -.245E+01 -.190E+01 0.102E-02 -.103E-02 -.682E-03
-.760E+01 0.408E+02 -.919E+01 0.911E+01 -.428E+02 0.108E+02 -.151E+01 0.208E+01 -.163E+01 -.179E-02 0.218E-02 -.945E-03
-.360E+01 0.234E+02 0.589E+02 0.374E+01 -.242E+02 -.621E+02 -.191E+00 0.695E+00 0.305E+01 -.325E-03 0.175E-02 0.171E-02
0.279E+02 0.604E+02 -.196E+01 -.298E+02 -.625E+02 0.711E+00 0.194E+01 0.205E+01 0.126E+01 0.688E-03 0.932E-03 -.592E-03
-.140E+02 0.446E+02 -.333E+02 0.165E+02 -.461E+02 0.345E+02 -.247E+01 0.146E+01 -.123E+01 -.249E-03 0.969E-03 -.141E-02
0.876E+02 -.191E+02 -.266E+02 -.943E+02 0.214E+02 0.255E+02 0.676E+01 -.225E+01 0.113E+01 -.467E-02 0.197E-02 -.190E-02
-.174E+02 -.432E+02 -.797E+02 0.208E+02 0.475E+02 0.844E+02 -.339E+01 -.421E+01 -.474E+01 0.294E-02 0.359E-02 0.261E-02
-.375E+02 -.371E+02 0.705E+02 0.430E+02 0.392E+02 -.754E+02 -.533E+01 -.210E+01 0.458E+01 -.807E-02 -.268E-02 0.613E-02
0.107E+02 -.550E+02 -.598E+02 -.996E+01 0.584E+02 0.663E+02 -.115E+01 -.323E+01 -.648E+01 -.217E-02 -.438E-02 -.928E-02
-.223E+02 -.113E+02 -.864E+02 0.217E+02 0.113E+02 0.916E+02 0.586E+00 -.926E-01 -.524E+01 -.570E-03 -.229E-03 -.472E-03
-.958E+02 0.157E+02 -.776E+01 0.101E+03 -.175E+02 0.692E+01 -.491E+01 0.185E+01 0.850E+00 -.903E-03 -.162E-03 -.998E-04
-.387E+02 -.634E+02 0.760E+02 0.417E+02 0.702E+02 -.789E+02 -.302E+01 -.682E+01 0.291E+01 -.891E-03 -.518E-03 0.931E-04
0.115E+02 -.568E+01 -.848E+02 -.116E+02 0.473E+01 0.901E+02 0.229E+00 0.110E+01 -.526E+01 -.582E-03 0.582E-03 -.274E-02
0.286E+02 0.258E+02 -.119E+01 -.315E+02 -.300E+02 -.111E+01 0.307E+01 0.400E+01 0.238E+01 -.134E-02 0.187E-02 -.109E-02
0.375E+02 -.706E+02 -.114E+02 -.398E+02 0.756E+02 0.105E+02 0.231E+01 -.480E+01 0.933E+00 -.103E-03 -.225E-02 -.586E-03
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.170E+00 -.493E+01 0.213E+01 -.334E-03 0.256E-02 -.137E-02
0.331E+01 -.364E+02 -.737E+02 -.308E+01 0.370E+02 0.790E+02 -.229E+00 -.560E+00 -.533E+01 -.117E-03 -.294E-03 0.317E-02
0.612E+02 -.166E+02 -.296E+00 -.659E+02 0.143E+02 -.807E+00 0.474E+01 0.232E+01 0.111E+01 -.326E-02 -.250E-02 -.823E-03
-.366E+02 -.895E+02 0.871E+02 0.387E+02 0.958E+02 -.922E+02 -.206E+01 -.627E+01 0.504E+01 0.260E-03 0.157E-02 -.159E-02
-.383E+02 -.906E+02 -.711E+02 0.386E+02 0.967E+02 0.768E+02 -.343E+00 -.605E+01 -.569E+01 -.330E-03 0.322E-02 0.340E-02
-.487E+02 0.155E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.724E+00 0.159E+00 0.298E+01 -.141E-03 0.885E-03 0.121E-03
-.733E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.842E+00 -.171E+01 0.227E-03 0.756E-03 -.773E-03
0.358E+02 0.467E+02 0.986E+00 -.384E+02 -.481E+02 -.363E-02 0.263E+01 0.133E+01 -.983E+00 -.162E-02 0.397E-03 -.223E-03
0.508E+01 0.305E+01 0.543E+02 -.562E+01 -.127E+01 -.568E+02 0.544E+00 -.178E+01 0.248E+01 -.113E-02 0.147E-02 -.502E-03
0.324E+02 -.635E+00 -.312E+02 -.347E+02 0.264E+01 0.314E+02 0.232E+01 -.201E+01 -.206E+00 -.169E-02 0.139E-02 -.115E-02
0.165E+02 0.592E+02 -.259E+02 -.176E+02 -.621E+02 0.262E+02 0.110E+01 0.286E+01 -.399E+00 -.831E-03 -.701E-03 -.337E-03
-.304E+02 -.573E+02 -.565E+02 0.317E+02 0.641E+02 0.582E+02 -.131E+01 -.683E+01 -.170E+01 -.151E-02 -.694E-02 -.104E-02
