./iterations/neb0_image09_iter4_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 2024.09.28 23:05:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.223 0.525 0.339- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.275 0.395 0.291- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.145 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.640 0.473- 53 1.10 52 1.11 13 1.86 12 1.88
5 0.543 0.584 0.479- 55 1.05 57 1.14 56 1.14 12 1.80
6 0.587 0.778 0.473- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.277 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.258- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.537 0.374- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.457 0.473 0.373- 45 1.48 44 1.51 27 1.67 25 1.73
11 0.383 0.421 0.498- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.597 0.577 0.426- 22 1.65 21 1.67 5 1.80 4 1.88
13 0.635 0.727 0.429- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.628 0.424 0.422- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.563 0.322 0.351- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.558 0.368 0.546- 67 1.49 68 1.49 29 1.73 28 1.76
17 0.290 0.522 0.200- 33 0.98 7 1.65
18 0.317 0.509 0.369- 7 1.65 9 1.65
19 0.201 0.560 0.164- 40 0.97 8 1.68
20 0.141 0.595 0.285- 41 0.97 8 1.67
21 0.595 0.585 0.316- 54 0.98 12 1.67
22 0.617 0.502 0.450- 14 1.64 12 1.65
23 0.630 0.716 0.318- 61 0.97 13 1.68
24 0.682 0.768 0.444- 62 0.97 13 1.67
25 0.403 0.475 0.415- 10 1.73 9 1.75 11 1.75
26 0.354 0.458 0.583- 49 1.02 48 1.02 11 1.73
27 0.476 0.552 0.375- 50 1.06 51 1.08 10 1.67
28 0.582 0.372 0.440- 14 1.74 16 1.76 15 1.76
29 0.593 0.387 0.633- 70 1.01 69 1.02 16 1.73
30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.398- 1 1.10
32 0.231 0.576 0.364- 1 1.10
33 0.264 0.542 0.169- 17 0.98
34 0.270 0.372 0.356- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.249 0.378 0.246- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.303- 3 1.10
39 0.168 0.414 0.217- 3 1.10
40 0.183 0.583 0.121- 19 0.97
41 0.113 0.583 0.311- 20 0.97
42 0.385 0.558 0.284- 9 1.49
43 0.368 0.596 0.435- 9 1.49
44 0.482 0.421 0.427- 10 1.51
45 0.460 0.456 0.278- 10 1.48
46 0.352 0.371 0.458- 11 1.49
47 0.423 0.386 0.537- 11 1.49
48 0.322 0.475 0.573- 26 1.02
49 0.370 0.489 0.627- 26 1.02
50 0.503 0.568 0.334- 27 1.06
51 0.483 0.576 0.438- 27 1.08
52 0.633 0.642 0.546- 4 1.11
53 0.671 0.622 0.461- 4 1.10
54 0.607 0.627 0.294- 21 0.98
55 0.541 0.573 0.547- 5 1.05
56 0.522 0.545 0.445- 5 1.14
57 0.526 0.633 0.464- 5 1.14
58 0.586 0.828 0.444- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.555 0.753 0.458- 6 1.10
61 0.638 0.754 0.280- 23 0.97
62 0.682 0.804 0.489- 24 0.97
63 0.639 0.419 0.325- 14 1.49
64 0.667 0.404 0.477- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.555 0.365 0.272- 15 1.49
67 0.521 0.418 0.553- 16 1.49
68 0.540 0.299 0.558- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.01
71 0.622 0.271 0.270- 30 1.02
72 0.607 0.222 0.355- 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)
0.223311660 0.525358880 0.339385550
0.275289990 0.395186690 0.290511550
0.145087610 0.454140180 0.240625380
0.636992150 0.640437750 0.473165730
0.543445960 0.583689480 0.478757230
0.586928450 0.777580360 0.473151880
0.277297740 0.488399310 0.297573600
0.176627030 0.533869680 0.258392790
0.368792720 0.537484460 0.373530050
0.457155390 0.472985780 0.373353410
0.383109360 0.420533370 0.497845640
0.597391700 0.576936340 0.426410110
0.634528000 0.727037480 0.428550860
0.627684420 0.424032450 0.421701950
0.562814930 0.322450150 0.351326350
0.557537720 0.368493620 0.546035240
0.289871030 0.521564390 0.199767820
0.317181860 0.508677900 0.368537540
0.201120960 0.559701800 0.164104460
0.141268890 0.595002100 0.285264090
0.594966480 0.584821300 0.315621810
0.617066960 0.501816570 0.449609310
0.630192920 0.716331010 0.317934310
0.682125820 0.768472050 0.444121600
0.403474740 0.474601830 0.415491110
0.353952330 0.458324490 0.583462800
0.476011110 0.551661270 0.375409930
0.582388370 0.371853570 0.440177960
0.593027230 0.387269250 0.633429710
0.597827760 0.259936440 0.314124990
0.211713910 0.496751550 0.397870190
0.231150500 0.576181280 0.363570810
0.264320280 0.541575180 0.169043930
0.270140190 0.372238630 0.356395970
0.307019840 0.376196390 0.263740470
0.248520610 0.378085500 0.245824390
0.118573050 0.460310490 0.190580380
0.129560880 0.436378740 0.302810970
0.167504030 0.414339110 0.217007390
0.182648760 0.582771130 0.120885280
0.112907220 0.582651410 0.311354500
0.385082640 0.557556570 0.283712450
0.367579560 0.596438980 0.434686340
0.481895140 0.420909070 0.426892900
0.460067760 0.455688370 0.277600960
0.351583170 0.371281160 0.457824990
0.422555640 0.386207430 0.537355720
0.322333080 0.474744550 0.572517060
0.369967720 0.488652160 0.627469030
0.502534380 0.567932930 0.334398610
0.483138160 0.575923290 0.438257450
0.632706250 0.641973970 0.546344140
0.670971420 0.621702740 0.460860240
0.607414180 0.627316500 0.293914620
0.540767610 0.573042860 0.547139790
0.521631260 0.544588430 0.445292810
0.526063430 0.632835360 0.463765710
0.586175420 0.827987290 0.443792190
0.588988420 0.783069220 0.546108140
0.554858160 0.753384010 0.457976370
0.638232720 0.753745650 0.280031970
0.682473230 0.803505670 0.488739900
0.639232840 0.418935000 0.325036770
0.666870060 0.403616430 0.476582350
0.521040310 0.290583330 0.384259700
0.554637350 0.365479590 0.271809780
0.520607030 0.417847720 0.552805750
0.540486630 0.299100110 0.558144760
0.599468420 0.435888270 0.648342260
0.619939090 0.358131280 0.646494650
0.622459900 0.270965800 0.269858980
0.607386340 0.222139850 0.355332650
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)
0.22331166 0.52535888 0.33938555
0.27528999 0.39518669 0.29051155
0.14508761 0.45414018 0.24062538
0.63699215 0.64043775 0.47316573
0.54344596 0.58368948 0.47875723
0.58692845 0.77758036 0.47315188
0.27729774 0.48839931 0.29757360
0.17662703 0.53386968 0.25839279
0.36879272 0.53748446 0.37353005
0.45715539 0.47298578 0.37335341
0.38310936 0.42053337 0.49784564
0.59739170 0.57693634 0.42641011
0.63452800 0.72703748 0.42855086
0.62768442 0.42403245 0.42170195
0.56281493 0.32245015 0.35132635
0.55753772 0.36849362 0.54603524
0.28987103 0.52156439 0.19976782
0.31718186 0.50867790 0.36853754
0.20112096 0.55970180 0.16410446
0.14126889 0.59500210 0.28526409
0.59496648 0.58482130 0.31562181
0.61706696 0.50181657 0.44960931
0.63019292 0.71633101 0.31793431
0.68212582 0.76847205 0.44412160
