iterations/neb0_image04_iter37_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 05:51:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.639 0.494- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.555 0.581 0.499- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.277- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.475 0.351- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.575 0.447- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.647 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.523 0.178- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.67
20 0.129 0.597 0.265- 41 0.97 8 1.67
21 0.607 0.583 0.338- 54 0.98 12 1.66
22 0.631 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.68
24 0.695 0.767 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.395- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 15 1.76 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.374 0.336- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.584 0.291- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.424 0.405- 10 1.50
45 0.447 0.456 0.255- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.569 0.313- 27 1.02
51 0.469 0.578 0.415- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.685 0.620 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.555 0.572 0.572- 5 1.10
56 0.535 0.542 0.468- 5 1.10
57 0.540 0.630 0.486- 5 1.10
58 0.599 0.826 0.464- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.300- 23 0.97
62 0.695 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.567 0.363 0.292- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.553 0.296 0.579- 16 1.49
69 0.612 0.434 0.669- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.635 0.269 0.290- 30 1.02
72 0.620 0.220 0.376- 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)
0.210562250 0.527781270 0.318366940
0.262426830 0.397374970 0.270004010
0.132276630 0.456510710 0.219944680
0.650468540 0.638563270 0.493981820
0.555057320 0.580892590 0.499424090
0.599756820 0.775363000 0.493713010
0.264345910 0.490522330 0.276672600
0.163902650 0.536155690 0.237517090
0.355756360 0.540194910 0.353014690
0.444053420 0.474864210 0.351450250
0.370185430 0.422700910 0.477526820
0.611166150 0.574753410 0.447430720
0.647476390 0.725007420 0.448921330
0.640663550 0.421653510 0.442892400
0.575627960 0.320392410 0.372068160
0.570477750 0.366045630 0.567214420
0.276735540 0.522669570 0.178202230
0.304280520 0.511280450 0.347449690
0.188260920 0.562174660 0.143223750
0.128545840 0.596960430 0.265215700
0.606893510 0.583000550 0.337786570
0.630649970 0.499724230 0.470685880
0.643593760 0.713808860 0.338469370
0.694882330 0.766708080 0.464646950
0.390248310 0.476951220 0.394530170
0.340965130 0.460447830 0.562856140
0.463989200 0.555911240 0.354498570
0.595158210 0.369714780 0.460831520
0.605737360 0.384896090 0.654207580
0.610519660 0.257637930 0.334539010
0.198929510 0.499181170 0.376821020
0.218529970 0.578608460 0.342401140
0.251495750 0.543926640 0.147871880
0.257201230 0.374180520 0.335645270
0.294111670 0.378220210 0.243289580
0.235655800 0.380495900 0.225184130
0.105785960 0.462907860 0.169863270
0.116668790 0.438943910 0.282188550
0.154567280 0.416541260 0.196365510
0.169669680 0.585305270 0.100190320
0.100097480 0.584495790 0.290929610
0.372254810 0.560081330 0.263396160
0.354736840 0.598853890 0.414148090
0.469051590 0.423937230 0.405329430
0.446719010 0.456361470 0.255469680
0.338802500 0.373545600 0.436964490
0.409812590 0.388502770 0.516305450
0.309389210 0.476986370 0.551603300
0.356900260 0.491110900 0.606635180
0.489467970 0.568899160 0.312803670
0.469000340 0.577848020 0.414847710
0.645860760 0.639703720 0.566927280
0.684564390 0.620166650 0.481617470
0.619934750 0.624553290 0.314802020
0.554600810 0.571835490 0.571733030
0.534862980 0.541753370 0.467647560
0.539501380 0.629678130 0.485926520
0.598985990 0.825829990 0.464325530
0.601828110 0.780917510 0.566697550
0.567608430 0.751344620 0.478744170
0.651133830 0.751394980 0.300447320
0.695300640 0.801429600 0.509596720
0.652084870 0.416765220 0.346055600
0.679870070 0.401289460 0.497737560
0.533870140 0.288481710 0.404831920
0.567398860 0.363204110 0.292448410
0.533164160 0.415213010 0.573951810
0.553499000 0.296406770 0.578809420
0.612262110 0.433578470 0.668834040
0.632816800 0.355950940 0.667454930
0.635095450 0.268611550 0.290167240
0.619921850 0.219598390 0.375512460
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)
0.21056225 0.52778127 0.31836694
0.26242683 0.39737497 0.27000401
0.13227663 0.45651071 0.21994468
0.65046854 0.63856327 0.49398182
0.55505732 0.58089259 0.49942409
0.59975682 0.77536300 0.49371301
0.26434591 0.49052233 0.27667260
0.16390265 0.53615569 0.23751709
0.35575636 0.54019491 0.35301469
0.44405342 0.47486421 0.35145025
0.37018543 0.42270091 0.47752682
0.61116615 0.57475341 0.44743072
0.64747639 0.72500742 0.44892133
0.64066355 0.42165351 0.44289240
0.57562796 0.32039241 0.37206816
0.57047775 0.36604563 0.56721442
0.27673554 0.52266957 0.17820223
0.30428052 0.51128045 0.34744969
0.18826092 0.56217466 0.14322375
0.12854584 0.59696043 0.26521570
0.60689351 0.58300055 0.33778657
0.63064997 0.49972423 0.47068588
0.64359376 0.71380886 0.33846937
0.69488233 0.76670808 0.46464695
0.39024831 0.47695122 0.39453017
0.34096513 0.46044783 0.56285614
0.46398920 0.55591124 0.35449857
0.59515821 0.36971478 0.46083152
0.60573736 0.38489609 0.65420758
0.61051966 0.25763793 0.33453901
0.19892951 0.49918117 0.37682102
0.21852997 0.57860846 0.34240114
0.25149575 0.54392664 0.14787188
0.25720123 0.37418052 0.33564527
0.29411167 0.37822021 0.24328958
0.23565580 0.38049590 0.22518413