-.773E+02 0.577E+02 -.457E+02 0.829E+02 -.618E+02 0.472E+02 -.564E+01 0.411E+01 -.150E+01 -.626E-02 0.477E-02 -.741E-03
-.715E+02 0.121E+02 0.652E+02 0.767E+02 -.106E+02 -.700E+02 -.517E+01 -.156E+01 0.478E+01 0.850E-02 0.207E-02 -.771E-02
-.362E+02 0.840E+02 -.329E+02 0.381E+02 -.894E+02 0.373E+02 -.195E+01 0.539E+01 -.434E+01 0.347E-02 -.888E-02 0.644E-02
-----------------------------------------------------------------------------------------------
0.374E+02 -.575E+02 -.317E+02 0.185E-12 0.242E-12 -.192E-12 -.374E+02 0.575E+02 0.317E+02 -.950E-02 0.174E-01 -.278E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54440 10.52644 4.96504 0.001031 -0.003043 0.000936
8.10411 7.92323 4.23250 -0.006297 -0.002529 0.000026
4.19800 9.10188 3.48412 -0.003753 -0.000160 -0.001144
19.26772 12.79234 7.22420 0.149324 0.046846 -0.008171
16.41708 11.65636 7.28204 0.207659 -0.231613 0.369488
17.76301 15.53205 7.22330 0.002651 0.001003 -0.000328
8.16280 9.78715 4.33834 0.000976 -0.001844 0.001194
5.14391 10.69633 3.75009 -0.000296 0.001166 0.001967
10.90695 10.77057 5.47773 -0.047682 0.026159 -0.008720
13.55675 9.46469 5.47264 -0.005461 0.192265 -0.065726
11.33543 8.42859 7.34823 -0.051541 -0.045053 0.033311
18.09703 11.51864 6.51275 0.113907 0.036101 0.102287
19.19057 14.52281 6.55206 0.019408 0.040285 -0.006789
18.98513 8.46068 6.45327 0.016261 -0.077533 -0.032906
17.04184 6.43062 5.39693 -0.024835 0.005999 -0.031651
16.88400 7.35129 8.31971 0.026244 -0.027888 0.028483
8.54066 10.44834 2.87097 -0.006122 -0.008211 -0.017629
9.36206 10.19348 5.40198 -0.025594 0.009617 -0.006244
5.87908 11.21391 2.33638 -0.008274 0.014946 -0.007480
4.08362 11.91802 4.15442 -0.010664 -0.003101 0.010469
17.99876 11.68108 4.86690 -0.042295 0.013685 0.046311
18.66860 10.01751 6.86989 0.028166 0.050564 0.002352
19.06006 14.30750 4.89492 0.001700 -0.007479 -0.000457
20.61830 15.35086 6.78710 -0.002809 0.009067 -0.006477
11.94114 9.50988 6.10627 -0.020055 -0.036800 -0.034735
10.46274 9.18434 8.62734 0.008689 -0.019366 0.002532
14.16213 11.08825 5.52161 -0.545449 -0.204403 -0.145194
17.62591 7.41685 6.72350 0.001771 0.017587 0.018204
17.94255 7.72572 9.62161 0.090286 0.027123 0.059102
18.08961 5.17690 4.83470 -0.045011 0.019956 0.005314
6.19661 9.95393 5.84237 -0.000262 0.003224 -0.004370
6.78023 11.54285 5.32777 0.002229 0.003090 -0.002586
7.77487 10.85066 2.40962 0.004198 -0.001609 -0.002424
7.94935 7.46336 5.21990 -0.002149 -0.006463 0.006706
9.05554 7.54234 3.83111 0.002984 -0.002073 0.000574
7.30073 7.58088 3.56212 0.002872 0.004312 0.002933
3.40241 9.22554 2.73327 0.003002 0.001193 0.002338
3.73179 8.74683 4.41689 0.001577 0.005122 -0.003379
4.87016 8.30576 3.12985 -0.001718 -0.001755 0.000969
5.32390 11.67480 1.68760 0.001132 -0.001561 0.005544
3.23199 11.67131 4.54537 0.002996 -0.006662 0.001852
11.39781 11.17005 4.13086 -0.003637 -0.004525 -0.014166
10.87320 11.94665 6.39413 0.007630 0.005621 0.008120
14.30278 8.44273 6.27543 0.005439 0.046812 -0.029469
13.64603 9.12706 4.03108 -0.050532 -0.164524 -0.158776
10.39374 7.44551 6.74099 -0.009049 -0.015307 0.007280