0.40347474 0.47460183 0.41549111
0.35395233 0.45832449 0.58346280
0.47601111 0.55166127 0.37540993
0.58238837 0.37185357 0.44017796
0.59302723 0.38726925 0.63342971
0.59782776 0.25993644 0.31412499
0.21171391 0.49675155 0.39787019
0.23115050 0.57618128 0.36357081
0.26432028 0.54157518 0.16904393
0.27014019 0.37223863 0.35639597
0.30701984 0.37619639 0.26374047
0.24852061 0.37808550 0.24582439
0.11857305 0.46031049 0.19058038
0.12956088 0.43637874 0.30281097
0.16750403 0.41433911 0.21700739
0.18264876 0.58277113 0.12088528
0.11290722 0.58265141 0.31135450
0.38508264 0.55755657 0.28371245
0.36757956 0.59643898 0.43468634
0.48189514 0.42090907 0.42689290
0.46006776 0.45568837 0.27760096
0.35158317 0.37128116 0.45782499
0.42255564 0.38620743 0.53735572
0.32233308 0.47474455 0.57251706
0.36996772 0.48865216 0.62746903
0.50253438 0.56793293 0.33439861
0.48313816 0.57592329 0.43825745
0.63270625 0.64197397 0.54634414
0.67097142 0.62170274 0.46086024
0.60741418 0.62731650 0.29391462
0.54076761 0.57304286 0.54713979
0.52163126 0.54458843 0.44529281
0.52606343 0.63283536 0.46376571
0.58617542 0.82798729 0.44379219
0.58898842 0.78306922 0.54610814
0.55485816 0.75338401 0.45797637
0.63823272 0.75374565 0.28003197
0.68247323 0.80350567 0.48873990
0.63923284 0.41893500 0.32503677
0.66687006 0.40361643 0.47658235
0.52104031 0.29058333 0.38425970
0.55463735 0.36547959 0.27180978
0.52060703 0.41784772 0.55280575
0.54048663 0.29910011 0.55814476
0.59946842 0.43588827 0.64834226
0.61993909 0.35813128 0.64649465
0.62245990 0.27096580 0.26985898
0.60738634 0.22213985 0.35533265
position of ions in cartesian coordinates (Angst):
6.69934980 10.50717760 5.09078325
8.25869970 7.90373380 4.35767325
4.35262830 9.08280360 3.60938070
19.10976450 12.80875500 7.09748595
16.30337880 11.67378960 7.18135845
17.60785350 15.55160720 7.09727820
8.31893220 9.76798620 4.46360400
5.29881090 10.67739360 3.87589185
11.06378160 10.74968920 5.60295075
13.71466170 9.45971560 5.60030115
11.49328080 8.41066740 7.46768460
17.92175100 11.53872680 6.39615165
19.03584000 14.54074960 6.42826290
18.83053260 8.48064900 6.32552925
16.88444790 6.44900300 5.26989525
16.72613160 7.36987240 8.19052860
8.69613090 10.43128780 2.99651730
9.51545580 10.17355800 5.52806310
6.03362880 11.19403600 2.46156690
4.23806670 11.90004200 4.27896135
17.84899440 11.69642600 4.73432715
18.51200880 10.03633140 6.74413965
18.90578760 14.32662020 4.76901465
20.46377460 15.36944100 6.66182400
12.10424220 9.49203660 6.23236665
10.61856990 9.16648980 8.75194200
14.28033330 11.03322540 5.63114895
17.47165110 7.43707140 6.60266940
17.79081690 7.74538500 9.50144565
17.93483280 5.19872880 4.71187485
6.35141730 9.93503100 5.96805285
6.93451500 11.52362560 5.45356215
7.92960840 10.83150360 2.53565895
8.10420570 7.44477260 5.34593955
9.21059520 7.52392780 3.95610705
7.45561830 7.56171000 3.68736585
3.55719150 9.20620980 2.85870570
3.88682640 8.72757480 4.54216455
5.02512090 8.28678220 3.25511085
5.47946280 11.65542260 1.81327920
3.38721660 11.65302820 4.67031750
11.55247920 11.15113140 4.25568675
11.02738680 11.92877960 6.52029510
14.45685420 8.41818140 6.40339350
13.80203280 9.11376740 4.16401440
10.54749510 7.42562320 6.86737485
12.67666920 7.72414860 8.06033580
9.66999240 9.49489100 8.58775590
11.09903160 9.77304320 9.41203545
15.07603140 11.35865860 5.01597915
14.49414480 11.51846580 6.57386175
18.98118750 12.83947940 8.19516210
20.12914260 12.43405480 6.91290360
18.22242540 12.54633000 4.40871930
16.22302830 11.46085720 8.20709685
15.64893780 10.89176860 6.67939215
15.78190290 12.65670720 6.95648565
17.58526260 16.55974580 6.65688285
17.66965260 15.66138440 8.19162210
16.64574480 15.06768020 6.86964555
19.14698160 15.07491300 4.20047955
20.47419690 16.07011340 7.33109850
19.17698520 8.37870000 4.87555155
20.00610180 8.07232860 7.14873525
15.63120930 5.81166660 5.76389550
16.63912050 7.30959180 4.07714670
15.61821090 8.35695440 8.29208625
16.21459890 5.98200220 8.37217140
17.98405260 8.71776540 9.72513390
18.59817270 7.16262560 9.69741975
18.67379700 5.41931600 4.04788470
18.22159020 4.44279700 5.32998975
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 1423 (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) : 0.1452694E+04 (-0.4427368E+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 = 15606.16828501
-Hartree energ DENC = -21119.38239810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.00067641
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03451940
eigenvalues EBANDS = -1104.90797099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.69402511 eV
energy without entropy = 1452.72854451 energy(sigma->0) = 1452.70553158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216050E+04 (-0.1142610E+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 = 15606.16828501
-Hartree energ DENC = -21119.38239810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.00067641
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943412
eigenvalues EBANDS = -2321.03230769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.64364193 eV
energy without entropy = 236.60420781 energy(sigma->0) = 236.63049723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5967916E+03 (-0.5928404E+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 = 15606.16828501
-Hartree energ DENC = -21119.38239810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.00067641
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01813056
eigenvalues EBANDS = -2917.80257045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.14792439 eV
energy without entropy = -360.16605495 energy(sigma->0) = -360.15396791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7133682E+02 (-0.7103582E+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 = 15606.16828501
-Hartree energ DENC = -21119.38239810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.00067641
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03217477
eigenvalues EBANDS = -2989.15343501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.48474474 eV
energy without entropy = -431.51691950 energy(sigma->0) = -431.49546966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1570060E+01 (-0.1567287E+01)
number of electron 183.9999896 magnetization
augmentation part 8.2675693 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44242E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21119.38239810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.00067641
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03272291