0.10578596 0.46290786 0.16986327
0.11666879 0.43894391 0.28218855
0.15456728 0.41654126 0.19636551
0.16966968 0.58530527 0.10019032
0.10009748 0.58449579 0.29092961
0.37225481 0.56008133 0.26339616
0.35473684 0.59885389 0.41414809
0.46905159 0.42393723 0.40532943
0.44671901 0.45636147 0.25546968
0.33880250 0.37354560 0.43696449
0.40981259 0.38850277 0.51630545
0.30938921 0.47698637 0.55160330
0.35690026 0.49111090 0.60663518
0.48946797 0.56889916 0.31280367
0.46900034 0.57784802 0.41484771
0.64586076 0.63970372 0.56692728
0.68456439 0.62016665 0.48161747
0.61993475 0.62455329 0.31480202
0.55460081 0.57183549 0.57173303
0.53486298 0.54175337 0.46764756
0.53950138 0.62967813 0.48592652
0.59898599 0.82582999 0.46432553
0.60182811 0.78091751 0.56669755
0.56760843 0.75134462 0.47874417
0.65113383 0.75139498 0.30044732
0.69530064 0.80142960 0.50959672
0.65208487 0.41676522 0.34605560
0.67987007 0.40128946 0.49773756
0.53387014 0.28848171 0.40483192
0.56739886 0.36320411 0.29244841
0.53316416 0.41521301 0.57395181
0.55349900 0.29640677 0.57880942
0.61226211 0.43357847 0.66883404
0.63281680 0.35595094 0.66745493
0.63509545 0.26861155 0.29016724
0.61992185 0.21959839 0.37551246
position of ions in cartesian coordinates (Angst):
6.31686750 10.55562540 4.77550410
7.87280490 7.94749940 4.05006015
3.96829890 9.13021420 3.29917020
19.51405620 12.77126540 7.40972730
16.65171960 11.61785180 7.49136135
17.99270460 15.50726000 7.40569515
7.93037730 9.81044660 4.15008900
4.91707950 10.72311380 3.56275635
10.67269080 10.80389820 5.29522035
13.32160260 9.49728420 5.27175375
11.10556290 8.45401820 7.16290230
18.33498450 11.49506820 6.71146080
19.42429170 14.50014840 6.73381995
19.21990650 8.43307020 6.64338600
17.26883880 6.40784820 5.58102240
17.11433250 7.32091260 8.50821630
8.30206620 10.45339140 2.67303345
9.12841560 10.22560900 5.21174535
5.64782760 11.24349320 2.14835625
3.85637520 11.93920860 3.97823550
18.20680530 11.66001100 5.06679855
18.91949910 9.99448460 7.06028820
19.30781280 14.27617720 5.07704055
20.84646990 15.33416160 6.96970425
11.70744930 9.53902440 5.91795255
10.22895390 9.20895660 8.44284210
13.91967600 11.11822480 5.31747855
17.85474630 7.39429560 6.91247280
18.17212080 7.69792180 9.81311370
18.31558980 5.15275860 5.01808515
5.96788530 9.98362340 5.65231530
6.55589910 11.57216920 5.13601710
7.54487250 10.87853280 2.21807820
7.71603690 7.48361040 5.03467905
8.82335010 7.56440420 3.64934370
7.06967400 7.60991800 3.37776195
3.17357880 9.25815720 2.54794905
3.50006370 8.77887820 4.23282825
4.63701840 8.33082520 2.94548265
5.09009040 11.70610540 1.50285480
3.00292440 11.68991580 4.36394415
11.16764430 11.20162660 3.95094240
10.64210520 11.97707780 6.21222135
14.07154770 8.47874460 6.07994145
13.40157030 9.12722940 3.83204520
10.16407500 7.47091200 6.55446735
12.29437770 7.77005540 7.74458175
9.28167630 9.53972740 8.27404950
10.70700780 9.82221800 9.09952770
14.68403910 11.37798320 4.69205505
14.07001020 11.55696040 6.22271565
19.37582280 12.79407440 8.50390920
20.53693170 12.40333300 7.22426205
18.59804250 12.49106580 4.72203030
16.63802430 11.43670980 8.57599545
16.04588940 10.83506740 7.01471340
16.18504140 12.59356260 7.28889780
17.96957970 16.51659980 6.96488295
18.05484330 15.61835020 8.50046325
17.02825290 15.02689240 7.18116255
19.53401490 15.02789960 4.50670980
20.85901920 16.02859200 7.64395080
19.56254610 8.33530440 5.19083400
20.39610210 8.02578920 7.46606340
16.01610420 5.76963420 6.07247880
17.02196580 7.26408220 4.38672615
15.99492480 8.30426020 8.60927715
16.60497000 5.92813540 8.68214130
18.36786330 8.67156940 10.03251060
18.98450400 7.11901880 10.01182395
19.05286350 5.37223100 4.35250860
18.59765550 4.39196780 5.63268690
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2385
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449327E+04 (-0.4420623E+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 = 14399.20675822
-Hartree energ DENC = -19916.54181034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94835950
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01046011
eigenvalues EBANDS = -1103.14683020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.32688948 eV
energy without entropy = 1449.31642936 energy(sigma->0) = 1449.32340277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224738E+04 (-0.1149096E+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 = 14399.20675822
-Hartree energ DENC = -19916.54181034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94835950
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05638495
eigenvalues EBANDS = -2327.93061318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.58903133 eV
energy without entropy = 224.53264638 energy(sigma->0) = 224.57023635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873623E+03 (-0.5841997E+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 = 14399.20675822
-Hartree energ DENC = -19916.54181034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94835950
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02492443
eigenvalues EBANDS = -2915.26140949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.77322549 eV
energy without entropy = -362.79814992 energy(sigma->0) = -362.78153363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7059659E+02 (-0.7035056E+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 = 14399.20675822
-Hartree energ DENC = -19916.54181034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94835950
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03910614
eigenvalues EBANDS = -2985.87218546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36981975 eV
