iterations/neb0_image07_iter45_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:36:38
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 0.220 0.526 0.334- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.272 0.396 0.286- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.142 0.455 0.236- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.643 0.478- 53 1.10 52 1.11 12 1.80 13 1.86
5 0.561 0.587 0.513- 55 1.11 57 1.15 56 1.20 12 1.83
6 0.590 0.777 0.478- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.274 0.489 0.292- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.174 0.535 0.253- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.365 0.538 0.368- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.446 0.468 0.350- 45 1.48 44 1.56 25 1.73 27 1.90
11 0.379 0.420 0.495- 47 1.50 46 1.50 26 1.73 25 1.75
12 0.610 0.580 0.440- 22 1.64 21 1.69 4 1.80 5 1.83
13 0.639 0.728 0.432- 24 1.66 23 1.68 4 1.86 6 1.89
14 0.631 0.423 0.428- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.566 0.322 0.357- 65 1.49 66 1.50 28 1.74 30 1.74
16 0.561 0.368 0.553- 67 1.49 68 1.50 29 1.69 28 1.79
17 0.286 0.520 0.194- 33 0.98 7 1.65
18 0.313 0.511 0.364- 9 1.65 7 1.65
19 0.198 0.561 0.160- 40 0.97 8 1.67
20 0.138 0.595 0.282- 41 0.97 8 1.66
21 0.594 0.587 0.332- 54 0.99 12 1.69
22 0.624 0.501 0.454- 14 1.64 12 1.64
23 0.633 0.716 0.322- 61 0.97 13 1.68
24 0.686 0.771 0.447- 62 0.97 13 1.66
25 0.396 0.472 0.408- 10 1.73 11 1.75 9 1.75
26 0.350 0.458 0.580- 48 1.02 49 1.02 11 1.73
27 0.448 0.562 0.327- 51 1.06 50 1.24 10 1.90
28 0.585 0.371 0.444- 15 1.74 14 1.74 16 1.79
29 0.597 0.386 0.636- 69 1.02 70 1.02 16 1.69
30 0.600 0.258 0.317- 72 1.01 71 1.02 15 1.74
31 0.209 0.497 0.393- 1 1.10
32 0.229 0.577 0.358- 1 1.10
33 0.261 0.542 0.163- 17 0.98
34 0.267 0.372 0.352- 2 1.10
35 0.304 0.376 0.260- 2 1.10
36 0.246 0.379 0.241- 2 1.10
37 0.116 0.461 0.186- 3 1.10
38 0.127 0.437 0.298- 3 1.10
39 0.164 0.415 0.212- 3 1.10
40 0.179 0.584 0.116- 19 0.97
41 0.110 0.582 0.307- 20 0.97
42 0.381 0.558 0.278- 9 1.48
43 0.365 0.597 0.430- 9 1.50
44 0.479 0.432 0.414- 10 1.56
45 0.454 0.441 0.260- 10 1.48
46 0.348 0.370 0.454- 11 1.50
47 0.420 0.387 0.532- 11 1.50
48 0.319 0.476 0.568- 26 1.02
49 0.366 0.490 0.623- 26 1.02
50 0.489 0.562 0.319- 27 1.24
51 0.441 0.583 0.390- 27 1.06
52 0.638 0.642 0.550- 4 1.11
53 0.683 0.627 0.468- 4 1.10
54 0.608 0.625 0.300- 21 0.99
55 0.559 0.585 0.587- 5 1.11
56 0.555 0.531 0.487- 5 1.20
57 0.536 0.624 0.482- 5 1.15
58 0.589 0.827 0.448- 6 1.10
59 0.592 0.783 0.551- 6 1.10
60 0.558 0.753 0.463- 6 1.10
61 0.641 0.753 0.284- 23 0.97
62 0.686 0.804 0.494- 24 0.97
63 0.642 0.418 0.329- 14 1.51
64 0.671 0.403 0.482- 14 1.48
65 0.524 0.290 0.389- 15 1.49
66 0.558 0.365 0.277- 15 1.50
67 0.524 0.417 0.562- 16 1.49
68 0.544 0.298 0.563- 16 1.50
69 0.602 0.435 0.654- 29 1.02
70 0.624 0.357 0.652- 29 1.02
71 0.625 0.270 0.274- 30 1.02
72 0.610 0.221 0.358- 30 1.01
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)
0.220210230 0.526162150 0.334159310
0.272383780 0.395618890 0.286242120
0.142231680 0.454818680 0.235808780
0.648074370 0.642789400 0.478120140
0.560875310 0.586899030 0.512848560
0.590094790 0.776694500 0.477982020
0.273795840 0.488884880 0.292345000
0.173650760 0.534594820 0.253438070
0.364683190 0.538379990 0.367565720
0.446079890 0.468471540 0.349746970
0.378987870 0.419639960 0.494823420
0.609625840 0.579737500 0.440107860
0.638862290 0.728048240 0.432266180
0.631396540 0.422592360 0.427602150
0.566080870 0.321843410 0.356646450
0.561007740 0.367710200 0.552564370
0.286496250 0.520174800 0.193574360
0.312861570 0.511207370 0.363965070
0.198072040 0.561471430 0.159804830
0.138226430 0.594844630 0.281847300
0.593802400 0.586803170 0.332123960
0.624060420 0.501209680 0.454208210
0.633293110 0.715788880 0.322226110
0.685689120 0.771106860 0.447224830
0.396493720 0.471792920 0.408156360
0.350315730 0.458213540 0.580455350
0.447812870 0.561721140 0.326702270
0.585311710 0.370947890 0.443910800
0.596746710 0.386434230 0.636435990
0.600293190 0.258351020 0.317239830
0.208818170 0.497451180 0.392672430
0.228566860 0.576823320 0.358222320
0.261459100 0.542174170 0.163384760
0.267128490 0.372243440 0.351724100
0.304064750 0.376372270 0.259545270
0.245614150 0.378782230 0.241365360
0.115691910 0.461150360 0.185772540
0.126608240 0.437376950 0.298156290
0.164478560 0.414701270 0.212458610
0.179251260 0.583761810 0.116036910
0.109760880 0.582110590 0.307497570
0.380882200 0.557699150 0.278295870
0.365132580 0.596740670 0.430130520
0.478712980 0.431717950 0.413908220
0.453683560 0.440734760 0.259694200
0.347769880 0.369648900 0.454474720
0.419685550 0.386653510 0.532142960
0.319113190 0.475517590 0.568044260
0.366432310 0.489534070 0.622988740
0.489125970 0.562088050 0.318952680
0.440922170 0.583097170 0.390149490
0.638148490 0.641707480 0.549521180
0.682608260 0.626664030 0.467947630
0.607955940 0.624834350 0.300467520
0.558532310 0.584628530 0.586686080
0.555288860 0.530923190 0.486638160
0.536143120 0.624345130 0.481531880
0.589263190 0.827188040 0.448314180
0.591998800 0.782713000 0.550938450
0.557785440 0.753147450 0.462848930
0.640989460 0.752889170 0.283678030
0.685593800 0.804436090 0.493743290
0.642147620 0.418269600 0.329488400
0.670517870 0.402663540 0.481986910
0.524210400 0.290030060 0.389409160
0.557667580 0.365086980 0.277056080
0.524003850 0.417176610 0.561981180
0.543539810 0.297827640 0.563322600
0.602188130 0.434921530 0.653765000
0.623648300 0.357422290 0.652262120
0.625096120 0.270206360 0.274017050
0.609931420 0.220889300 0.358443980
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)
0.22021023 0.52616215 0.33415931
0.27238378 0.39561889 0.28624212
0.14223168 0.45481868 0.23580878
0.64807437 0.64278940 0.47812014
0.56087531 0.58689903 0.51284856
0.59009479 0.77669450 0.47798202
0.27379584 0.48888488 0.29234500
0.17365076 0.53459482 0.25343807
0.36468319 0.53837999 0.36756572
0.44607989 0.46847154 0.34974697
0.37898787 0.41963996 0.49482342
0.60962584 0.57973750 0.44010786
0.63886229 0.72804824 0.43226618