eigenvalues EBANDS = -2990.72404299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.05480458 eV
energy without entropy = -433.08752749 energy(sigma->0) = -433.06571222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4555533E+02 (-0.1470764E+02)
number of electron 183.9999919 magnetization
augmentation part 6.3739903 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21546.01162766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.07386177
PAW double counting = 10159.10571795 -10013.61335863
entropy T*S EENTRO = 0.04572316
eigenvalues EBANDS = -2538.50977764
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.49947045 eV
energy without entropy = -387.54519361 energy(sigma->0) = -387.51471150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454171E+01 (-0.1287655E+01)
number of electron 183.9999922 magnetization
augmentation part 6.0884196 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
1.2905 1.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21688.88937571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.16591452
PAW double counting = 15103.37246284 -14958.60262717
entropy T*S EENTRO = 0.04338915
eigenvalues EBANDS = -2399.54505342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04529918 eV
energy without entropy = -384.08868833 energy(sigma->0) = -384.05976223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1401732E+01 (-0.3298335E+00)
number of electron 183.9999919 magnetization
augmentation part 6.1861598 magnetization
Broyden mixing:
rms(total) = 0.43869E+00 rms(broyden)= 0.43860E+00
rms(prec ) = 0.45770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
2.2147 1.0645 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21763.76450035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.12006944
PAW double counting = 17373.73015053 -17229.18085055
entropy T*S EENTRO = 0.03697150
eigenvalues EBANDS = -2326.99539863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.64356746 eV
energy without entropy = -382.68053896 energy(sigma->0) = -382.65589130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5430230E+00 (-0.1089580E+00)
number of electron 183.9999920 magnetization
augmentation part 6.1550174 magnetization
Broyden mixing:
rms(total) = 0.13354E+00 rms(broyden)= 0.13339E+00
rms(prec ) = 0.15322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3281
2.2775 1.1497 0.9425 0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21842.68910051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04613438
PAW double counting = 19009.61303701 -18865.35987221
entropy T*S EENTRO = 0.03034665
eigenvalues EBANDS = -2251.15108043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.10054450 eV
energy without entropy = -382.13089115 energy(sigma->0) = -382.11066005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9297575E-01 (-0.2341539E-01)
number of electron 183.9999920 magnetization
augmentation part 6.1481413 magnetization
Broyden mixing:
rms(total) = 0.86077E-01 rms(broyden)= 0.85883E-01
rms(prec ) = 0.10309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.2573 1.3346 1.0061 1.0061 0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21864.33237522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65476384
PAW double counting = 19133.09566240 -18988.82167285
entropy T*S EENTRO = 0.05582616
eigenvalues EBANDS = -2230.06976369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.00756876 eV
energy without entropy = -382.06339492 energy(sigma->0) = -382.02617748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2837342E-01 (-0.4297889E-02)
number of electron 183.9999921 magnetization
augmentation part 6.1418891 magnetization
Broyden mixing:
rms(total) = 0.66911E-01 rms(broyden)= 0.66777E-01
rms(prec ) = 0.83163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
2.2146 1.4705 1.1536 1.1536 0.9331 0.4922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21877.91492551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93613509
PAW double counting = 19144.50951083 -19000.19481034
entropy T*S EENTRO = 0.04947954
eigenvalues EBANDS = -2216.77457557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.97919534 eV
energy without entropy = -382.02867489 energy(sigma->0) = -381.99568852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1741752E-01 (-0.3819582E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1431399 magnetization
Broyden mixing:
rms(total) = 0.60636E-01 rms(broyden)= 0.60473E-01
rms(prec ) = 0.73914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
2.2684 2.2684 1.1607 1.1607 0.9180 0.9180 0.3901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21892.97424975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17340443
PAW double counting = 19132.91107450 -18988.55073200
entropy T*S EENTRO = 0.05513655
eigenvalues EBANDS = -2201.98640217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96177782 eV
energy without entropy = -382.01691437 energy(sigma->0) = -381.98015667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1935950E-01 (-0.2832787E-02)
number of electron 183.9999921 magnetization
augmentation part 6.1400291 magnetization
Broyden mixing:
rms(total) = 0.28712E-01 rms(broyden)= 0.28571E-01
rms(prec ) = 0.39423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.4267 2.4267 1.1781 1.1781 1.0519 0.8192 0.8192 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21913.48011653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51535511
PAW double counting = 19118.86865260 -18974.46076883
entropy T*S EENTRO = 0.05063367
eigenvalues EBANDS = -2181.84616494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94241832 eV
energy without entropy = -381.99305199 energy(sigma->0) = -381.95929621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2452056E-02 (-0.1436255E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1392870 magnetization
Broyden mixing:
rms(total) = 0.40114E-01 rms(broyden)= 0.40040E-01
rms(prec ) = 0.47314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
2.7207 2.7207 1.0131 1.0131 1.0799 1.0799 0.7291 0.7291 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21923.57434077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64188388
PAW double counting = 19103.95079974 -18959.52909155
entropy T*S EENTRO = 0.05433406
eigenvalues EBANDS = -2171.89844633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94487038 eV
energy without entropy = -381.99920443 energy(sigma->0) = -381.96298173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5773707E-04 (-0.8447483E-03)