energy without entropy = -433.40892589 energy(sigma->0) = -433.38285513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1593529E+01 (-0.1590878E+01)
number of electron 184.0000076 magnetization
augmentation part 8.2830166 magnetization
Broyden mixing:
rms(total) = 0.42629E+01 rms(broyden)= 0.42604E+01
rms(prec ) = 0.44228E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -19916.54181034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94835950
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03942335
eigenvalues EBANDS = -2987.46603130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96334839 eV
energy without entropy = -435.00277173 energy(sigma->0) = -434.97648950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592393E+02 (-0.1478823E+02)
number of electron 184.0000061 magnetization
augmentation part 6.3886380 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20345.21525600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24138556
PAW double counting = 10130.16263361 -9984.67372461
entropy T*S EENTRO = 0.04766535
eigenvalues EBANDS = -2533.05058149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03941375 eV
energy without entropy = -389.08707910 energy(sigma->0) = -389.05530220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463697E+01 (-0.1335435E+01)
number of electron 184.0000059 magnetization
augmentation part 6.0982950 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20488.15708457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44327970
PAW double counting = 15032.01449944 -14887.24827673
entropy T*S EENTRO = 0.03095434
eigenvalues EBANDS = -2394.10755312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57571712 eV
energy without entropy = -385.60667146 energy(sigma->0) = -385.58603524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1466710E+01 (-0.2207276E+00)
number of electron 184.0000059 magnetization
augmentation part 6.1934670 magnetization
Broyden mixing:
rms(total) = 0.43219E+00 rms(broyden)= 0.43212E+00
rms(prec ) = 0.45138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2624 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20561.85232469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43619273
PAW double counting = 17260.73056674 -17116.17645153
entropy T*S EENTRO = 0.04099853
eigenvalues EBANDS = -2322.73645273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10900713 eV
energy without entropy = -384.15000567 energy(sigma->0) = -384.12267331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5449534E+00 (-0.1304672E+00)
number of electron 184.0000058 magnetization
augmentation part 6.1673923 magnetization
Broyden mixing:
rms(total) = 0.13118E+00 rms(broyden)= 0.13103E+00
rms(prec ) = 0.15075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
2.2850 1.1201 0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20643.84069563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.56810523
PAW double counting = 18932.31807908 -18788.06587804
entropy T*S EENTRO = 0.03078610
eigenvalues EBANDS = -2244.02291432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56405375 eV
energy without entropy = -383.59483986 energy(sigma->0) = -383.57431579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5673995E-01 (-0.4658905E-01)
number of electron 184.0000059 magnetization
augmentation part 6.1584927 magnetization
Broyden mixing:
rms(total) = 0.10078E+00 rms(broyden)= 0.10059E+00
rms(prec ) = 0.11739E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
2.3134 1.1270 0.9851 0.7812 0.7812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20661.94806965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04211069
PAW double counting = 19003.79829507 -18859.51848796
entropy T*S EENTRO = 0.03334905
eigenvalues EBANDS = -2226.36297483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50731381 eV
energy without entropy = -383.54066285 energy(sigma->0) = -383.51843016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3838267E-01 (-0.1164908E-01)
number of electron 184.0000058 magnetization
augmentation part 6.1539620 magnetization
Broyden mixing:
rms(total) = 0.79793E-01 rms(broyden)= 0.79661E-01
rms(prec ) = 0.96464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.2569 1.3359 1.0955 1.0955 0.8926 0.4666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20671.28467781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26004568
PAW double counting = 19036.53506499 -18892.23307521
entropy T*S EENTRO = 0.04846855
eigenvalues EBANDS = -2217.24322116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46893114 eV
energy without entropy = -383.51739969 energy(sigma->0) = -383.48508732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1092370E-01 (-0.1321129E-01)
number of electron 184.0000059 magnetization
augmentation part 6.1575347 magnetization
Broyden mixing:
rms(total) = 0.10867E+00 rms(broyden)= 0.10841E+00
rms(prec ) = 0.12265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
1.9957 1.9957 1.0696 1.0696 0.7160 0.7160 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20686.42868611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49031897
PAW double counting = 19023.30515245 -18878.94619023
entropy T*S EENTRO = 0.05398038
eigenvalues EBANDS = -2202.38104671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45800744 eV
energy without entropy = -383.51198782 energy(sigma->0) = -383.47600090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1913887E-01 (-0.2326760E-01)
number of electron 184.0000060 magnetization
augmentation part 6.1521431 magnetization
Broyden mixing:
rms(total) = 0.82976E-01 rms(broyden)= 0.82607E-01