0.63139654 0.42259236 0.42760215
0.56608087 0.32184341 0.35664645
0.56100774 0.36771020 0.55256437
0.28649625 0.52017480 0.19357436
0.31286157 0.51120737 0.36396507
0.19807204 0.56147143 0.15980483
0.13822643 0.59484463 0.28184730
0.59380240 0.58680317 0.33212396
0.62406042 0.50120968 0.45420821
0.63329311 0.71578888 0.32222611
0.68568912 0.77110686 0.44722483
0.39649372 0.47179292 0.40815636
0.35031573 0.45821354 0.58045535
0.44781287 0.56172114 0.32670227
0.58531171 0.37094789 0.44391080
0.59674671 0.38643423 0.63643599
0.60029319 0.25835102 0.31723983
0.20881817 0.49745118 0.39267243
0.22856686 0.57682332 0.35822232
0.26145910 0.54217417 0.16338476
0.26712849 0.37224344 0.35172410
0.30406475 0.37637227 0.25954527
0.24561415 0.37878223 0.24136536
0.11569191 0.46115036 0.18577254
0.12660824 0.43737695 0.29815629
0.16447856 0.41470127 0.21245861
0.17925126 0.58376181 0.11603691
0.10976088 0.58211059 0.30749757
0.38088220 0.55769915 0.27829587
0.36513258 0.59674067 0.43013052
0.47871298 0.43171795 0.41390822
0.45368356 0.44073476 0.25969420
0.34776988 0.36964890 0.45447472
0.41968555 0.38665351 0.53214296
0.31911319 0.47551759 0.56804426
0.36643231 0.48953407 0.62298874
0.48912597 0.56208805 0.31895268
0.44092217 0.58309717 0.39014949
0.63814849 0.64170748 0.54952118
0.68260826 0.62666403 0.46794763
0.60795594 0.62483435 0.30046752
0.55853231 0.58462853 0.58668608
0.55528886 0.53092319 0.48663816
0.53614312 0.62434513 0.48153188
0.58926319 0.82718804 0.44831418
0.59199880 0.78271300 0.55093845
0.55778544 0.75314745 0.46284893
0.64098946 0.75288917 0.28367803
0.68559380 0.80443609 0.49374329
0.64214762 0.41826960 0.32948840
0.67051787 0.40266354 0.48198691
0.52421040 0.29003006 0.38940916
0.55766758 0.36508698 0.27705608
0.52400385 0.41717661 0.56198118
0.54353981 0.29782764 0.56332260
0.60218813 0.43492153 0.65376500
0.62364830 0.35742229 0.65226212
0.62509612 0.27020636 0.27401705
0.60993142 0.22088930 0.35844398
position of ions in cartesian coordinates (Angst):
6.60630690 10.52324300 5.01238965
8.17151340 7.91237780 4.29363180
4.26695040 9.09637360 3.53713170
19.44223110 12.85578800 7.17180210
16.82625930 11.73798060 7.69272840
17.70284370 15.53389000 7.16973030
8.21387520 9.77769760 4.38517500
5.20952280 10.69189640 3.80157105
10.94049570 10.76759980 5.51348580
13.38239670 9.36943080 5.24620455
11.36963610 8.39279920 7.42235130
18.28877520 11.59475000 6.60161790
19.16586870 14.56096480 6.48399270
18.94189620 8.45184720 6.41403225
16.98242610 6.43686820 5.34969675
16.83023220 7.35420400 8.28846555
8.59488750 10.40349600 2.90361540
9.38584710 10.22414740 5.45947605
5.94216120 11.22942860 2.39707245
4.14679290 11.89689260 4.22770950
17.81407200 11.73606340 4.98185940
18.72181260 10.02419360 6.81312315
18.99879330 14.31577760 4.83339165
20.57067360 15.42213720 6.70837245
11.89481160 9.43585840 6.12234540
10.50947190 9.16427080 8.70683025
13.43438610 11.23442280 4.90053405
17.55935130 7.41895780 6.65866200
17.90240130 7.72868460 9.54653985
18.00879570 5.16702040 4.75859745
6.26454510 9.94902360 5.89008645
6.85700580 11.53646640 5.37333480
7.84377300 10.84348340 2.45077140
8.01385470 7.44486880 5.27586150
9.12194250 7.52744540 3.89317905
7.36842450 7.57564460 3.62048040
3.47075730 9.22300720 2.78658810
3.79824720 8.74753900 4.47234435
4.93435680 8.29402540 3.18687915
5.37753780 11.67523620 1.74055365
3.29282640 11.64221180 4.61246355
11.42646600 11.15398300 4.17443805
10.95397740 11.93481340 6.45195780
14.36138940 8.63435900 6.20862330
13.61050680 8.81469520 3.89541300
10.43309640 7.39297800 6.81712080
12.59056650 7.73307020 7.98214440
9.57339570 9.51035180 8.52066390
10.99296930 9.79068140 9.34483110
14.67377910 11.24176100 4.78429020
13.22766510 11.66194340 5.85224235
19.14445470 12.83414960 8.24281770
20.47824780 12.53328060 7.01921445
18.23867820 12.49668700 4.50701280
16.75596930 11.69257060 8.80029120
16.65866580 10.61846380 7.29957240
16.08429360 12.48690260 7.22297820
17.67789570 16.54376080 6.72471270
17.75996400 15.65426000 8.26407675
16.73356320 15.06294900 6.94273395
19.22968380 15.05778340 4.25517045
20.56781400 16.08872180 7.40614935
19.26442860 8.36539200 4.94232600
20.11553610 8.05327080 7.22980365
15.72631200 5.80060120 5.84113740
16.73002740 7.30173960 4.15584120
15.72011550 8.34353220 8.42971770
16.30619430 5.95655280 8.44983900
18.06564390 8.69843060 9.80647500
18.70944900 7.14844580 9.78393180
18.75288360 5.40412720 4.11025575
18.29794260 4.41778600 5.37665970
--------------------------------------------------------------------------------------------------------
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 562997. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7965. 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 2381
Maximum index for augmentation-charges 1425 (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) : 0.1440283E+04 (-0.4419182E+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 = 15006.07223182
-Hartree energ DENC = -20534.43166151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77077695
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02171305
eigenvalues EBANDS = -1101.00048915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1440.28252335 eV
energy without entropy = 1440.26081030 energy(sigma->0) = 1440.27528567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1203212E+04 (-0.1128662E+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 = 15006.07223182
-Hartree energ DENC = -20534.43166151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77077695
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03695972
eigenvalues EBANDS = -2304.22796573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.07029343 eV
energy without entropy = 237.03333371 energy(sigma->0) = 237.05797353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5997953E+03 (-0.5956901E+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 = 15006.07223182
-Hartree energ DENC = -20534.43166151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77077695
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03304378