number of electron 183.9999921 magnetization
augmentation part 6.1370400 magnetization
Broyden mixing:
rms(total) = 0.25949E-01 rms(broyden)= 0.25826E-01
rms(prec ) = 0.32187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.7389 2.7389 1.1041 1.1041 1.0331 1.0331 0.8398 0.8398 0.3870 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21932.72624449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74878714
PAW double counting = 19083.22740252 -18938.78784149
entropy T*S EENTRO = 0.05188658
eigenvalues EBANDS = -2162.86879350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94481264 eV
energy without entropy = -381.99669922 energy(sigma->0) = -381.96210817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5015574E-02 (-0.6508209E-03)
number of electron 183.9999921 magnetization
augmentation part 6.1359654 magnetization
Broyden mixing:
rms(total) = 0.19330E-01 rms(broyden)= 0.19241E-01
rms(prec ) = 0.24525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2548
3.3795 2.4880 1.3593 1.3593 0.9304 0.9304 1.0366 1.0366 0.5972 0.3717
0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21937.08949344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79114143
PAW double counting = 19081.78784378 -18937.34790523
entropy T*S EENTRO = 0.05087748
eigenvalues EBANDS = -2158.55228284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94982821 eV
energy without entropy = -382.00070569 energy(sigma->0) = -381.96678737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8821034E-02 (-0.2812686E-03)
number of electron 183.9999921 magnetization
augmentation part 6.1352877 magnetization
Broyden mixing:
rms(total) = 0.19091E-01 rms(broyden)= 0.19082E-01
rms(prec ) = 0.22670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
3.9417 2.3811 2.0496 1.0512 1.0512 1.1237 1.1237 0.9078 0.6842 0.6842
0.3782 0.3274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21945.84016470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86760469
PAW double counting = 19075.05850133 -18930.61307273
entropy T*S EENTRO = 0.05066265
eigenvalues EBANDS = -2149.89217110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95864925 eV
energy without entropy = -382.00931190 energy(sigma->0) = -381.97553680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7950920E-02 (-0.2743156E-03)
number of electron 183.9999921 magnetization
augmentation part 6.1357957 magnetization
Broyden mixing:
rms(total) = 0.90956E-02 rms(broyden)= 0.90555E-02
rms(prec ) = 0.11151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
4.8244 2.4600 2.1383 0.9419 0.9419 1.1283 1.1283 1.0820 1.0820 0.7772
0.5852 0.3787 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21952.11400969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90382953
PAW double counting = 19070.04872323 -18925.60042671
entropy T*S EENTRO = 0.05178251
eigenvalues EBANDS = -2143.66648964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96660017 eV
energy without entropy = -382.01838268 energy(sigma->0) = -381.98386100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6528636E-02 (-0.1214011E-03)
number of electron 183.9999921 magnetization
augmentation part 6.1360568 magnetization
Broyden mixing:
rms(total) = 0.54747E-02 rms(broyden)= 0.54627E-02
rms(prec ) = 0.69077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
5.2912 2.4057 2.4057 1.2521 1.2521 0.9426 0.9426 1.0223 1.0223 0.8656
0.8656 0.5542 0.3782 0.3234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21955.74466258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91268847
PAW double counting = 19064.42758689 -18919.97622574
entropy T*S EENTRO = 0.05162975
eigenvalues EBANDS = -2140.05413621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.97312880 eV
energy without entropy = -382.02475856 energy(sigma->0) = -381.99033872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5843287E-02 (-0.4429401E-04)
number of electron 183.9999921 magnetization
augmentation part 6.1357273 magnetization
Broyden mixing:
rms(total) = 0.43295E-02 rms(broyden)= 0.43271E-02
rms(prec ) = 0.53275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
6.0475 2.9101 2.4077 1.5986 1.3185 1.3185 1.0477 1.0477 0.9061 0.9061
0.7886 0.7886 0.5659 0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21957.42608435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.91595196
PAW double counting = 19068.16699444 -18923.71687560
entropy T*S EENTRO = 0.05166685
eigenvalues EBANDS = -2138.38061600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.97897209 eV
energy without entropy = -382.03063894 energy(sigma->0) = -381.99619438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7640252E-02 (-0.5271007E-04)
number of electron 183.9999921 magnetization
augmentation part 6.1355971 magnetization
Broyden mixing:
rms(total) = 0.22923E-02 rms(broyden)= 0.22796E-02
rms(prec ) = 0.28819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
6.8886 3.1810 2.2869 2.0604 1.2076 1.2076 0.9328 0.9328 1.0674 1.0674
0.8835 0.8835 0.7651 0.5694 0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.01718368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90610457
PAW double counting = 19073.99691967 -18929.54742018
entropy T*S EENTRO = 0.05170836
eigenvalues EBANDS = -2136.78673169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98661234 eV
energy without entropy = -382.03832070 energy(sigma->0) = -382.00384846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2543936E-02 (-0.1360164E-04)
number of electron 183.9999921 magnetization
augmentation part 6.1356636 magnetization
Broyden mixing:
rms(total) = 0.20022E-02 rms(broyden)= 0.19990E-02
rms(prec ) = 0.23937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
7.0831 3.3471 2.2815 1.9970 1.3139 1.3139 1.1338 1.1338 0.9004 0.9004
0.9395 0.9395 0.7635 0.7635 0.5617 0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.46825897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90215856
PAW double counting = 19074.56964584 -18930.11935896
entropy T*S EENTRO = 0.05161624
eigenvalues EBANDS = -2136.33494960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.98915628 eV
energy without entropy = -382.04077252 energy(sigma->0) = -382.00636169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1975786E-02 (-0.7333016E-05)
number of electron 183.9999921 magnetization
augmentation part 6.1356973 magnetization
Broyden mixing:
rms(total) = 0.11377E-02 rms(broyden)= 0.11370E-02
