iterations/neb0_image06_iter19_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:38:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.86
4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.520 0.387 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.407 0.588- 9 1.74 10 1.75 11 1.76
26 0.231 0.350 0.411- 49 1.02 48 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 0.486- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.634- 72 1.02 71 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.502 0.419 0.417- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.339 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358458660 0.535659780 0.423006850
0.371171550 0.426567970 0.569428860
0.462190240 0.522163170 0.411971430
0.583458410 0.347113260 0.308838160
0.520264960 0.387042250 0.463247830
0.506549710 0.247423590 0.267306900
0.339493150 0.502504320 0.534092520
0.413218540 0.578982270 0.418355270
0.234269400 0.486102940 0.556680910
0.178622640 0.403125310 0.680031590
0.230221000 0.337436940 0.524150490
0.579254160 0.379963410 0.426118570
0.567433560 0.258043730 0.290905850
0.644940600 0.500395210 0.459632800
0.635969320 0.609302580 0.597055270
0.605521130 0.635243620 0.407658930
0.342815430 0.562740570 0.609318550
0.286625970 0.480401650 0.526080610
0.415253060 0.622392550 0.514299370
0.413684960 0.629636740 0.330254850
0.608000390 0.331243820 0.494127630
0.601196130 0.455635880 0.430850590
0.582574330 0.219359050 0.385214200
0.597175560 0.221178640 0.210970590
0.214637430 0.407440550 0.588147020
0.231446200 0.349676700 0.410507540
0.131087200 0.451400460 0.672879250
0.629389280 0.581513800 0.486498560
0.616658610 0.615825640 0.298111970
0.688832150 0.629207840 0.633536160
0.358168500 0.495210850 0.372985560
0.333470830 0.572643020 0.400949870
0.366576970 0.594964780 0.596212700
0.367834600 0.385559480 0.520960170
0.358506100 0.408497520 0.633937850
0.406873710 0.437546060 0.577704810
0.494426540 0.548419190 0.411881870
0.460700910 0.490749190 0.351720060
0.462349420 0.488743500 0.469874270
0.440664420 0.651515470 0.524137410
0.442436620 0.637522770 0.302419220
0.228530940 0.531816380 0.634636900
0.208795420 0.512737700 0.478939880
0.165760360 0.331424500 0.688185320
0.201680960 0.427515070 0.761907600
0.276153500 0.315762110 0.549056220
0.197091840 0.284034200 0.544502090
0.257867530 0.373801970 0.382655270
0.202975230 0.360498880 0.376602140
0.130918400 0.499030380 0.696554710
0.108442680 0.445477660 0.623067990
0.563991350 0.378905560 0.262986220
0.618738120 0.352257830 0.289200500
0.605798870 0.284243910 0.476488310
0.501935600 0.419158950 0.417125520
0.518396570 0.410284270 0.529972510
0.502920180 0.338578640 0.465633060
0.497252200 0.194290500 0.262733050
0.497247800 0.271546190 0.203954100
0.486154140 0.270252460 0.320150120
0.585461490 0.171063390 0.382942380
0.583948360 0.217022040 0.152328000
0.667006570 0.471766350 0.540234080
0.676668660 0.500147410 0.382905370
0.608445330 0.671288940 0.603442400
0.619602620 0.556299340 0.658438780
0.555750270 0.634504150 0.415141530
0.622526390 0.704161220 0.425511890
0.600260730 0.577554150 0.267813850
0.648261880 0.619556410 0.273662050
0.710106340 0.591890630 0.651104070
0.705719310 0.668159020 0.606147490
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)
0.35845866 0.53565978 0.42300685
0.37117155 0.42656797 0.56942886
0.46219024 0.52216317 0.41197143
0.58345841 0.34711326 0.30883816
0.52026496 0.38704225 0.46324783
0.50654971 0.24742359 0.26730690
0.33949315 0.50250432 0.53409252