eigenvalues EBANDS = -2904.01936556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.72502234 eV
energy without entropy = -362.75806612 energy(sigma->0) = -362.73603693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6677921E+02 (-0.6653045E+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 = 15006.07223182
-Hartree energ DENC = -20534.43166151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77077695
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01182596
eigenvalues EBANDS = -2970.77735481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.50422941 eV
energy without entropy = -429.51605537 energy(sigma->0) = -429.50817140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1470056E+01 (-0.1466685E+01)
number of electron 184.0000083 magnetization
augmentation part 8.2093709 magnetization
Broyden mixing:
rms(total) = 0.42315E+01 rms(broyden)= 0.42290E+01
rms(prec ) = 0.43907E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -20534.43166151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77077695
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01183475
eigenvalues EBANDS = -2972.24741993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.97428573 eV
energy without entropy = -430.98612048 energy(sigma->0) = -430.97823065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4496429E+02 (-0.1477563E+02)
number of electron 184.0000067 magnetization
augmentation part 6.2903846 magnetization
Broyden mixing:
rms(total) = 0.20665E+01 rms(broyden)= 0.20657E+01
rms(prec ) = 0.21041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
1.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -20959.08335613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.69402277
PAW double counting = 10084.68579409 -9939.10772861
entropy T*S EENTRO = 0.04635666
eigenvalues EBANDS = -2522.55902690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.01000070 eV
energy without entropy = -386.05635736 energy(sigma->0) = -386.02545292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3331274E+01 (-0.1196387E+01)
number of electron 184.0000066 magnetization
augmentation part 6.0268986 magnetization
Broyden mixing:
rms(total) = 0.10324E+01 rms(broyden)= 0.10322E+01
rms(prec ) = 0.10577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
1.2836 1.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21096.23638207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.45742822
PAW double counting = 14861.92644880 -14716.98690219
entropy T*S EENTRO = 0.02232584
eigenvalues EBANDS = -2389.17558291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67872690 eV
energy without entropy = -382.70105274 energy(sigma->0) = -382.68616885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1476223E+01 (-0.1918079E+00)
number of electron 184.0000067 magnetization
augmentation part 6.1133305 magnetization
Broyden mixing:
rms(total) = 0.43057E+00 rms(broyden)= 0.43050E+00
rms(prec ) = 0.45043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
2.2442 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21171.60424234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.48908276
PAW double counting = 17098.46154119 -16953.72889646
entropy T*S EENTRO = 0.04839597
eigenvalues EBANDS = -2316.18232248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.20250395 eV
energy without entropy = -381.25089992 energy(sigma->0) = -381.21863594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5171573E+00 (-0.1560469E+00)
number of electron 184.0000067 magnetization
augmentation part 6.0926363 magnetization
Broyden mixing:
rms(total) = 0.11782E+00 rms(broyden)= 0.11768E+00
rms(prec ) = 0.13736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
2.3154 1.0564 1.0564 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21253.20697461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.44053706
PAW double counting = 18717.20972525 -18572.74616798
entropy T*S EENTRO = 0.02871533
eigenvalues EBANDS = -2237.72511911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.68534665 eV
energy without entropy = -380.71406198 energy(sigma->0) = -380.69491843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7334745E-01 (-0.2031341E-01)
number of electron 184.0000066 magnetization
augmentation part 6.0783235 magnetization
Broyden mixing:
rms(total) = 0.87667E-01 rms(broyden)= 0.87583E-01
rms(prec ) = 0.10433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
2.2998 1.1778 0.8850 0.8440 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21273.66733109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.05599577
PAW double counting = 18837.16914194 -18692.69150738
entropy T*S EENTRO = 0.03643670
eigenvalues EBANDS = -2217.82867256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.61199920 eV
energy without entropy = -380.64843589 energy(sigma->0) = -380.62414476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2699517E-01 (-0.9030568E-02)
number of electron 184.0000067 magnetization
augmentation part 6.0767056 magnetization
Broyden mixing:
rms(total) = 0.74084E-01 rms(broyden)= 0.74010E-01
rms(prec ) = 0.89781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
2.1377 1.7146 1.1217 1.1217 0.8655 0.4741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21284.15490127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.24327658
PAW double counting = 18834.39180741 -18689.87470519
entropy T*S EENTRO = 0.04253886
eigenvalues EBANDS = -2207.54695784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58500403 eV
energy without entropy = -380.62754289 energy(sigma->0) = -380.59918365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2751135E-01 (-0.7839753E-02)
number of electron 184.0000066 magnetization
augmentation part 6.0752420 magnetization
Broyden mixing:
rms(total) = 0.92347E-01 rms(broyden)= 0.92182E-01
rms(prec ) = 0.10595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
2.0821 2.0821 1.0623 1.0623 0.7708 0.7708 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21302.30256594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51299560