rms(prec ) = 0.14219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
7.4956 3.7113 2.1453 2.1453 1.9320 0.9254 0.9254 1.1546 1.1546 1.1222
0.9581 0.9581 0.9081 0.9081 0.7744 0.5657 0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.58503311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89807112
PAW double counting = 19075.70926109 -18931.25879588
entropy T*S EENTRO = 0.05163282
eigenvalues EBANDS = -2136.21625871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99113207 eV
energy without entropy = -382.04276488 energy(sigma->0) = -382.00834300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1374790E-02 (-0.5875292E-05)
number of electron 183.9999921 magnetization
augmentation part 6.1356276 magnetization
Broyden mixing:
rms(total) = 0.67322E-03 rms(broyden)= 0.67147E-03
rms(prec ) = 0.84834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
7.8031 4.4875 2.4631 2.4631 1.8083 1.2439 1.2439 0.9234 0.9234 0.9863
0.9863 1.1303 1.1303 1.0455 0.8047 0.8047 0.5656 0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.71826876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89603753
PAW double counting = 19076.30964325 -18931.85919089
entropy T*S EENTRO = 0.05160404
eigenvalues EBANDS = -2136.08232264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99250686 eV
energy without entropy = -382.04411090 energy(sigma->0) = -382.00970820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8698936E-03 (-0.4036793E-05)
number of electron 183.9999921 magnetization
augmentation part 6.1355640 magnetization
Broyden mixing:
rms(total) = 0.52586E-03 rms(broyden)= 0.52465E-03
rms(prec ) = 0.62249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
7.9914 4.7829 2.5509 2.5509 1.5395 1.5395 1.2478 1.2478 1.2133 0.9258
0.9258 1.0494 1.0494 0.9197 0.9197 0.7738 0.7738 0.5654 0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.78647552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89453416
PAW double counting = 19076.10193798 -18931.65170630
entropy T*S EENTRO = 0.05163236
eigenvalues EBANDS = -2136.01329004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99337675 eV
energy without entropy = -382.04500911 energy(sigma->0) = -382.01058754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2158203E-03 (-0.3888730E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1355508 magnetization
Broyden mixing:
rms(total) = 0.34190E-03 rms(broyden)= 0.34184E-03
rms(prec ) = 0.41788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
8.2828 5.2448 2.6916 2.6916 1.8933 1.8933 1.3378 1.3378 0.9245 0.9245
1.0789 1.0789 0.9830 0.9830 1.0789 0.9431 0.8023 0.8023 0.5654 0.3784
0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.82955610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89468421
PAW double counting = 19075.74287490 -18931.29262098
entropy T*S EENTRO = 0.05162441
eigenvalues EBANDS = -2135.97058963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99359257 eV
energy without entropy = -382.04521698 energy(sigma->0) = -382.01080071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2224699E-03 (-0.7897258E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1355771 magnetization
Broyden mixing:
rms(total) = 0.20762E-03 rms(broyden)= 0.20694E-03
rms(prec ) = 0.25746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
8.5118 5.5368 3.0221 2.4762 1.9348 1.9348 1.3224 1.3224 0.9241 0.9241
1.1208 1.0725 1.0725 1.0142 1.0142 0.9262 0.9262 0.7973 0.7973 0.5654
0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.85664303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89434400
PAW double counting = 19075.11801831 -18930.66771282
entropy T*S EENTRO = 0.05162181
eigenvalues EBANDS = -2135.94343392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99381504 eV
energy without entropy = -382.04543685 energy(sigma->0) = -382.01102231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5242196E-04 (-0.2105970E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1355697 magnetization
Broyden mixing:
rms(total) = 0.15019E-03 rms(broyden)= 0.14967E-03
rms(prec ) = 0.18379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7023
8.4836 5.5819 3.0990 2.4778 2.0424 2.0424 1.2625 1.2625 0.9238 0.9238
1.1857 1.1857 0.9636 0.9636 1.0432 1.0432 0.9209 0.9209 0.7790 0.7790
0.5654 0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.87105019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89458251
PAW double counting = 19075.14006611 -18930.68979123
entropy T*S EENTRO = 0.05160643
eigenvalues EBANDS = -2135.92927169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99386746 eV
energy without entropy = -382.04547389 energy(sigma->0) = -382.01106960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4311464E-04 (-0.1346799E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1355616 magnetization
Broyden mixing:
rms(total) = 0.11499E-03 rms(broyden)= 0.11494E-03
rms(prec ) = 0.13982E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
8.6564 6.2131 3.7792 2.5927 2.2874 1.9553 1.4222 1.4222 1.3202 1.3202
0.9247 0.9247 1.1459 1.1459 1.0063 1.0063 0.9622 0.9622 0.7940 0.7940
0.8109 0.5655 0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.88048157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89476540
PAW double counting = 19075.13587009 -18930.68561337
entropy T*S EENTRO = 0.05160904
eigenvalues EBANDS = -2135.92005078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99391058 eV
energy without entropy = -382.04551962 energy(sigma->0) = -382.01111359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4461582E-04 (-0.2033893E-06)
number of electron 183.9999921 magnetization
augmentation part 6.1355563 magnetization
Broyden mixing:
rms(total) = 0.13988E-03 rms(broyden)= 0.13983E-03
rms(prec ) = 0.14890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7768
8.6675 6.4454 3.9117 2.6256 2.6256 1.8635 1.8635 1.1374 1.1374 1.2803
1.2803 0.9248 0.9248 1.1541 1.0300 1.0300 0.9618 0.9618 0.8775 0.8775
0.7857 0.7857 0.5655 0.3784 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.89107072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89478610
PAW double counting = 19075.13405955 -18930.68380128
entropy T*S EENTRO = 0.05161159
eigenvalues EBANDS = -2135.90953104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99395519 eV
energy without entropy = -382.04556678 energy(sigma->0) = -382.01115905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7508501E-05 (-0.5061077E-07)
number of electron 183.9999921 magnetization