rms(prec ) = 0.96881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.1537 2.1537 1.0623 1.0623 0.8767 0.8767 0.3639 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20695.63994758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65388327
PAW double counting = 19011.87987820 -18867.49813361
entropy T*S EENTRO = 0.05641730
eigenvalues EBANDS = -2193.33942997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43886856 eV
energy without entropy = -383.49528587 energy(sigma->0) = -383.45767433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1509977E-01 (-0.8230837E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1496177 magnetization
Broyden mixing:
rms(total) = 0.36767E-01 rms(broyden)= 0.36405E-01
rms(prec ) = 0.47561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
2.4433 2.4433 1.1033 1.1033 0.8628 0.7648 0.7648 0.3397 0.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20706.64421377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83558946
PAW double counting = 19005.03350349 -18860.62800388
entropy T*S EENTRO = 0.04915293
eigenvalues EBANDS = -2182.51826084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42376880 eV
energy without entropy = -383.47292173 energy(sigma->0) = -383.44015311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7264135E-03 (-0.1793673E-02)
number of electron 184.0000059 magnetization
augmentation part 6.1500771 magnetization
Broyden mixing:
rms(total) = 0.42564E-01 rms(broyden)= 0.42484E-01
rms(prec ) = 0.50180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
3.0436 2.5723 1.1137 1.1137 1.0020 0.8973 0.8973 0.5717 0.3337 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20718.72777572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00861548
PAW double counting = 18991.27819990 -18846.84663211
entropy T*S EENTRO = 0.05142213
eigenvalues EBANDS = -2170.63533587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42304238 eV
energy without entropy = -383.47446451 energy(sigma->0) = -383.44018309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1041616E-02 (-0.1228495E-02)
number of electron 184.0000058 magnetization
augmentation part 6.1473494 magnetization
Broyden mixing:
rms(total) = 0.24396E-01 rms(broyden)= 0.24313E-01
rms(prec ) = 0.30126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
3.3885 2.5010 0.9862 0.9862 1.1725 1.1725 1.1193 0.7327 0.4966 0.3335
0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20732.26015927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18221215
PAW double counting = 18969.68698669 -18825.23631252
entropy T*S EENTRO = 0.04913070
eigenvalues EBANDS = -2157.29440557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42408400 eV
energy without entropy = -383.47321470 energy(sigma->0) = -383.44046090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8121547E-02 (-0.6505281E-03)
number of electron 184.0000059 magnetization
augmentation part 6.1471739 magnetization
Broyden mixing:
rms(total) = 0.15780E-01 rms(broyden)= 0.15738E-01
rms(prec ) = 0.19799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
3.7613 2.4710 1.2495 1.2495 1.2286 0.9948 0.9948 0.8226 0.8226 0.4494
0.3322 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20739.29122564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24190506
PAW double counting = 18959.93700787 -18815.48345635
entropy T*S EENTRO = 0.05065372
eigenvalues EBANDS = -2150.33555403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43220555 eV
energy without entropy = -383.48285927 energy(sigma->0) = -383.44909012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1058687E-01 (-0.2298765E-03)
number of electron 184.0000059 magnetization
augmentation part 6.1461774 magnetization
Broyden mixing:
rms(total) = 0.99731E-02 rms(broyden)= 0.99229E-02
rms(prec ) = 0.12854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
4.6110 2.4641 2.4641 1.0464 1.0464 1.0289 1.0289 0.9926 0.8948 0.8948
0.4505 0.3324 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20746.19158676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28295028
PAW double counting = 18950.23394664 -18805.77793995
entropy T*S EENTRO = 0.04977989
eigenvalues EBANDS = -2143.48840632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44279242 eV
energy without entropy = -383.49257230 energy(sigma->0) = -383.45938571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1146729E-01 (-0.2146206E-03)
number of electron 184.0000059 magnetization
augmentation part 6.1461875 magnetization
Broyden mixing:
rms(total) = 0.77087E-02 rms(broyden)= 0.76981E-02
rms(prec ) = 0.89593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
5.3388 2.7076 2.3961 1.3202 1.1016 1.1016 1.0109 1.0109 0.8558 0.8558
0.6883 0.4519 0.3325 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20752.31472635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30560746
PAW double counting = 18946.58291181 -18802.12613972
entropy T*S EENTRO = 0.04994976
eigenvalues EBANDS = -2137.40032649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45425970 eV
energy without entropy = -383.50420947 energy(sigma->0) = -383.47090962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5247819E-02 (-0.6166745E-04)
number of electron 184.0000059 magnetization
augmentation part 6.1467904 magnetization
Broyden mixing:
rms(total) = 0.42023E-02 rms(broyden)= 0.41868E-02
rms(prec ) = 0.51138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
5.7725 2.7373 2.4451 1.3477 1.2103 1.2103 1.0640 1.0640 0.8553 0.8553
0.6987 0.6987 0.3324 0.3324 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20754.17943612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30674310
PAW double counting = 18946.68573879 -18802.22730506
entropy T*S EENTRO = 0.05020663