PAW double counting = 18803.89689977 -18659.30925133
entropy T*S EENTRO = 0.04511877
eigenvalues EBANDS = -2189.71462697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.55749267 eV
energy without entropy = -380.60261144 energy(sigma->0) = -380.57253226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1174330E-01 (-0.2000047E-01)
number of electron 184.0000066 magnetization
augmentation part 6.0772751 magnetization
Broyden mixing:
rms(total) = 0.41553E-01 rms(broyden)= 0.41262E-01
rms(prec ) = 0.54699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.4384 2.4384 1.0853 1.0853 0.8533 0.6243 0.6243 0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21310.34050104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64977525
PAW double counting = 18798.16527122 -18653.56398426
entropy T*S EENTRO = 0.04749274
eigenvalues EBANDS = -2181.81774070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.54574937 eV
energy without entropy = -380.59324211 energy(sigma->0) = -380.56158029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1104169E-01 (-0.1857504E-02)
number of electron 184.0000066 magnetization
augmentation part 6.0724384 magnetization
Broyden mixing:
rms(total) = 0.29599E-01 rms(broyden)= 0.29525E-01
rms(prec ) = 0.39107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.8262 2.5550 1.1235 1.1235 0.9011 0.9011 0.9075 0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21326.31033734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91807601
PAW double counting = 18794.43073012 -18649.80054086
entropy T*S EENTRO = 0.04315003
eigenvalues EBANDS = -2166.12972305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.53470768 eV
energy without entropy = -380.57785771 energy(sigma->0) = -380.54909103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2071238E-02 (-0.9599777E-03)
number of electron 184.0000066 magnetization
augmentation part 6.0701696 magnetization
Broyden mixing:
rms(total) = 0.27210E-01 rms(broyden)= 0.27205E-01
rms(prec ) = 0.33641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
3.2392 2.5473 1.2381 1.2381 1.0450 1.0450 0.9656 0.5449 0.5449 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21339.55053770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08989042
PAW double counting = 18782.32630297 -18637.67934226
entropy T*S EENTRO = 0.04195524
eigenvalues EBANDS = -2153.07898500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.53677892 eV
energy without entropy = -380.57873416 energy(sigma->0) = -380.55076400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1035558E-01 (-0.7935694E-03)
number of electron 184.0000066 magnetization
augmentation part 6.0710083 magnetization
Broyden mixing:
rms(total) = 0.87899E-02 rms(broyden)= 0.87075E-02
rms(prec ) = 0.13556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
4.0610 2.5026 2.0185 1.1955 1.1955 0.9998 0.9998 0.9382 0.6010 0.5034
0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21350.99512508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16353962
PAW double counting = 18752.92790329 -18608.26769605
entropy T*S EENTRO = 0.04122379
eigenvalues EBANDS = -2141.73091748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.54713450 eV
energy without entropy = -380.58835829 energy(sigma->0) = -380.56087576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1187983E-01 (-0.4390315E-03)
number of electron 184.0000066 magnetization
augmentation part 6.0706477 magnetization
Broyden mixing:
rms(total) = 0.12157E-01 rms(broyden)= 0.12136E-01
rms(prec ) = 0.14174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
5.0488 2.5479 2.2312 1.1087 1.1087 1.1532 1.1532 0.8979 0.8979 0.7088
0.4872 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21360.10631743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22980904
PAW double counting = 18745.70403466 -18601.04225481
entropy T*S EENTRO = 0.04133591
eigenvalues EBANDS = -2132.69955910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.55901432 eV
energy without entropy = -380.60035023 energy(sigma->0) = -380.57279296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7746573E-02 (-0.1292565E-03)
number of electron 184.0000066 magnetization
augmentation part 6.0705998 magnetization
Broyden mixing:
rms(total) = 0.11206E-01 rms(broyden)= 0.11203E-01
rms(prec ) = 0.12586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
5.3122 2.5046 2.5046 1.2833 1.2833 1.0659 1.0659 0.9117 0.9117 0.9368
0.6163 0.4915 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21363.92510563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24572198
PAW double counting = 18744.76154865 -18600.09859543
entropy T*S EENTRO = 0.04127510
eigenvalues EBANDS = -2128.90554298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.56676090 eV
energy without entropy = -380.60803600 energy(sigma->0) = -380.58051926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6298715E-02 (-0.2959814E-04)
number of electron 184.0000066 magnetization
augmentation part 6.0701533 magnetization
Broyden mixing:
rms(total) = 0.64581E-02 rms(broyden)= 0.64550E-02
rms(prec ) = 0.74592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6081
6.3068 2.9904 2.3995 1.6082 1.3880 1.3880 1.0315 1.0315 0.9564 0.9564
0.8701 0.6503 0.4882 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21365.29919803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24679417
PAW double counting = 18752.90866686 -18608.24679682
entropy T*S EENTRO = 0.04107487
eigenvalues EBANDS = -2127.53753807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.57305961 eV
energy without entropy = -380.61413448 energy(sigma->0) = -380.58675123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7964770E-02 (-0.1104216E-03)
number of electron 184.0000066 magnetization
augmentation part 6.0700387 magnetization
Broyden mixing:
rms(total) = 0.57118E-02 rms(broyden)= 0.56818E-02
rms(prec ) = 0.64104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5806
6.6564 2.9567 2.3564 1.6506 1.4744 1.4744 1.0598 1.0598 0.9226 0.9226