augmentation part 6.1355563 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.16828501
-Hartree energ DENC = -21959.89234426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89477495
PAW double counting = 19075.23958980 -18930.78933896
entropy T*S EENTRO = 0.05161204
eigenvalues EBANDS = -2135.90824689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99396270 eV
energy without entropy = -382.04557475 energy(sigma->0) = -382.01116672
--------------------------------------------------------------------------------------------------------
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 -57.5590 2 -57.3974 3 -57.9450 4 -57.6409 5 -57.6344
6 -58.0556 7 -93.0410 8 -93.5003 9 -93.0530 10 -92.7348
11 -92.7145 12 -93.2623 13 -93.6027 14 -93.1081 15 -92.7692
16 -92.7234 17 -79.3451 18 -79.6888 19 -80.4101 20 -80.2253
21 -79.6675 22 -79.8370 23 -80.5296 24 -80.3101 25 -71.9651
26 -72.0933 27 -72.5148 28 -71.8693 29 -72.0836 30 -72.2254
31 -41.6741 32 -41.5826 33 -43.3946 34 -41.1905 35 -41.1486
36 -41.2545 37 -41.7433 38 -41.7776 39 -41.7113 40 -44.7404
41 -44.6760 42 -39.7480 43 -39.7231 44 -39.7641 45 -39.7367
46 -39.6646 47 -39.7422 48 -42.8142 49 -42.8395 50 -42.9145
51 -43.0461 52 -41.7692 53 -41.6980 54 -43.6271 55 -42.0816
56 -41.8749 57 -41.7013 58 -41.8492 59 -41.8741 60 -41.8339
61 -44.8475 62 -44.7511 63 -39.9065 64 -39.8013 65 -39.8029
66 -39.7861 67 -39.7245 68 -39.7535 69 -42.8535 70 -42.8671
71 -42.9496 72 -42.9676
E-fermi : -5.1010 XC(G=0): -1.0159 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0833 2.00000
2 -24.9885 2.00000
3 -24.5344 2.00000
4 -24.4325 2.00000
5 -24.2203 2.00000
6 -24.0402 2.00000
7 -23.7052 2.00000
8 -23.5071 2.00000
9 -20.9835 2.00000
10 -20.4357 2.00000
11 -20.2911 2.00000
12 -20.2477 2.00000
13 -19.5969 2.00000
14 -19.4860 2.00000
15 -17.3966 2.00000
16 -17.2038 2.00000
17 -17.0540 2.00000
18 -16.6735 2.00000
19 -16.5539 2.00000
20 -16.2484 2.00000
21 -13.7695 2.00000
22 -13.5764 2.00000
23 -13.4034 2.00000
24 -13.2207 2.00000
25 -12.9165 2.00000
26 -12.7091 2.00000
27 -12.5884 2.00000
28 -12.4955 2.00000
29 -12.3164 2.00000
30 -12.1778 2.00000
31 -11.7272 2.00000
32 -11.6891 2.00000
33 -11.3623 2.00000
34 -11.3460 2.00000
35 -11.2593 2.00000
36 -11.2257 2.00000
37 -10.6349 2.00000
38 -10.5303 2.00000
39 -10.2663 2.00000
40 -10.1804 2.00000
41 -10.1609 2.00000
42 -9.9613 2.00000
43 -9.8924 2.00000
44 -9.8776 2.00000
45 -9.7612 2.00000
46 -9.7270 2.00000
47 -9.6756 2.00000
48 -9.5442 2.00000
49 -9.4727 2.00000
50 -9.4338 2.00000
51 -9.3645 2.00000
52 -9.2812 2.00000
53 -9.1701 2.00000
54 -9.0747 2.00000
55 -9.0371 2.00000
56 -8.9097 2.00000
57 -8.8482 2.00000
58 -8.7031 2.00000
59 -8.6466 2.00000
60 -8.6192 2.00000
61 -8.5431 2.00000
62 -8.4608 2.00000
63 -8.1948 2.00000
64 -8.1661 2.00000
65 -8.1200 2.00000
66 -8.0287 2.00000
67 -7.9027 2.00000
68 -7.8933 2.00000
69 -7.7862 2.00000
70 -7.7676 2.00000
71 -7.5586 2.00000
72 -7.4795 2.00000
73 -7.4144 2.00000
74 -7.3290 2.00000
75 -7.2256 2.00000
76 -7.1234 2.00000
77 -7.0181 2.00000
78 -6.9757 2.00000
79 -6.9083 2.00000
80 -6.8791 2.00000
81 -6.8283 2.00000
82 -6.7214 2.00000
83 -6.6976 2.00000
84 -6.5335 2.00000
85 -6.2241 2.00000
86 -6.0076 2.00000
87 -5.9194 2.00000
88 -5.8717 2.00000
89 -5.3241 2.06664
90 -5.3058 2.05486
91 -5.2735 2.00869
92 -5.2279 1.86981
93 -0.8559 -0.00000
94 -0.7445 -0.00000
95 -0.4177 -0.00000
96 -0.2592 -0.00000
97 -0.1756 -0.00000
98 -0.1159 -0.00000
99 -0.0268 -0.00000
100 0.0020 -0.00000
101 0.1629 -0.00000
102 0.2558 0.00000
103 0.2770 0.00000
104 0.3408 0.00000
105 0.3800 0.00000
106 0.4224 0.00000
107 0.5287 0.00000
108 0.5758 0.00000
109 0.6000 0.00000
110 0.6271 0.00000
111 0.6684 0.00000
112 0.6864 0.00000
113 0.7057 0.00000
114 0.7204 0.00000
115 0.7405 0.00000
116 0.7975 0.00000
117 0.8115 0.00000
118 0.8382 0.00000
119 0.8663 0.00000
120 0.8816 0.00000
121 0.9083 0.00000
122 0.9364 0.00000
123 0.9690 0.00000
124 1.0615 0.00000
125 1.0704 0.00000
126 1.0893 0.00000
127 1.1148 0.00000
128 1.1324 0.00000
129 1.1628 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -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 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.237 -3.064 0.101 0.203 -0.039 0.015 0.032 -0.006
-3.064 1.325 -0.076 -0.160 0.037 -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
-0.039 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4833.59587 4817.69547 5954.86427 758.26556 -475.83755 1187.95222
Hartree 6753.23068 6958.68883 8247.97702 652.93139 -402.29526 1136.60081
E(xc) -724.07894 -724.79014 -724.47220 0.27873 -0.28981 0.18794
Local -13574.40331-13766.96542-16175.52538 -1405.02894 854.65568 -2326.65175
n-local -63.85410 -60.78153 -63.69199 -0.41942 -0.35674 -2.95812
augment 10.74842 10.07655 10.05059 -0.29870 1.46430 0.05525
Kinetic 2747.73891 2743.58674 2728.45166 -4.34160 22.63822 7.42097
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2597309 -9.7267599 -9.5832858 1.3870223 -0.0211536 2.6073157
in kB -0.7583160 -1.7315549 -1.7060137 0.2469173 -0.0037658 0.4641536
external PRESSURE = -1.3986282 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.106E+03 -.104E+03 0.295E+02 0.103E+03 -.116E+01 0.138E+01 0.329E+01 -.595E-04 -.119E-04 0.117E-03
0.651E+02 0.184E+03 0.285E+02 -.648E+02 -.181E+03 -.283E+02 -.297E+00 -.301E+01 -.269E+00 0.315E-04 -.132E-03 0.163E-05
0.160E+03 0.112E+03 0.249E+02 -.158E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.252E+00 -.405E-04 0.222E-05 0.404E-05
-.143E+03 -.361E+02 -.105E+03 0.140E+03 0.362E+02 0.102E+03 0.280E+01 -.750E-02 0.260E+01 0.106E-03 -.108E-03 0.542E-04
0.338E+02 -.871E+02 -.117E+03 -.313E+02 0.861E+02 0.115E+03 -.365E+01 0.144E+01 0.727E+00 0.291E-03 -.140E-04 0.239E-03
0.485E+02 -.157E+03 -.627E+02 -.462E+02 0.155E+03 0.615E+02 -.224E+01 0.161E+01 0.126E+01 0.255E-04 -.648E-04 0.119E-03
0.925E+02 0.552E+02 -.113E+00 -.946E+02 -.571E+02 -.144E+01 0.209E+01 0.179E+01 0.152E+01 0.212E-03 0.220E-04 0.226E-03
0.123E+03 0.230E+02 -.217E+02 -.123E+03 -.258E+02 0.233E+02 0.128E+00 0.287E+01 -.164E+01 -.140E-03 -.521E-04 0.856E-04
-.614E+01 -.159E+03 0.264E+02 0.774E+01 0.162E+03 -.277E+02 -.172E+01 -.246E+01 0.134E+01 -.381E-03 -.808E-04 -.375E-04
-.205E+02 0.110E+03 0.780E+02 0.218E+02 -.110E+03 -.796E+02 -.183E+01 -.172E+01 0.130E+01 0.802E-04 -.495E-03 -.957E-04
0.313E+02 0.166E+03 -.825E+02 -.316E+02 -.168E+03 0.840E+02 0.134E+00 0.205E+01 -.119E+01 0.128E-03 -.235E-03 -.196E-03
-.605E+02 -.573E+02 -.397E+02 0.591E+02 0.604E+02 0.418E+02 0.283E+01 -.319E+01 -.242E+01 0.390E-03 -.418E-03 0.513E-04