eigenvalues EBANDS = -2135.54391867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45950752 eV
energy without entropy = -383.50971415 energy(sigma->0) = -383.47624306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4753680E-02 (-0.2032102E-04)
number of electron 184.0000059 magnetization
augmentation part 6.1463287 magnetization
Broyden mixing:
rms(total) = 0.35539E-02 rms(broyden)= 0.35526E-02
rms(prec ) = 0.42665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
6.5791 3.0509 2.4187 1.4937 1.3686 1.3686 1.0035 1.0035 0.8565 0.8565
0.8485 0.8485 0.7597 0.3325 0.3325 0.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20755.13773063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30643657
PAW double counting = 18951.78721290 -18807.32893011
entropy T*S EENTRO = 0.05026242
eigenvalues EBANDS = -2134.58997617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46426120 eV
energy without entropy = -383.51452362 energy(sigma->0) = -383.48101534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4264318E-02 (-0.1696370E-04)
number of electron 184.0000059 magnetization
augmentation part 6.1463233 magnetization
Broyden mixing:
rms(total) = 0.24158E-02 rms(broyden)= 0.24148E-02
rms(prec ) = 0.29465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
7.3112 3.6486 2.3897 2.3897 1.2500 1.2500 1.0561 1.0561 1.0726 0.8656
0.8656 0.8129 0.8129 0.7798 0.3325 0.3325 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20755.92232310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30081959
PAW double counting = 18954.99897489 -18810.54017577
entropy T*S EENTRO = 0.05021783
eigenvalues EBANDS = -2133.80450278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46852552 eV
energy without entropy = -383.51874335 energy(sigma->0) = -383.48526480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3774067E-02 (-0.2883496E-04)
number of electron 184.0000059 magnetization
augmentation part 6.1462971 magnetization
Broyden mixing:
rms(total) = 0.17976E-02 rms(broyden)= 0.17862E-02
rms(prec ) = 0.20375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
7.5416 3.6766 2.4107 2.4107 1.2809 1.1694 1.1694 0.9714 0.9714 1.0191
1.0191 0.8127 0.8127 0.7551 0.7551 0.3325 0.3325 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.29491565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29314949
PAW double counting = 18957.84591023 -18813.38671507
entropy T*S EENTRO = 0.05000075
eigenvalues EBANDS = -2133.42819314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47229959 eV
energy without entropy = -383.52230033 energy(sigma->0) = -383.48896650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7025281E-03 (-0.2244972E-05)
number of electron 184.0000059 magnetization
augmentation part 6.1462554 magnetization
Broyden mixing:
rms(total) = 0.13935E-02 rms(broyden)= 0.13928E-02
rms(prec ) = 0.15750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5705
7.7256 3.8838 2.4635 2.4635 1.6061 1.0350 1.0350 1.1457 1.1457 1.0540
1.0540 0.8577 0.8577 0.8076 0.8076 0.7789 0.3325 0.3325 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.37976363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29306218
PAW double counting = 18957.40345076 -18812.94424192
entropy T*S EENTRO = 0.05008279
eigenvalues EBANDS = -2133.34405611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47300211 eV
energy without entropy = -383.52308491 energy(sigma->0) = -383.48969638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7506537E-03 (-0.3110687E-05)
number of electron 184.0000059 magnetization
augmentation part 6.1462063 magnetization
Broyden mixing:
rms(total) = 0.46433E-03 rms(broyden)= 0.46101E-03
rms(prec ) = 0.61026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
7.9774 4.7114 2.5860 2.5860 1.7764 1.3399 1.3399 1.0552 1.0552 1.0585
1.0585 0.8410 0.8410 0.8312 0.8312 0.8514 0.8514 0.3325 0.3325 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.42196461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29179906
PAW double counting = 18956.92565849 -18812.46660480
entropy T*S EENTRO = 0.05011576
eigenvalues EBANDS = -2133.30122048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47375277 eV
energy without entropy = -383.52386853 energy(sigma->0) = -383.49045802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5512884E-03 (-0.2154193E-05)
number of electron 184.0000059 magnetization
augmentation part 6.1461552 magnetization
Broyden mixing:
rms(total) = 0.49385E-03 rms(broyden)= 0.49284E-03
rms(prec ) = 0.58347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
8.3013 5.1300 2.7021 2.7021 1.9081 1.6996 1.0357 1.0357 1.0284 1.0284
1.1121 1.1121 0.8209 0.8209 0.8587 0.8587 0.8786 0.8189 0.3325 0.3325
0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.46454625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29112060
PAW double counting = 18956.76482596 -18812.30601443
entropy T*S EENTRO = 0.05009454
eigenvalues EBANDS = -2133.25824830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47430406 eV
energy without entropy = -383.52439860 energy(sigma->0) = -383.49100224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1961746E-03 (-0.5547194E-06)
number of electron 184.0000059 magnetization
augmentation part 6.1461625 magnetization
Broyden mixing:
rms(total) = 0.25693E-03 rms(broyden)= 0.25609E-03
rms(prec ) = 0.30952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
8.3378 5.4093 2.8495 2.5852 1.9331 1.9331 1.1043 1.1043 1.1802 1.1802
1.0548 1.0548 1.0525 0.8437 0.8437 0.8143 0.8143 0.8143 0.8143 0.3325
0.3325 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.49309396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29089628
PAW double counting = 18956.26342994 -18811.80457099