0.8798 0.4479 0.4883 0.6796 0.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21366.82519829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23564894
PAW double counting = 18758.09950858 -18613.43634513
entropy T*S EENTRO = 0.04065144
eigenvalues EBANDS = -2126.00922734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58102438 eV
energy without entropy = -380.62167583 energy(sigma->0) = -380.59457486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1683156E-02 (-0.1521150E-04)
number of electron 184.0000066 magnetization
augmentation part 6.0702319 magnetization
Broyden mixing:
rms(total) = 0.25397E-02 rms(broyden)= 0.25371E-02
rms(prec ) = 0.29038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6064
6.9781 3.1534 2.1972 2.1972 1.4479 1.4479 1.1518 1.1518 0.9746 0.9746
0.8702 0.7873 0.7873 0.6470 0.4479 0.4884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.12653716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23445590
PAW double counting = 18758.12858550 -18613.46503824
entropy T*S EENTRO = 0.04056350
eigenvalues EBANDS = -2125.70867445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58270754 eV
energy without entropy = -380.62327104 energy(sigma->0) = -380.59622870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2441445E-02 (-0.1386439E-04)
number of electron 184.0000066 magnetization
augmentation part 6.0699083 magnetization
Broyden mixing:
rms(total) = 0.15877E-02 rms(broyden)= 0.15869E-02
rms(prec ) = 0.18513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6136
7.2597 3.3919 2.2082 1.8613 1.6960 1.6960 1.1057 1.1057 1.0124 1.0124
0.8601 0.8601 0.8863 0.8863 0.4479 0.4884 0.6528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.44687377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23200418
PAW double counting = 18759.21931111 -18614.55608606
entropy T*S EENTRO = 0.04050820
eigenvalues EBANDS = -2125.38795005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58514898 eV
energy without entropy = -380.62565718 energy(sigma->0) = -380.59865171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1187954E-02 (-0.6413706E-05)
number of electron 184.0000066 magnetization
augmentation part 6.0699795 magnetization
Broyden mixing:
rms(total) = 0.18787E-02 rms(broyden)= 0.18728E-02
rms(prec ) = 0.21660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6928
7.8043 4.1372 2.4692 2.4692 1.5949 1.5949 0.9969 0.9969 1.0859 1.0859
1.1572 0.4479 0.4884 0.9001 0.9001 0.6505 0.8454 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.59786744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23060488
PAW double counting = 18759.44296294 -18614.77992921
entropy T*S EENTRO = 0.04060770
eigenvalues EBANDS = -2125.23665322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58633694 eV
energy without entropy = -380.62694464 energy(sigma->0) = -380.59987284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9982190E-03 (-0.5856015E-05)
number of electron 184.0000066 magnetization
augmentation part 6.0698813 magnetization
Broyden mixing:
rms(total) = 0.85850E-03 rms(broyden)= 0.85164E-03
rms(prec ) = 0.99005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
8.0385 4.4757 2.4789 2.4789 1.4353 1.4353 1.2964 1.2964 1.2987 0.9564
0.9564 0.9925 0.9925 0.4479 0.4884 0.8715 0.6541 0.7637 0.7637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.69267613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22823483
PAW double counting = 18759.42300340 -18614.75983821
entropy T*S EENTRO = 0.04058069
eigenvalues EBANDS = -2125.14057715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58733516 eV
energy without entropy = -380.62791584 energy(sigma->0) = -380.60086205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3873847E-03 (-0.1283586E-05)
number of electron 184.0000066 magnetization
augmentation part 6.0699424 magnetization
Broyden mixing:
rms(total) = 0.32622E-03 rms(broyden)= 0.32552E-03
rms(prec ) = 0.43188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
8.1639 4.8679 2.5108 2.5108 1.5385 1.5385 1.5173 1.5173 1.1641 1.1641
0.9829 0.9829 0.9911 0.9911 0.4479 0.4884 0.8127 0.8127 0.6519 0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.71303992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22736731
PAW double counting = 18758.97604628 -18614.31285353
entropy T*S EENTRO = 0.04058250
eigenvalues EBANDS = -2125.11976260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58772254 eV
energy without entropy = -380.62830504 energy(sigma->0) = -380.60125004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2819632E-03 (-0.1199568E-05)
number of electron 184.0000066 magnetization
augmentation part 6.0699826 magnetization
Broyden mixing:
rms(total) = 0.38841E-03 rms(broyden)= 0.38797E-03
rms(prec ) = 0.45900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
8.3425 5.2373 2.6261 2.6261 2.1180 2.1180 1.3436 1.3436 0.9621 0.9621
1.0223 1.0223 1.0787 1.0787 1.0694 0.4479 0.4884 0.8199 0.6525 0.7684
0.7684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.72939961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22693284
PAW double counting = 18758.72874767 -18614.06559570
entropy T*S EENTRO = 0.04057269
eigenvalues EBANDS = -2125.10319981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58800450 eV
energy without entropy = -380.62857720 energy(sigma->0) = -380.60152873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1335396E-03 (-0.3594171E-06)
number of electron 184.0000066 magnetization
augmentation part 6.0699437 magnetization
Broyden mixing:
rms(total) = 0.18509E-03 rms(broyden)= 0.18392E-03
rms(prec ) = 0.22488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
8.6017 5.6476 3.1834 2.5486 1.8021 1.8021 1.4379 1.4379 1.1939 1.1939
0.9752 0.9752 1.1801 1.1801 0.4479 0.4884 0.6520 0.9297 0.9297 0.8899
0.7815 0.7815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.74842736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22718403
PAW double counting = 18758.59597479 -18613.93285981
entropy T*S EENTRO = 0.04058095
eigenvalues EBANDS = -2125.08452806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58813804 eV