12.52157 7.74378 7.93322 0.009064 -0.001538 0.000796
9.51539 9.51404 8.46179 -0.028738 0.008825 -0.002777
10.94351 9.79201 9.28588 0.002017 0.016872 0.019977
14.90854 11.36816 4.89609 0.139604 0.009016 -0.334911
14.32909 11.52398 6.42155 -0.385031 0.117938 0.016681
19.13690 12.82038 8.31935 0.008963 -0.007875 -0.002590
20.28688 12.41604 7.03821 0.116945 0.040309 0.009991
18.37552 12.52454 4.53555 -0.023838 -0.007472 -0.000659
16.38549 11.44312 8.35998 0.205518 0.157383 0.072893
15.80859 10.88036 6.81202 0.186077 -0.146845 0.085326
15.94651 12.62619 7.08793 -0.018849 0.169842 0.033947
17.74020 16.54074 6.78208 0.004616 -0.010356 0.002784
17.82442 15.64274 8.31740 0.000928 0.001162 -0.002776
16.80081 15.04949 6.99522 -0.001984 0.002475 0.002383
19.30177 15.05537 4.32596 -0.000582 -0.002389 -0.003795
20.62925 16.05145 7.45643 -0.000592 0.006018 0.000327
19.33171 8.36052 5.00111 -0.001949 0.004552 0.014402
20.16122 8.05482 7.27423 0.011491 -0.001655 0.008509
15.78697 5.79380 5.88970 0.006917 -0.005884 -0.001071
16.79424 7.29007 4.20442 0.003554 -0.006201 0.000954
15.77064 8.33963 8.41946 0.005461 -0.001059 0.013155
16.36938 5.96192 8.49833 0.002308 0.007741 -0.010656
18.13911 8.69804 9.85102 -0.020224 -0.051047 -0.019367
18.75391 7.14385 9.82345 -0.050429 0.026855 -0.017226
18.82796 5.40076 4.17311 0.025560 -0.001937 -0.023489
18.37567 4.42371 5.45470 0.014543 -0.032971 0.007722
-----------------------------------------------------------------------------------
total drift: -0.054483 -0.009672 -0.015748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1455536227 eV
energy without entropy= -383.1962214951 energy(sigma->0) = -383.16244291
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.184
5 0.676 1.522 0.018 2.216
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.906
10 0.680 0.990 0.239 1.909
11 0.679 0.983 0.237 1.899
12 0.667 0.969 0.341 1.977
13 0.672 0.959 0.318 1.950
14 0.674 0.967 0.276 1.916
15 0.679 0.981 0.237 1.897
16 0.680 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.979 0.005 4.217
23 1.242 2.953 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.974 2.199 0.006 3.179
26 0.963 2.237 0.014 3.214
27 0.971 2.235 0.015 3.220
28 0.975 2.196 0.006 3.176
29 0.961 2.239 0.014 3.214
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 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
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 0.152
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.162 0.004 0.000 0.166
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
56 0.163 0.003 0.000 0.166
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
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 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.83 3.04 91.99
total amount of memory used by VASP MPI-rank0 563023. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7991. 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): 737.384
User time (sec): 654.203
System time (sec): 83.182
Elapsed time (sec): 739.912
Maximum memory used (kb): 1304756.
Average memory used (kb): N/A
Minor page faults: 392360
Major page faults: 0
Voluntary context switches: 12969