entropy T*S EENTRO = 0.05012001
eigenvalues EBANDS = -2133.22974535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47450023 eV
energy without entropy = -383.52462024 energy(sigma->0) = -383.49120690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1050673E-03 (-0.3167017E-06)
number of electron 184.0000059 magnetization
augmentation part 6.1461837 magnetization
Broyden mixing:
rms(total) = 0.15387E-03 rms(broyden)= 0.15371E-03
rms(prec ) = 0.19648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
8.5716 5.7841 3.1804 2.4630 2.2494 2.2494 1.0624 1.0624 1.2406 1.0368
1.0368 1.0684 1.0684 1.0709 0.8821 0.8821 0.8100 0.8100 0.8738 0.8087
0.3325 0.3325 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.50464000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29076844
PAW double counting = 18956.18719353 -18811.72830138
entropy T*S EENTRO = 0.05010729
eigenvalues EBANDS = -2133.21819700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47460530 eV
energy without entropy = -383.52471259 energy(sigma->0) = -383.49130773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6878342E-04 (-0.2444905E-06)
number of electron 184.0000059 magnetization
augmentation part 6.1461983 magnetization
Broyden mixing:
rms(total) = 0.17994E-03 rms(broyden)= 0.17943E-03
rms(prec ) = 0.20779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
8.6419 5.9189 3.3708 2.3563 2.3563 2.3254 1.5494 1.1235 1.1235 1.0625
1.0625 1.1239 1.1239 1.1748 0.8588 0.8588 0.8055 0.8055 0.8313 0.8313
0.8413 0.3325 0.3325 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.51944009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29075995
PAW double counting = 18956.12912217 -18811.67024397
entropy T*S EENTRO = 0.05011566
eigenvalues EBANDS = -2133.20345162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47467408 eV
energy without entropy = -383.52478974 energy(sigma->0) = -383.49137930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3128019E-04 (-0.1193747E-06)
number of electron 184.0000059 magnetization
augmentation part 6.1461979 magnetization
Broyden mixing:
rms(total) = 0.14057E-03 rms(broyden)= 0.14050E-03
rms(prec ) = 0.16038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
8.7033 6.3796 4.0036 2.7666 2.3852 2.1357 2.1357 1.2429 1.0603 1.0603
1.0858 1.0858 1.1111 1.1111 0.3325 0.3325 0.9549 0.9549 0.8738 0.8738
0.8095 0.8095 0.8071 0.8071 0.4524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.52897756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29085910
PAW double counting = 18956.18948528 -18811.73064126
entropy T*S EENTRO = 0.05010942
eigenvalues EBANDS = -2133.19400416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47470536 eV
energy without entropy = -383.52481478 energy(sigma->0) = -383.49140850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1992935E-04 (-0.1121027E-06)
number of electron 184.0000059 magnetization
augmentation part 6.1461852 magnetization
Broyden mixing:
rms(total) = 0.10710E-03 rms(broyden)= 0.10663E-03
rms(prec ) = 0.11607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
8.7514 6.6352 4.1874 2.7350 2.4756 1.9718 1.9718 1.2375 1.2375 1.0617
1.0617 0.3325 0.3325 1.0548 1.0548 1.1295 1.1295 0.4524 1.0381 0.8544
0.8544 0.7911 0.8203 0.8203 0.7932 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.53328369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29084649
PAW double counting = 18956.18592333 -18811.72709414
entropy T*S EENTRO = 0.05010193
eigenvalues EBANDS = -2133.18968303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47472529 eV
energy without entropy = -383.52482722 energy(sigma->0) = -383.49142594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1991719E-05 (-0.2772314E-07)
number of electron 184.0000059 magnetization
augmentation part 6.1461852 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.20675822
-Hartree energ DENC = -20756.53318818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29080644
PAW double counting = 18956.16321146 -18811.70435709
entropy T*S EENTRO = 0.05010457
eigenvalues EBANDS = -2133.18976830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47472728 eV
energy without entropy = -383.52483186 energy(sigma->0) = -383.49142881
--------------------------------------------------------------------------------------------------------
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 -57.5684 2 -57.4054 3 -57.9574 4 -57.6482 5 -57.5533
6 -58.0387 7 -93.0468 8 -93.5038 9 -93.0282 10 -92.7578
11 -92.7738 12 -93.1676 13 -93.5879 14 -93.1443 15 -92.8359
16 -92.8021 17 -79.3510 18 -79.6892 19 -80.4273 20 -80.2333
21 -79.5462 22 -79.8210 23 -80.5097 24 -80.2966 25 -71.9697
26 -72.2338 27 -72.2034 28 -71.9525 29 -72.1671 30 -72.3415
31 -41.6946 32 -41.5985 33 -43.3988 34 -41.2071 35 -41.1639
36 -41.2669 37 -41.7550 38 -41.7888 39 -41.7213 40 -44.7483
41 -44.6798 42 -39.7305 43 -39.7459 44 -39.6760 45 -39.7733
46 -39.7090 47 -39.8091 48 -42.9272 49 -42.9412 50 -42.8266
51 -42.9179 52 -41.7953 53 -41.7068 54 -43.5717 55 -41.4012
56 -41.3541 57 -41.4863 58 -41.8224 59 -41.8527 60 -41.7985
61 -44.8295 62 -44.7533 63 -39.9194 64 -39.8441 65 -39.8574
66 -39.8356 67 -39.7438 68 -39.7996 69 -42.9178 70 -42.9252
71 -43.0466 72 -43.0603
E-fermi : -5.1973 XC(G=0): -1.0319 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0728 2.00000
2 -25.0009 2.00000
3 -24.5232 2.00000
4 -24.4439 2.00000
5 -24.1744 2.00000
6 -24.0391 2.00000
7 -23.6675 2.00000
8 -23.5113 2.00000
9 -20.5241 2.00000
10 -20.5232 2.00000
11 -20.3401 2.00000
12 -20.3254 2.00000
13 -19.5551 2.00000
14 -19.5306 2.00000
15 -17.3169 2.00000
16 -17.2193 2.00000
17 -16.8373 2.00000
18 -16.6907 2.00000