energy without entropy = -380.62871900 energy(sigma->0) = -380.60166503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6768718E-04 (-0.2796958E-06)
number of electron 184.0000066 magnetization
augmentation part 6.0699443 magnetization
Broyden mixing:
rms(total) = 0.13970E-03 rms(broyden)= 0.13949E-03
rms(prec ) = 0.16789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7916
8.5419 6.0595 3.4681 2.4701 2.3476 1.7646 1.7646 1.2591 1.2591 0.9630
0.9630 1.0929 1.0929 1.1647 1.0114 1.0114 0.4479 0.4884 0.9820 0.6519
0.8603 0.7718 0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.75876459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22710050
PAW double counting = 18758.29579024 -18613.63265777
entropy T*S EENTRO = 0.04059144
eigenvalues EBANDS = -2125.07420296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58820573 eV
energy without entropy = -380.62879717 energy(sigma->0) = -380.60173621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3155684E-04 (-0.1022792E-06)
number of electron 184.0000066 magnetization
augmentation part 6.0699498 magnetization
Broyden mixing:
rms(total) = 0.16899E-03 rms(broyden)= 0.16893E-03
rms(prec ) = 0.19096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8095
8.7160 6.2216 3.8154 2.6079 2.3919 1.5900 1.5900 1.3856 1.3856 1.3584
1.2154 1.2154 0.9701 0.9701 1.0622 1.0622 0.4479 0.4884 0.9406 0.9406
0.8564 0.6521 0.7718 0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.76288057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22712693
PAW double counting = 18758.36072924 -18613.69761909
entropy T*S EENTRO = 0.04058673
eigenvalues EBANDS = -2125.07011794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58823729 eV
energy without entropy = -380.62882402 energy(sigma->0) = -380.60176620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2132375E-04 (-0.8759456E-07)
number of electron 184.0000066 magnetization
augmentation part 6.0699449 magnetization
Broyden mixing:
rms(total) = 0.75808E-04 rms(broyden)= 0.75084E-04
rms(prec ) = 0.87535E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8369
8.7765 6.5434 4.0993 2.5616 2.5616 1.9475 1.9475 1.4293 1.4293 1.2209
1.2209 1.2133 0.9620 0.9620 1.0691 1.0691 1.0049 1.0049 0.4479 0.4884
0.9354 0.6521 0.8290 0.7735 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.77069058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22711513
PAW double counting = 18758.41546541 -18613.75235632
entropy T*S EENTRO = 0.04058519
eigenvalues EBANDS = -2125.06231486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58825861 eV
energy without entropy = -380.62884381 energy(sigma->0) = -380.60178701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1197272E-04 (-0.5516557E-07)
number of electron 184.0000066 magnetization
augmentation part 6.0699505 magnetization
Broyden mixing:
rms(total) = 0.95468E-04 rms(broyden)= 0.95407E-04
rms(prec ) = 0.10568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
8.8426 6.8083 4.5053 2.6769 2.6769 1.9571 1.9571 1.3224 1.3224 1.3821
1.3821 1.1765 1.1765 0.9665 0.9665 1.0275 1.0275 0.4479 0.4884 1.0305
0.9394 0.9394 0.6521 0.8444 0.7766 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.77405788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22710398
PAW double counting = 18758.45541948 -18613.79229821
entropy T*S EENTRO = 0.04058559
eigenvalues EBANDS = -2125.05896095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58827058 eV
energy without entropy = -380.62885618 energy(sigma->0) = -380.60179912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5392576E-05 (-0.2325804E-07)
number of electron 184.0000066 magnetization
augmentation part 6.0699505 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15006.07223182
-Hartree energ DENC = -21367.77810942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22718054
PAW double counting = 18758.49986076 -18613.83674643
entropy T*S EENTRO = 0.04058432
eigenvalues EBANDS = -2125.05498317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58827598 eV
energy without entropy = -380.62886030 energy(sigma->0) = -380.60180408
--------------------------------------------------------------------------------------------------------
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 -57.4587 2 -57.3325 3 -57.9056 4 -57.6943 5 -57.6197
6 -58.0937 7 -92.9188 8 -93.4121 9 -92.8890 10 -93.0614
11 -92.7574 12 -93.1978 13 -93.6883 14 -93.2171 15 -92.7916
16 -92.9718 17 -79.2641 18 -79.4879 19 -80.3704 20 -80.1733
21 -79.5355 22 -79.9279 23 -80.5178 24 -80.3121 25 -71.8763
26 -72.2659 27 -72.3021 28 -72.0384 29 -72.5661 30 -72.2317
31 -41.6121 32 -41.5082 33 -43.3128 34 -41.1317 35 -41.0923
36 -41.1939 37 -41.7039 38 -41.7372 39 -41.6675 40 -44.6525
41 -44.6101 42 -39.6232 43 -39.8036 44 -39.6917 45 -40.1378
46 -39.5510 47 -39.8226 48 -42.9616 49 -42.9727 50 -41.3370
51 -42.4832 52 -41.8972 53 -41.8361 54 -43.4531 55 -41.4579
56 -41.0712 57 -41.0283 58 -41.8446 59 -41.8577 60 -41.7773
61 -44.8605 62 -44.8102 63 -39.8370 64 -39.9388 65 -39.8191
66 -39.7441 67 -39.8652 68 -39.8958 69 -43.2647 70 -43.2184
71 -42.9793 72 -43.0192
E-fermi : -5.1847 XC(G=0): -1.0263 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0944 2.00000
2 -24.9368 2.00000
3 -24.5698 2.00000
4 -24.3802 2.00000
5 -24.2128 2.00000
6 -23.9181 2.00000
7 -23.6124 2.00000
8 -23.3848 2.00000
9 -20.7506 2.00000
10 -20.4880 2.00000
11 -20.4045 2.00000
12 -20.0727 2.00000
13 -19.6289 2.00000
14 -19.0310 2.00000
15 -17.4575 2.00000
16 -17.1540 2.00000
17 -16.9204 2.00000
18 -16.6167 2.00000
19 -16.2532 2.00000
20 -16.1902 2.00000
21 -13.7553 2.00000
22 -13.5147 2.00000
23 -13.4658 2.00000
24 -13.1418 2.00000
25 -12.8867 2.00000
26 -12.7046 2.00000
27 -12.5682 2.00000
28 -12.4379 2.00000
29 -12.2607 2.00000
30 -12.0387 2.00000
31 -11.7235 2.00000
32 -11.6732 2.00000
33 -11.4176 2.00000
34 -11.3855 2.00000
35 -11.3403 2.00000
36 -10.7031 2.00000
37 -10.6331 2.00000
38 -10.4660 2.00000
39 -10.1609 2.00000
40 -10.0879 2.00000
41 -10.0449 2.00000
42 -9.9291 2.00000
43 -9.8740 2.00000
44 -9.8566 2.00000
45 -9.7180 2.00000
46 -9.6543 2.00000
47 -9.5695 2.00000