-.490E+02 -.943E+02 -.551E+02 0.470E+02 0.939E+02 0.577E+02 0.203E+01 0.455E+00 -.271E+01 0.642E-05 -.627E-04 0.588E-04
-.225E+03 0.106E+03 0.525E+02 0.226E+03 -.108E+03 -.539E+02 -.191E+01 0.221E+01 0.146E+01 -.229E-03 -.226E-03 0.752E-04
0.425E+02 0.112E+03 0.948E+02 -.442E+02 -.112E+03 -.964E+02 0.177E+01 0.621E+00 0.175E+01 0.522E-03 -.241E-03 0.141E-03
0.565E+02 0.123E+03 -.109E+03 -.579E+02 -.123E+03 0.111E+03 0.169E+01 0.858E-01 -.155E+01 0.352E-03 -.105E-03 -.417E-03
-.738E+02 -.655E+02 0.264E+03 0.110E+03 0.629E+02 -.274E+03 -.360E+02 0.256E+01 0.104E+02 0.357E-04 -.811E-04 -.990E-04
0.919E+02 -.558E+02 -.104E+03 -.987E+02 0.531E+02 0.122E+03 0.689E+01 0.277E+01 -.178E+02 -.134E-03 -.592E-04 0.120E-03
0.739E+02 -.111E+03 0.244E+03 -.401E+02 0.103E+03 -.242E+03 -.338E+02 0.875E+01 -.172E+01 -.125E-03 -.124E-03 -.358E-04
0.243E+03 -.228E+03 -.516E+02 -.227E+03 0.262E+03 0.430E+02 -.159E+02 -.332E+02 0.864E+01 -.284E-04 -.126E-03 0.131E-03
-.580E+02 0.112E+02 0.307E+03 0.438E+02 -.402E+02 -.326E+03 0.140E+02 0.290E+02 0.186E+02 0.308E-03 -.173E-03 -.236E-03
-.237E+03 0.470E+02 -.820E+02 0.242E+03 -.452E+02 0.965E+02 -.544E+01 -.158E+01 -.146E+02 0.187E-03 -.591E-03 0.512E-04
-.947E+02 -.126E+03 0.254E+03 0.841E+02 0.935E+02 -.260E+03 0.107E+02 0.326E+02 0.550E+01 0.902E-04 -.161E-03 -.131E-03
-.318E+03 -.175E+03 -.272E+02 0.344E+03 0.161E+03 0.378E+01 -.264E+02 0.139E+02 0.234E+02 -.102E-03 -.216E-03 0.133E-04
0.215E+02 0.536E+02 -.122E+02 -.218E+02 -.550E+02 0.130E+02 0.475E-01 0.142E+01 -.857E+00 -.134E-03 -.248E-03 -.364E-04
0.108E+03 0.423E+02 -.209E+03 -.107E+03 -.577E+02 0.212E+03 -.107E+01 0.153E+02 -.322E+01 -.560E-04 0.119E-03 0.237E-04
0.676E+02 -.125E+03 0.939E+02 -.811E+02 0.129E+03 -.985E+02 0.143E+02 -.862E+00 0.484E+01 0.386E-03 -.115E-03 0.196E-04
-.624E+02 0.142E+03 0.200E+01 0.615E+02 -.143E+03 -.171E+01 0.891E+00 0.869E+00 -.463E+00 0.275E-03 -.428E-03 -.121E-03
-.827E+02 0.848E+02 -.218E+03 0.692E+02 -.901E+02 0.224E+03 0.133E+02 0.533E+01 -.584E+01 0.728E-04 -.112E-03 -.372E-03
-.808E+02 0.190E+03 0.104E+03 0.671E+02 -.191E+03 -.110E+03 0.138E+02 0.123E+01 0.595E+01 -.103E-03 0.204E-03 0.120E-03
0.457E+02 0.278E+02 -.719E+02 -.473E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.295E-04 -.125E-04 0.564E-04
0.110E+02 -.738E+02 -.428E+02 -.984E+01 0.787E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.697E-05 0.185E-04 0.400E-04
0.473E+02 -.462E+02 0.778E+02 -.535E+02 0.496E+02 -.817E+02 0.616E+01 -.334E+01 0.395E+01 -.102E-04 0.204E-05 -.399E-04
0.284E+02 0.634E+02 -.495E+02 -.292E+02 -.657E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 0.321E-05 -.404E-04 0.277E-04
-.341E+02 0.603E+02 0.342E+02 0.388E+02 -.622E+02 -.362E+02 -.466E+01 0.189E+01 0.197E+01 0.415E-04 -.498E-04 -.149E-04
0.511E+02 0.585E+02 0.413E+02 -.549E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 -.133E-04 -.397E-04 -.262E-04
0.732E+02 0.144E+02 0.469E+02 -.771E+02 -.138E+02 -.505E+02 0.389E+01 -.549E+00 0.367E+01 0.433E-05 -.213E-05 0.290E-05
0.581E+02 0.406E+02 -.475E+02 -.603E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.731E-05 0.101E-04 0.855E-05
0.442E+01 0.677E+02 0.278E+02 -.117E+01 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.140E-04 0.525E-05 -.523E-05
0.657E+02 -.602E+02 0.935E+02 -.703E+02 0.642E+02 -.992E+02 0.458E+01 -.402E+01 0.567E+01 -.553E-04 0.223E-04 -.752E-04
0.115E+03 0.282E+00 -.451E+02 -.122E+03 -.216E+01 0.485E+02 0.737E+01 0.187E+01 -.338E+01 -.539E-05 -.959E-05 0.289E-04
-.773E+01 -.348E+02 0.501E+02 0.875E+01 0.356E+02 -.530E+02 -.102E+01 -.874E+00 0.287E+01 -.192E-04 0.526E-05 -.455E-04
0.121E+02 -.633E+02 -.279E+02 -.122E+02 0.657E+02 0.298E+02 0.753E-01 -.243E+01 -.188E+01 -.312E-04 0.198E-04 0.155E-04
-.368E+01 0.410E+02 -.955E+01 0.504E+01 -.428E+02 0.110E+02 -.144E+01 0.207E+01 -.158E+01 0.921E-04 -.113E-03 0.962E-05
-.115E+01 0.240E+02 0.607E+02 0.129E+01 -.249E+02 -.640E+02 -.185E+00 0.711E+00 0.306E+01 0.324E-04 -.841E-04 -.706E-04
0.291E+02 0.607E+02 -.239E+01 -.310E+02 -.628E+02 0.115E+01 0.195E+01 0.205E+01 0.123E+01 0.482E-05 -.532E-04 -.356E-04
-.122E+02 0.452E+02 -.347E+02 0.146E+02 -.466E+02 0.359E+02 -.245E+01 0.146E+01 -.125E+01 0.520E-04 -.485E-04 -.166E-04
0.884E+02 -.190E+02 -.271E+02 -.951E+02 0.212E+02 0.260E+02 0.675E+01 -.223E+01 0.112E+01 -.172E-03 0.660E-04 -.180E-04
-.166E+02 -.431E+02 -.804E+02 0.200E+02 0.473E+02 0.852E+02 -.338E+01 -.420E+01 -.474E+01 0.774E-04 0.120E-03 0.123E-03
-.305E+02 -.377E+02 0.699E+02 0.341E+02 0.392E+02 -.733E+02 -.476E+01 -.207E+01 0.379E+01 0.178E-03 0.493E-04 -.153E-03
0.196E+02 -.543E+02 -.561E+02 -.202E+02 0.564E+02 0.591E+02 -.107E+01 -.280E+01 -.511E+01 0.331E-04 0.871E-04 0.160E-03
-.237E+02 -.120E+02 -.865E+02 0.231E+02 0.121E+02 0.916E+02 0.568E+00 -.102E+00 -.520E+01 0.972E-05 -.177E-04 0.358E-04
-.968E+02 0.154E+02 -.773E+01 0.102E+03 -.172E+02 0.687E+01 -.493E+01 0.184E+01 0.844E+00 0.604E-06 -.395E-04 -.363E-05
-.393E+02 -.640E+02 0.761E+02 0.422E+02 0.708E+02 -.789E+02 -.298E+01 -.680E+01 0.283E+01 0.475E-04 0.159E-04 -.608E-04
0.113E+02 -.650E+01 -.891E+02 -.116E+02 0.505E+01 0.969E+02 0.563E+00 0.133E+01 -.597E+01 0.384E-04 -.317E-04 0.156E-03
0.173E+02 0.232E+02 -.643E+01 -.180E+02 -.264E+02 0.526E+01 0.270E+01 0.351E+01 0.216E+01 0.842E-04 -.103E-03 0.372E-04
0.357E+02 -.733E+02 -.114E+02 -.372E+02 0.769E+02 0.108E+02 0.218E+01 -.424E+01 0.928E+00 0.401E-05 0.110E-03 0.306E-04
0.101E+02 -.832E+02 0.141E+02 -.103E+02 0.881E+02 -.163E+02 0.168E+00 -.494E+01 0.214E+01 0.365E-05 -.679E-04 0.410E-04
0.287E+01 -.370E+02 -.738E+02 -.264E+01 0.376E+02 0.791E+02 -.232E+00 -.555E+00 -.532E+01 0.270E-05 -.184E-04 0.114E-04
0.608E+02 -.176E+02 -.130E+00 -.655E+02 0.153E+02 -.969E+00 0.473E+01 0.232E+01 0.110E+01 0.451E-04 0.907E-05 0.298E-04
-.370E+02 -.899E+02 0.873E+02 0.391E+02 0.961E+02 -.923E+02 -.206E+01 -.628E+01 0.504E+01 0.158E-04 -.273E-05 -.645E-04
-.388E+02 -.909E+02 -.710E+02 0.391E+02 0.969E+02 0.767E+02 -.338E+00 -.605E+01 -.569E+01 -.809E-05 -.197E-04 0.344E-04
-.499E+02 0.158E+02 0.523E+02 0.506E+02 -.160E+02 -.553E+02 -.729E+00 0.166E+00 0.299E+01 -.241E-04 -.723E-04 0.376E-04
-.744E+02 0.262E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.243E+01 0.847E+00 -.171E+01 -.674E-04 -.412E-04 -.322E-04
0.352E+02 0.485E+02 0.188E+01 -.378E+02 -.498E+02 -.892E+00 0.263E+01 0.134E+01 -.988E+00 0.133E-03 -.906E-05 -.198E-04