19 -16.4250 2.00000
20 -16.2674 2.00000
21 -13.7270 2.00000
22 -13.5871 2.00000
23 -13.3844 2.00000
24 -13.2177 2.00000
25 -12.8064 2.00000
26 -12.7679 2.00000
27 -12.5707 2.00000
28 -12.5082 2.00000
29 -12.2780 2.00000
30 -12.1169 2.00000
31 -11.7224 2.00000
32 -11.6011 2.00000
33 -11.4575 2.00000
34 -11.3356 2.00000
35 -11.3173 2.00000
36 -11.2188 2.00000
37 -10.5667 2.00000
38 -10.5213 2.00000
39 -10.2668 2.00000
40 -10.1704 2.00000
41 -10.0238 2.00000
42 -9.9178 2.00000
43 -9.8625 2.00000
44 -9.7759 2.00000
45 -9.6663 2.00000
46 -9.6442 2.00000
47 -9.5451 2.00000
48 -9.5030 2.00000
49 -9.4306 2.00000
50 -9.3763 2.00000
51 -9.3167 2.00000
52 -9.2155 2.00000
53 -9.1394 2.00000
54 -9.0869 2.00000
55 -9.0723 2.00000
56 -8.9282 2.00000
57 -8.8212 2.00000
58 -8.7031 2.00000
59 -8.6409 2.00000
60 -8.6296 2.00000
61 -8.4920 2.00000
62 -8.4449 2.00000
63 -8.2192 2.00000
64 -8.1822 2.00000
65 -8.1157 2.00000
66 -8.0628 2.00000
67 -7.9160 2.00000
68 -7.9104 2.00000
69 -7.8591 2.00000
70 -7.7820 2.00000
71 -7.5392 2.00000
72 -7.4689 2.00000
73 -7.4497 2.00000
74 -7.3448 2.00000
75 -7.2081 2.00000
76 -7.1186 2.00000
77 -7.0768 2.00000
78 -7.0131 2.00000
79 -6.8874 2.00000
80 -6.8349 2.00000
81 -6.7929 2.00000
82 -6.7163 2.00000
83 -6.7028 2.00000
84 -6.5467 2.00000
85 -6.1099 2.00000
86 -6.0555 2.00000
87 -5.9295 2.00000
88 -5.8800 2.00002
89 -5.4092 2.06048
90 -5.4013 2.05413
91 -5.3582 1.98227
92 -5.3327 1.90310
93 -0.8341 -0.00000
94 -0.7579 -0.00000
95 -0.3795 -0.00000
96 -0.3169 -0.00000
97 -0.2006 -0.00000
98 -0.1094 -0.00000
99 -0.0421 -0.00000
100 -0.0178 -0.00000
101 0.1530 0.00000
102 0.2485 0.00000
103 0.2808 0.00000
104 0.3393 0.00000
105 0.3874 0.00000
106 0.4030 0.00000
107 0.5196 0.00000
108 0.5306 0.00000
109 0.5552 0.00000
110 0.6156 0.00000
111 0.6405 0.00000
112 0.6696 0.00000
113 0.6807 0.00000
114 0.7048 0.00000
115 0.7555 0.00000
116 0.7828 0.00000
117 0.8052 0.00000
118 0.8214 0.00000
119 0.8398 0.00000
120 0.8582 0.00000
121 0.9084 0.00000
122 0.9214 0.00000
123 0.9396 0.00000
124 1.0510 0.00000
125 1.0709 0.00000
126 1.0844 0.00000
127 1.0927 0.00000
128 1.1180 0.00000
129 1.1589 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.998 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.444 -0.003 0.005 -18.659 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.003 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.264 -3.080 0.100 0.200 -0.036 0.015 0.031 -0.006
-3.080 1.333 -0.075 -0.158 0.035 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.002 1.603 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 4969.71462 3993.10468 5436.37465 639.09198 -456.44887 1329.07158
Hartree 6950.87521 6122.68351 7682.98330 544.80018 -386.69062 1287.37317
E(xc) -723.90816 -724.19077 -724.01669 0.25066 -0.30289 -0.09396
Local -13911.19547-12104.83994-15087.93382 -1177.16931 822.05922 -2619.34472
n-local -65.30909 -62.67137 -64.26103 -0.21367 -0.00627 -1.64692
augment 10.92082 10.18597 10.05145 -0.33227 1.43467 -0.02400
Kinetic 2746.46788 2742.22636 2722.78438 -5.86135 20.08489 5.02484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.6714496 -10.7388135 -11.2550266 0.5662142 0.1301354 0.3600006
in kB -1.7217086 -1.9117204 -2.0036165 0.1007973 0.0231667 0.0640872
external PRESSURE = -1.8790152 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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0.568E+02 0.183E+03 0.268E+02 -.564E+02 -.180E+03 -.265E+02 -.335E+00 -.306E+01 -.293E+00 -.538E-04 -.634E-04 -.871E-05
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0.140E+02 -.535E+01 -.823E+02 -.141E+02 0.446E+01 0.876E+02 0.128E+00 0.915E+00 -.531E+01 0.441E-04 -.270E-04 0.709E-04
0.396E+02 0.267E+02 0.418E+01 -.427E+02 -.306E+02 -.649E+01 0.299E+01 0.390E+01 0.235E+01 0.120E-03 -.440E-04 0.887E-04
0.411E+02 -.651E+02 -.944E+01 -.434E+02 0.698E+02 0.849E+01 0.229E+01 -.472E+01 0.969E+00 0.563E-04 0.282E-04 0.608E-04
0.110E+02 -.820E+02 0.140E+02 -.112E+02 0.869E+02 -.162E+02 0.172E+00 -.492E+01 0.213E+01 0.131E-04 -.266E-04 0.247E-04
0.405E+01 -.356E+02 -.734E+02 -.381E+01 0.362E+02 0.787E+02 -.228E+00 -.560E+00 -.531E+01 0.125E-04 -.115E-04 0.405E-04
0.619E+02 -.151E+02 -.370E+00 -.667E+02 0.128E+02 -.724E+00 0.475E+01 0.231E+01 0.109E+01 0.270E-04 -.696E-06 0.277E-04
-.345E+02 -.892E+02 0.870E+02 0.364E+02 0.955E+02 -.920E+02 -.193E+01 -.630E+01 0.505E+01 0.293E-04 0.147E-04 -.532E-04
-.375E+02 -.900E+02 -.717E+02 0.379E+02 0.961E+02 0.775E+02 -.356E+00 -.603E+01 -.575E+01 -.930E-05 -.850E-06 0.480E-04
-.468E+02 0.151E+02 0.514E+02 0.475E+02 -.152E+02 -.544E+02 -.716E+00 0.148E+00 0.298E+01 0.743E-05 -.375E-04 0.407E-04
-.715E+02 0.258E+02 -.192E+02 0.740E+02 -.267E+02 0.209E+02 -.243E+01 0.834E+00 -.171E+01 -.516E-04 -.290E-04 0.573E-05
0.369E+02 0.443E+02 0.266E-01 -.396E+02 -.456E+02 0.971E+00 0.264E+01 0.134E+01 -.982E+00 0.719E-04 -.733E-05 0.212E-04
0.647E+01 0.160E+01 0.526E+02 -.701E+01 0.186E+00 -.551E+02 0.544E+00 -.178E+01 0.249E+01 0.645E-04 -.536E-04 0.457E-04
0.364E+02 -.228E+01 -.283E+02 -.387E+02 0.427E+01 0.285E+02 0.232E+01 -.200E+01 -.212E+00 0.117E-03 -.715E-04 0.413E-04
0.179E+02 0.575E+02 -.251E+02 -.190E+02 -.604E+02 0.254E+02 0.108E+01 0.286E+01 -.386E+00 0.788E-04 0.584E-04 -.216E-04
-.286E+02 -.578E+02 -.550E+02 0.299E+02 0.647E+02 0.567E+02 -.131E+01 -.687E+01 -.163E+01 -.272E-04 -.183E-03 -.666E-04
-.761E+02 0.572E+02 -.450E+02 0.818E+02 -.613E+02 0.465E+02 -.568E+01 0.412E+01 -.149E+01 -.138E-03 0.911E-04 -.842E-04
-.704E+02 0.118E+02 0.650E+02 0.755E+02 -.103E+02 -.698E+02 -.514E+01 -.152E+01 0.479E+01 -.201E-04 0.284E-04 0.671E-04
-.349E+02 0.836E+02 -.327E+02 0.368E+02 -.890E+02 0.369E+02 -.191E+01 0.542E+01 -.428E+01 -.766E-05 0.856E-04 0.888E-05