48 -9.5462 2.00000
49 -9.4902 2.00000
50 -9.3192 2.00000
51 -9.2791 2.00000
52 -9.1060 2.00000
53 -9.0287 2.00000
54 -9.0150 2.00000
55 -8.9142 2.00000
56 -8.8838 2.00000
57 -8.8532 2.00000
58 -8.7260 2.00000
59 -8.6119 2.00000
60 -8.5119 2.00000
61 -8.3985 2.00000
62 -8.2551 2.00000
63 -8.2090 2.00000
64 -8.1328 2.00000
65 -7.9863 2.00000
66 -7.9326 2.00000
67 -7.8949 2.00000
68 -7.7342 2.00000
69 -7.7153 2.00000
70 -7.6924 2.00000
71 -7.5439 2.00000
72 -7.4871 2.00000
73 -7.3007 2.00000
74 -7.2817 2.00000
75 -7.1793 2.00000
76 -7.0773 2.00000
77 -7.0569 2.00000
78 -6.9230 2.00000
79 -6.8947 2.00000
80 -6.8613 2.00000
81 -6.7773 2.00000
82 -6.6370 2.00000
83 -6.5138 2.00000
84 -6.4199 2.00000
85 -6.1881 2.00000
86 -5.8695 2.00001
87 -5.8425 2.00003
88 -5.6636 2.00367
89 -5.6154 2.00944
90 -5.3747 2.03816
91 -5.3645 2.02233
92 -5.3267 1.92635
93 -0.8720 -0.00000
94 -0.7230 -0.00000
95 -0.5349 -0.00000
96 -0.3983 -0.00000
97 -0.2905 -0.00000
98 -0.1945 -0.00000
99 -0.1109 -0.00000
100 -0.0049 -0.00000
101 0.0683 -0.00000
102 0.1671 0.00000
103 0.2095 0.00000
104 0.2885 0.00000
105 0.3580 0.00000
106 0.3783 0.00000
107 0.4397 0.00000
108 0.4799 0.00000
109 0.4968 0.00000
110 0.5471 0.00000
111 0.5784 0.00000
112 0.6578 0.00000
113 0.6864 0.00000
114 0.7014 0.00000
115 0.7443 0.00000
116 0.7672 0.00000
117 0.7926 0.00000
118 0.8177 0.00000
119 0.8356 0.00000
120 0.8837 0.00000
121 0.8995 0.00000
122 0.9048 0.00000
123 0.9712 0.00000
124 0.9880 0.00000
125 1.0097 0.00000
126 1.0459 0.00000
127 1.0778 0.00000
128 1.0854 0.00000
129 1.1170 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
10.172 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.527 17.986 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.309 0.001 -0.003 8.433 -0.003 0.005
0.003 0.004 0.001 -4.307 0.001 -0.003 8.428 -0.002
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.421
-0.004 -0.005 8.433 -0.003 0.005 -18.635 0.005 -0.010
-0.010 -0.013 -0.003 8.428 -0.002 0.005 -18.627 0.003
0.003 0.004 0.005 -0.002 8.421 -0.010 0.003 -18.612
total augmentation occupancy for first ion, spin component: 1
7.291 -3.095 0.094 0.196 -0.030 0.014 0.031 -0.005
-3.095 1.341 -0.071 -0.155 0.031 -0.008 -0.017 0.003
0.094 -0.071 1.592 -0.001 -0.006 0.138 -0.003 0.006
0.196 -0.155 -0.001 1.589 0.004 -0.003 0.132 -0.001
-0.030 0.031 -0.006 0.004 1.611 0.006 -0.001 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4605.04753 4519.74868 5881.26348 589.27078 -518.16541 1156.84645
Hartree 6590.79343 6647.68599 8129.30281 548.24450 -448.09433 1142.83963
E(xc) -722.35385 -722.94476 -722.91370 0.02399 -0.40896 -0.20473
Local -13179.66092-13162.06489-15984.72242 -1140.60152 946.25267 -2303.29247
n-local -61.30832 -58.95442 -57.85084 -2.15984 2.27409 -1.78067
augment 10.42170 10.18785 9.55418 -0.15186 1.26878 -0.04344
Kinetic 2738.40982 2737.85512 2716.44430 11.35463 17.52829 7.20743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8878652 -15.7236955 -16.1594354 5.9806733 0.6551346 1.5722052
in kB -1.0481560 -2.7991276 -2.8766979 1.0646777 0.1166269 0.2798835
external PRESSURE = -2.2413272 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
-----------------------------------------------------------------------------------------------
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0.637E+02 0.185E+03 0.267E+02 -.633E+02 -.182E+03 -.264E+02 -.382E+00 -.313E+01 -.360E+00 -.454E-04 -.540E-04 -.306E-04
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0.866E+02 -.204E+02 -.259E+02 -.935E+02 0.228E+02 0.246E+02 0.673E+01 -.239E+01 0.128E+01 -.109E-04 -.655E-05 0.317E-04
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0.116E+02 -.126E+02 -.842E+02 -.117E+02 0.125E+02 0.889E+02 0.450E+00 0.258E+00 -.524E+01 0.222E-04 -.176E-05 -.874E-05
0.294E+02 0.317E+02 -.110E+02 -.312E+02 -.338E+02 0.108E+02 0.556E+00 0.395E+01 0.121E+01 0.447E-04 -.148E-04 0.143E-05
0.500E+02 -.510E+02 -.267E+01 -.524E+02 0.528E+02 0.152E+01 0.297E+01 -.306E+01 0.193E+01 0.445E-04 -.592E-05 0.144E-04
0.113E+02 -.821E+02 0.144E+02 -.114E+02 0.869E+02 -.165E+02 0.196E+00 -.489E+01 0.213E+01 0.991E-05 -.250E-04 0.117E-04
0.415E+01 -.367E+02 -.729E+02 -.392E+01 0.373E+02 0.782E+02 -.198E+00 -.602E+00 -.531E+01 0.104E-04 -.132E-04 0.141E-04
0.624E+02 -.155E+02 0.632E+00 -.671E+02 0.132E+02 -.175E+01 0.479E+01 0.226E+01 0.110E+01 0.220E-04 -.113E-04 0.824E-05
-.348E+02 -.883E+02 0.885E+02 0.367E+02 0.946E+02 -.938E+02 -.198E+01 -.626E+01 0.516E+01 0.691E-05 -.355E-04 -.415E-05
-.367E+02 -.892E+02 -.740E+02 0.370E+02 0.952E+02 0.802E+02 -.221E+00 -.587E+01 -.605E+01 -.410E-05 -.404E-04 -.781E-05
-.468E+02 0.147E+02 0.526E+02 0.474E+02 -.149E+02 -.553E+02 -.640E+00 0.107E+00 0.292E+01 -.133E-04 -.539E-04 0.242E-04
-.730E+02 0.270E+02 -.188E+02 0.755E+02 -.280E+02 0.206E+02 -.249E+01 0.798E+00 -.172E+01 -.313E-04 -.331E-04 -.330E-04
0.355E+02 0.459E+02 0.732E+00 -.381E+02 -.472E+02 0.256E+00 0.262E+01 0.133E+01 -.968E+00 0.111E-03 -.124E-04 -.231E-04
0.492E+01 0.165E+01 0.535E+02 -.545E+01 0.638E-01 -.559E+02 0.543E+00 -.177E+01 0.245E+01 0.775E-04 -.810E-04 0.553E-04
0.330E+02 -.243E+01 -.300E+02 -.353E+02 0.443E+01 0.302E+02 0.233E+01 -.202E+01 -.302E+00 0.625E-04 -.341E-04 -.238E-04
0.164E+02 0.586E+02 -.251E+02 -.174E+02 -.613E+02 0.255E+02 0.110E+01 0.282E+01 -.337E+00 0.475E-04 0.671E-05 -.542E-04
-.279E+02 -.564E+02 -.583E+02 0.289E+02 0.632E+02 0.602E+02 -.110E+01 -.687E+01 -.190E+01 0.836E-05 -.291E-04 -.375E-04
-.766E+02 0.575E+02 -.474E+02 0.820E+02 -.615E+02 0.490E+02 -.556E+01 0.406E+01 -.172E+01 -.417E-05 -.398E-05 -.510E-04
-.718E+02 0.109E+02 0.646E+02 0.771E+02 -.926E+01 -.694E+02 -.523E+01 -.166E+01 0.472E+01 -.165E-03 -.153E-04 0.160E-03
-.362E+02 0.838E+02 -.328E+02 0.382E+02 -.894E+02 0.373E+02 -.199E+01 0.543E+01 -.438E+01 -.720E-04 0.200E-03 -.114E-03
-----------------------------------------------------------------------------------------------
0.269E+02 -.473E+02 -.362E+02 -.298E-12 0.767E-12 -.853E-13 -.269E+02 0.473E+02 0.362E+02 0.113E-02 -.300E-02 -.524E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.60631 10.52324 5.01239 -0.040399 -0.025050 -0.030293