0.426E+01 0.396E+01 0.557E+02 -.480E+01 -.219E+01 -.581E+02 0.537E+00 -.178E+01 0.248E+01 0.889E-04 -.960E-04 0.696E-04
0.292E+02 0.902E+00 -.337E+02 -.315E+02 0.116E+01 0.340E+02 0.234E+01 -.202E+01 -.202E+00 0.106E-03 -.642E-04 -.216E-04
0.152E+02 0.608E+02 -.263E+02 -.163E+02 -.636E+02 0.267E+02 0.109E+01 0.287E+01 -.408E+00 0.808E-04 0.278E-04 -.920E-04
-.316E+02 -.573E+02 -.570E+02 0.329E+02 0.642E+02 0.586E+02 -.129E+01 -.688E+01 -.167E+01 0.852E-05 -.348E-04 -.515E-04
-.785E+02 0.585E+02 -.458E+02 0.843E+02 -.627E+02 0.473E+02 -.570E+01 0.419E+01 -.148E+01 -.120E-04 0.578E-05 -.824E-04
-.720E+02 0.128E+02 0.655E+02 0.772E+02 -.112E+02 -.703E+02 -.514E+01 -.152E+01 0.477E+01 -.169E-03 -.532E-05 0.191E-03
-.367E+02 0.845E+02 -.325E+02 0.387E+02 -.899E+02 0.368E+02 -.195E+01 0.538E+01 -.430E+01 -.716E-04 0.235E-03 -.113E-03
-----------------------------------------------------------------------------------------------
0.401E+02 -.574E+02 -.294E+02 -.192E-12 -.568E-13 -.391E-12 -.401E+02 0.574E+02 0.294E+02 0.244E-02 -.460E-02 -.195E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.69935 10.50718 5.09078 0.012080 0.001681 -0.010376
8.25870 7.90373 4.35767 0.009880 0.008491 0.007469
4.35263 9.08280 3.60938 0.002436 -0.001490 -0.002476
19.10976 12.80875 7.09749 0.109859 0.079208 0.049777
16.30338 11.67379 7.18136 -1.097757 0.502182 -1.191950
17.60785 15.55161 7.09728 0.002330 -0.028148 0.014509
8.31893 9.76799 4.46360 -0.051328 -0.013230 -0.025610
5.29881 10.67739 3.87589 -0.008842 -0.004753 -0.002564
11.06378 10.74969 5.60295 -0.120046 0.019569 0.027241
13.71466 9.45972 5.60030 -0.616178 -1.566064 -0.243982
11.49328 8.41067 7.46768 -0.115869 -0.049936 0.243467
17.92175 11.53873 6.39615 1.361577 -0.065414 -0.387065
19.03584 14.54075 6.42826 0.029525 0.026806 -0.054033
18.83053 8.48065 6.32553 -0.000402 -0.125872 0.057960
16.88445 6.44900 5.26990 0.048042 0.069500 0.070893
16.72613 7.36987 8.19053 0.260477 0.003718 0.290248
8.69613 10.43129 2.99652 0.013301 -0.023950 0.009034
9.51546 10.17356 5.52806 0.099202 0.046673 0.022959
6.03363 11.19404 2.46157 0.016969 0.005010 0.020538
4.23807 11.90004 4.27896 0.020355 -0.007462 -0.004570
17.84899 11.69643 4.73433 -0.198763 0.034474 0.390421
18.51201 10.03633 6.74414 -0.083380 0.205724 -0.032546
18.90579 14.32662 4.76901 0.007515 -0.020128 0.028782
20.46377 15.36944 6.66182 -0.016449 -0.001192 -0.004204
12.10424 9.49204 6.23237 -0.222832 0.012654 -0.016803
10.61857 9.16649 8.75194 0.047350 -0.069216 -0.088285
14.28033 11.03323 5.63115 0.836456 2.795773 0.287821
17.47165 7.43707 6.60267 -0.014070 -0.032151 -0.174780
17.79082 7.74539 9.50145 -0.226718 -0.022035 -0.175773
17.93483 5.19873 4.71187 0.032453 -0.037198 -0.032777
6.35142 9.93503 5.96805 -0.001216 -0.002175 -0.001101
6.93451 11.52363 5.45356 0.002897 0.005814 -0.002218
7.92961 10.83150 2.53566 -0.017005 0.008627 -0.015109
8.10421 7.44477 5.34594 -0.000009 -0.003232 -0.006119
9.21060 7.52393 3.95611 -0.003379 -0.007319 0.003867
7.45562 7.56171 3.68737 -0.004099 0.000930 -0.001435
3.55719 9.20621 2.85871 -0.004503 0.003859 -0.004545
3.88683 8.72757 4.54216 -0.001590 0.002999 -0.000128
5.02512 8.28678 3.25511 -0.004462 0.000406 0.000863
5.47946 11.65542 1.81328 -0.019194 0.014417 -0.016167
3.38722 11.65303 4.67032 -0.020963 -0.013055 0.013094
11.55248 11.15113 4.25569 -0.009921 -0.006878 -0.010865
11.02739 11.92878 6.52030 0.015336 -0.028380 -0.020172
14.45685 8.41818 6.40339 -0.078285 0.238850 -0.159651
13.80203 9.11377 4.16401 -0.043389 -0.226780 -0.242499
10.54750 7.42562 6.86737 0.010871 0.005924 -0.010659
12.67667 7.72415 8.06034 -0.003707 0.007076 -0.025570
9.66999 9.49489 8.58776 -0.003454 0.006276 -0.003511
11.09903 9.77304 9.41204 -0.001302 0.014341 0.008108
15.07603 11.35866 5.01598 -1.218891 -0.546489 0.357408
14.49414 11.51847 6.57386 -1.724421 -0.754538 -2.126306
18.98119 12.83948 8.19516 0.008955 -0.009594 -0.067898
20.12914 12.43405 6.91290 0.114984 0.016850 -0.014058
18.22243 12.54633 4.40872 -0.061347 -0.066097 0.057536
16.22303 11.46086 8.20710 0.270121 -0.119438 1.812540
15.64894 10.89177 6.67939 1.951666 0.309453 0.986749
15.78190 12.65671 6.95649 0.666984 -0.634732 0.331175
17.58526 16.55975 6.65688 0.000722 0.011531 -0.009798
17.66965 15.66138 8.19162 -0.002109 0.002942 -0.004129
16.64574 15.06768 6.86965 0.002993 0.014062 0.003113
19.14698 15.07491 4.20048 0.002490 0.002679 -0.005375
20.47420 16.07011 7.33110 0.002176 0.010036 0.004004
19.17699 8.37870 4.87555 -0.001775 0.007349 -0.016709
20.00610 8.07233 7.14874 -0.000152 0.018635 -0.011014
15.63121 5.81167 5.76390 -0.005574 -0.005932 -0.000648
16.63912 7.30959 4.07715 -0.002465 -0.006112 0.013932
15.61821 8.35695 8.29209 -0.009864 0.034547 0.086984
16.21460 5.98200 8.37217 -0.023480 -0.020223 -0.008070
17.98405 8.71777 9.72513 0.022580 0.003913 0.004389
18.59817 7.16263 9.69742 0.085794 -0.036635 0.026996
18.67380 5.41932 4.04788 -0.018893 -0.000256 0.008039
18.22159 4.44280 5.32999 -0.010293 0.003128 -0.008367
-----------------------------------------------------------------------------------
total drift: 0.000546 -0.012312 -0.006236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.9939627002 eV
energy without entropy= -382.0455747452 energy(sigma->0) = -382.01116672
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.182
5 0.682 1.536 0.018 2.235
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.959 0.265 1.901
10 0.684 1.018 0.261 1.963
11 0.679 0.982 0.236 1.897
12 0.667 0.972 0.342 1.982
13 0.672 0.958 0.317 1.948
14 0.674 0.967 0.275 1.916
15 0.679 0.980 0.236 1.894
16 0.680 0.979 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.941 0.010 4.194
22 1.234 2.977 0.005 4.216
23 1.241 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.202 0.006 3.182
26 0.963 2.235 0.014 3.212
27 0.979 2.209 0.014 3.201
28 0.974 2.196 0.006 3.176
29 0.961 2.238 0.014 3.214
30 0.964 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.150
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.151 0.003 0.000 0.154
51 0.146 0.004 0.000 0.150
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.171 0.003 0.000 0.174
56 0.154 0.003 0.000 0.157
57 0.156 0.002 0.000 0.158
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.06 91.99
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 678.673
User time (sec): 608.973
System time (sec): 69.700
Elapsed time (sec): 681.539
Maximum memory used (kb): 1292852.
Average memory used (kb): N/A
Minor page faults: 373143
Major page faults: 0
Voluntary context switches: 11938