-----------------------------------------------------------------------------------------------
0.366E+02 -.571E+02 -.323E+02 -.263E-12 -.114E-12 -.128E-12 -.366E+02 0.571E+02 0.323E+02 0.970E-03 -.461E-02 0.416E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31687 10.55563 4.77550 0.012634 -0.011538 0.004150
7.87280 7.94750 4.05006 -0.006400 -0.014161 0.005144
3.96830 9.13021 3.29917 0.001949 -0.006606 -0.002220
19.51406 12.77127 7.40973 0.051109 0.023318 0.002115
16.65172 11.61785 7.49136 -0.079262 -0.074191 -0.036739
17.99270 15.50726 7.40570 -0.000032 -0.002699 -0.010995
7.93038 9.81045 4.15009 0.030998 -0.001158 -0.006502
4.91708 10.72311 3.56276 -0.006413 -0.029994 0.014412
10.67269 10.80390 5.29522 -0.030317 -0.046256 -0.029153
13.32160 9.49728 5.27175 0.087719 0.003606 0.085148
11.10556 8.45402 7.16290 -0.015230 -0.003537 -0.045408
18.33498 11.49507 6.71146 0.013088 -0.027100 -0.009579
19.42429 14.50015 6.73382 0.000366 0.016225 0.006107
19.21991 8.43307 6.64339 0.028697 0.009871 -0.002038
17.26884 6.40785 5.58102 0.017351 0.051355 0.012455
17.11433 7.32091 8.50822 0.021619 -0.018710 0.058291
8.30207 10.45339 2.67303 0.009705 0.011293 -0.011233
9.12842 10.22561 5.21175 -0.019056 0.015736 0.004541
5.64783 11.24349 2.14836 -0.015013 0.015642 -0.016300
3.85638 11.93921 3.97824 -0.035607 0.038318 0.004295
18.20681 11.66001 5.06680 0.015047 0.010783 0.063872
18.91950 9.99448 7.06029 0.018049 0.012782 -0.004189
19.30781 14.27618 5.07704 -0.009398 0.006195 0.008445
20.84647 15.33416 6.96970 0.036008 0.008890 -0.032032
11.70745 9.53902 5.91795 -0.049994 -0.036017 -0.000820
10.22895 9.20896 8.44284 0.014978 0.006536 0.004886
13.91968 11.11822 5.31748 0.184087 0.058941 -0.042123
17.85475 7.39430 6.91247 0.003411 -0.016072 -0.066205
18.17212 7.69792 9.81311 -0.020296 0.010511 -0.020964
18.31559 5.15276 5.01809 0.005123 -0.005156 0.017689
5.96789 9.98362 5.65232 -0.002092 0.009721 0.009771
6.55590 11.57217 5.13602 -0.006723 -0.004544 -0.000213
7.54487 10.87853 2.21808 0.001883 -0.021215 0.013301
7.71604 7.48361 5.03468 -0.009718 -0.000207 0.023826
8.82335 7.56440 3.64934 0.006227 0.003221 -0.009651
7.06967 7.60992 3.37776 -0.006954 -0.009924 -0.008963
3.17358 9.25816 2.54795 -0.000114 -0.006690 0.002377
3.50006 8.77888 4.23283 0.006282 0.007794 -0.014870
4.63702 8.33083 2.94548 -0.008514 -0.001149 0.000512
5.09009 11.70611 1.50285 0.003422 -0.001429 0.003654
3.00292 11.68992 4.36394 0.011501 -0.007174 -0.005914
11.16764 11.20163 3.95094 -0.007338 0.013806 -0.037616
10.64211 11.97708 6.21222 -0.009189 0.026573 0.030950
14.07155 8.47874 6.07994 -0.013762 0.030612 -0.041179
13.40157 9.12723 3.83205 -0.057575 -0.078677 -0.083193
10.16407 7.47091 6.55447 -0.006183 -0.011938 0.016985
12.29438 7.77006 7.74458 -0.009589 0.008464 0.009028
9.28168 9.53973 8.27405 -0.012054 -0.007344 -0.006689
10.70701 9.82222 9.09953 0.001581 -0.002627 0.002965
14.68404 11.37798 4.69206 -0.077781 -0.033088 -0.025169
14.07001 11.55696 6.22272 -0.040991 0.049527 0.074439
19.37582 12.79407 8.50391 0.046449 0.024000 0.015429
20.53693 12.40333 7.22426 0.069360 0.022275 0.013832
18.59804 12.49107 4.72203 -0.029187 -0.019102 0.022957
16.63802 11.43671 8.57600 0.083349 0.025525 -0.015322
16.04589 10.83507 7.01471 -0.183290 -0.008727 0.039287
16.18504 12.59356 7.28890 -0.029297 -0.007504 0.013041
17.96958 16.51660 6.96488 0.006298 -0.017335 0.006500
18.05484 15.61835 8.50046 0.012779 -0.001181 -0.022680
17.02825 15.02689 7.18116 0.008656 -0.004413 -0.006894
19.53401 15.02790 4.50671 0.001972 -0.000670 -0.002423
20.85902 16.02859 7.64395 -0.001304 0.041954 0.036414
19.56255 8.33530 5.19083 0.003972 -0.012519 0.005686
20.39610 8.02579 7.46606 -0.012847 -0.020397 -0.010837
16.01610 5.76963 6.07248 -0.017842 -0.007360 0.015311
17.02197 7.26408 4.38673 0.006961 0.007761 0.009298
15.99492 8.30426 8.60928 0.003299 -0.009863 -0.005755
16.60497 5.92814 8.68214 0.008721 0.019416 -0.002602
18.36786 8.67157 10.03251 -0.001844 -0.008143 0.003178
18.98450 7.11902 10.01182 -0.002182 -0.000574 -0.005796
19.05286 5.37223 4.35251 0.002464 -0.001506 -0.003178
18.59766 4.39197 5.63269 -0.003729 0.007846 -0.014852
-----------------------------------------------------------------------------------
total drift: 0.021208 -0.038371 0.007067
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4747272827 eV
energy without entropy= -383.5248318565 energy(sigma->0) = -383.49142881
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.498 0.013 2.183
5 0.673 1.510 0.017 2.200
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.334 1.961
8 0.672 0.960 0.319 1.951
9 0.678 0.962 0.266 1.906
10 0.680 0.987 0.239 1.906
11 0.679 0.981 0.235 1.895
12 0.667 0.965 0.338 1.970
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.275 1.913
15 0.679 0.980 0.235 1.894
16 0.679 0.979 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.010 4.201
25 0.974 2.196 0.006 3.176
26 0.964 2.234 0.014 3.211
27 0.969 2.228 0.014 3.211
28 0.975 2.194 0.006 3.174
29 0.961 2.240 0.014 3.215
30 0.964 2.232 0.014 3.210
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 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
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 0.154 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 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.79 3.03 91.93
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 692.516
User time (sec): 613.618
System time (sec): 78.898
Elapsed time (sec): 693.341
Maximum memory used (kb): 1302912.
Average memory used (kb): N/A
Minor page faults: 388044
Major page faults: 0
Voluntary context switches: 12864