8.17151 7.91238 4.29363 -0.020577 -0.020229 -0.011009
4.26695 9.09637 3.53713 -0.032660 -0.031030 -0.018701
19.44223 12.85579 7.17180 0.470114 0.316751 0.290215
16.82626 11.73798 7.69273 -1.791579 -1.389751 -1.426379
17.70284 15.53389 7.16973 0.090672 -0.068877 -0.024682
8.21388 9.77770 4.38517 0.111420 0.007084 0.081319
5.20952 10.69190 3.80157 0.032607 -0.076551 0.087369
10.94050 10.76760 5.51349 -0.885971 -0.312838 -0.026431
13.38240 9.36943 5.24620 0.471554 1.749335 0.951861
11.36964 8.39280 7.42235 -0.233948 -0.214934 -0.227981
18.28878 11.59475 6.60162 -0.803273 -0.261298 -0.971476
19.16587 14.56096 6.48399 0.087523 0.007938 -0.009181
18.94190 8.45185 6.41403 0.095170 -0.108775 -0.529136
16.98243 6.43687 5.34970 -0.124776 -0.267940 -0.523844
16.83023 7.35420 8.28847 -0.429735 -0.358337 -0.909476
8.59489 10.40350 2.90362 -0.072624 0.055162 -0.074357
9.38585 10.22415 5.45948 -0.310549 0.043785 0.069404
5.94216 11.22943 2.39707 -0.107753 0.096871 -0.190744
4.14679 11.89689 4.22771 -0.213564 0.101092 0.054750
17.81407 11.73606 4.98186 0.508226 0.284462 0.594299
18.72181 10.02419 6.81312 0.419025 0.051604 0.104371
18.99879 14.31578 4.83339 0.089772 0.024362 0.131125
20.57067 15.42214 6.70837 0.019349 0.115430 -0.204091
11.89481 9.43586 6.12235 -0.091708 -0.227492 -0.235133
10.50947 9.16427 8.70683 0.168710 -0.060923 -0.111615
13.43439 11.23442 4.90053 5.444929 -1.844672 0.705685
17.55935 7.41896 6.65866 0.174816 0.482384 0.922293
17.90240 7.72868 9.54654 0.685383 0.061968 0.559336
18.00880 5.16702 4.75860 -0.239203 0.293782 0.073586
6.26455 9.94902 5.89009 -0.017019 0.010124 0.013762
6.85701 11.53647 5.37333 -0.016174 -0.005287 -0.003394
7.84377 10.84348 2.45077 0.048924 -0.043435 0.031502
8.01385 7.44487 5.27586 -0.014520 0.013647 0.044903
9.12194 7.52745 3.89318 -0.004260 0.029188 -0.012486
7.36842 7.57564 3.62048 -0.001588 -0.027937 -0.015132
3.47076 9.22301 2.78659 0.008093 -0.020590 0.006097
3.79825 8.74754 4.47234 0.014764 0.018890 -0.028928
4.93436 8.29403 3.18688 -0.011602 0.013848 -0.003747
5.37754 11.67524 1.74055 0.104861 -0.078155 0.119449
3.29283 11.64221 4.61246 0.081977 0.014899 -0.037320
11.42647 11.15398 4.17444 -0.546760 0.008959 -0.153683
10.95398 11.93481 6.45196 0.055376 -0.051644 0.003747
14.36139 8.63436 6.20862 -0.312884 0.556667 -0.621782
13.61051 8.81470 3.89541 -0.301791 -0.279225 -0.228845
10.43310 7.39298 6.81712 0.023523 -0.037188 0.231750
12.59057 7.73307 7.98214 -0.073974 0.065385 -0.020479
9.57340 9.51035 8.52066 -0.139018 0.021551 -0.017412
10.99297 9.79068 9.34483 0.056281 0.017248 0.048114
14.67378 11.24176 4.78429 -4.014791 0.734992 0.485664
13.22767 11.66194 5.85224 0.867398 -0.196993 -0.883602
19.14445 12.83415 8.24282 0.633302 0.189736 -0.149803
20.47825 12.53328 7.01921 0.295779 0.297064 0.163254
18.23868 12.49669 4.50701 -0.334221 -0.344739 0.427936
16.75597 11.69257 8.80029 0.368247 0.180987 -0.576255
16.65867 10.61846 7.29957 -1.256757 1.866482 0.985772
16.08429 12.48690 7.22298 0.634802 -1.265489 0.791766
17.67790 16.54376 6.72471 0.049298 -0.066113 0.015144
17.75996 15.65426 8.26408 0.029285 -0.018762 -0.034844
16.73356 15.06295 6.94273 0.086400 -0.065319 -0.013777
19.22968 15.05778 4.25517 0.001783 0.080939 -0.081907
20.56781 16.08872 7.40615 0.041434 0.204977 0.126302
19.26443 8.36539 4.94233 0.003580 -0.062505 0.216622
20.11554 8.05327 7.22980 0.064909 -0.194840 0.054557
15.72631 5.80060 5.84114 0.002792 -0.000995 0.020528
16.73003 7.30174 4.15584 0.012231 -0.054757 0.058954
15.72012 8.34353 8.42972 0.046431 -0.016378 -0.071351
16.30619 5.95655 8.44984 0.084122 0.145422 0.015980
18.06564 8.69843 9.80647 -0.012609 -0.034195 0.037560
18.70945 7.14845 9.78393 -0.180780 0.122094 -0.072031
18.75288 5.40413 4.11026 0.092655 0.013797 -0.075219
18.29794 4.41779 5.37666 0.059549 -0.165665 0.101553
-----------------------------------------------------------------------------------
total drift: 0.006199 -0.008191 -0.021741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.5882759765 eV
energy without entropy= -380.6288602977 energy(sigma->0) = -380.60180408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.496 0.013 2.181
2 0.672 1.505 0.017 2.194
3 0.672 1.503 0.017 2.192
4 0.676 1.517 0.014 2.206
5 0.666 1.459 0.015 2.141
6 0.670 1.498 0.017 2.185
7 0.668 0.963 0.336 1.967
8 0.673 0.964 0.322 1.959
9 0.683 0.969 0.272 1.925
10 0.684 0.935 0.201 1.820
11 0.678 0.980 0.235 1.893
12 0.669 0.978 0.352 1.999
13 0.671 0.955 0.317 1.943
14 0.672 0.963 0.276 1.911
15 0.679 0.983 0.239 1.901
16 0.680 0.980 0.236 1.896
17 1.244 2.949 0.010 4.203
18 1.237 2.973 0.005 4.215
19 1.242 2.951 0.010 4.203
20 1.245 2.946 0.010 4.201
21 1.245 2.925 0.010 4.179
22 1.233 2.987 0.004 4.225
23 1.243 2.951 0.010 4.204
24 1.246 2.948 0.011 4.204
25 0.975 2.206 0.006 3.187
26 0.965 2.233 0.014 3.212
27 1.018 2.009 0.013 3.040
28 0.975 2.190 0.006 3.170
29 0.962 2.247 0.014 3.223
30 0.965 2.232 0.014 3.211
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 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 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 0.144 0.001 0.000 0.144
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.166
50 0.122 0.002 0.000 0.123
51 0.153 0.003 0.000 0.157
52 0.157 0.002 0.000 0.160
53 0.160 0.002 0.000 0.162
54 0.146 0.005 0.000 0.151
55 0.157 0.002 0.000 0.160
56 0.145 0.002 0.000 0.147
57 0.151 0.002 0.000 0.153
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.163
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.160 0.004 0.000 0.165
70 0.159 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.08 55.50 3.02 91.60
total amount of memory used by VASP MPI-rank0 562997. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7965. 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): 686.105
User time (sec): 617.193
System time (sec): 68.912
Elapsed time (sec): 687.733
Maximum memory used (kb): 1305116.
Average memory used (kb): N/A
Minor page faults: 374874
Major page faults: 0
Voluntary context switches: 12755