0.41321854 0.57898227 0.41835527
0.23426940 0.48610294 0.55668091
0.17862264 0.40312531 0.68003159
0.23022100 0.33743694 0.52415049
0.57925416 0.37996341 0.42611857
0.56743356 0.25804373 0.29090585
0.64494060 0.50039521 0.45963280
0.63596932 0.60930258 0.59705527
0.60552113 0.63524362 0.40765893
0.34281543 0.56274057 0.60931855
0.28662597 0.48040165 0.52608061
0.41525306 0.62239255 0.51429937
0.41368496 0.62963674 0.33025485
0.60800039 0.33124382 0.49412763
0.60119613 0.45563588 0.43085059
0.58257433 0.21935905 0.38521420
0.59717556 0.22117864 0.21097059
0.21463743 0.40744055 0.58814702
0.23144620 0.34967670 0.41050754
0.13108720 0.45140046 0.67287925
0.62938928 0.58151380 0.48649856
0.61665861 0.61582564 0.29811197
0.68883215 0.62920784 0.63353616
0.35816850 0.49521085 0.37298556
0.33347083 0.57264302 0.40094987
0.36657697 0.59496478 0.59621270
0.36783460 0.38555948 0.52096017
0.35850610 0.40849752 0.63393785
0.40687371 0.43754606 0.57770481
0.49442654 0.54841919 0.41188187
0.46070091 0.49074919 0.35172006
0.46234942 0.48874350 0.46987427
0.44066442 0.65151547 0.52413741
0.44243662 0.63752277 0.30241922
0.22853094 0.53181638 0.63463690
0.20879542 0.51273770 0.47893988
0.16576036 0.33142450 0.68818532
0.20168096 0.42751507 0.76190760
0.27615350 0.31576211 0.54905622
0.19709184 0.28403420 0.54450209
0.25786753 0.37380197 0.38265527
0.20297523 0.36049888 0.37660214
0.13091840 0.49903038 0.69655471
0.10844268 0.44547766 0.62306799
0.56399135 0.37890556 0.26298622
0.61873812 0.35225783 0.28920050
0.60579887 0.28424391 0.47648831
0.50193560 0.41915895 0.41712552
0.51839657 0.41028427 0.52997251
0.50292018 0.33857864 0.46563306
0.49725220 0.19429050 0.26273305
0.49724780 0.27154619 0.20395410
0.48615414 0.27025246 0.32015012
0.58546149 0.17106339 0.38294238
0.58394836 0.21702204 0.15232800
0.66700657 0.47176635 0.54023408
0.67666866 0.50014741 0.38290537
0.60844533 0.67128894 0.60344240
0.61960262 0.55629934 0.65843878
0.55575027 0.63450415 0.41514153
0.62252639 0.70416122 0.42551189
0.60026073 0.57755415 0.26781385
0.64826188 0.61955641 0.27366205
0.71010634 0.59189063 0.65110407
0.70571931 0.66815902 0.60614749
position of ions in cartesian coordinates (Angst):
10.75375980 10.71319560 6.34510275
11.13514650 8.53135940 8.54143290
13.86570720 10.44326340 6.17957145
17.50375230 6.94226520 4.63257240
15.60794880 7.74084500 6.94871745
15.19649130 4.94847180 4.00960350
10.18479450 10.05008640 8.01138780
12.39655620 11.57964540 6.27532905
7.02808200 9.72205880 8.35021365
5.35867920 8.06250620 10.20047385
6.90663000 6.74873880 7.86225735
17.37762480 7.59926820 6.39177855
17.02300680 5.16087460 4.36358775
19.34821800 10.00790420 6.89449200
19.07907960 12.18605160 8.95582905
18.16563390 12.70487240 6.11488395
10.28446290 11.25481140 9.13977825
8.59877910 9.60803300 7.89120915
12.45759180 12.44785100 7.71449055
12.41054880 12.59273480 4.95382275
18.24001170 6.62487640 7.41191445
18.03588390 9.11271760 6.46275885
17.47722990 4.38718100 5.77821300
17.91526680 4.42357280 3.16455885
6.43912290 8.14881100 8.82220530
6.94338600 6.99353400 6.15761310
3.93261600 9.02800920 10.09318875
18.88167840 11.63027600 7.29747840
18.49975830 12.31651280 4.47167955
20.66496450 12.58415680 9.50304240
10.74505500 9.90421700 5.59478340
10.00412490 11.45286040 6.01424805
10.99730910 11.89929560 8.94319050
11.03503800 7.71118960 7.81440255
10.75518300 8.16995040 9.50906775
12.20621130 8.75092120 8.66557215
14.83279620 10.96838380 6.17822805
13.82102730 9.81498380 5.27580090
13.87048260 9.77487000 7.04811405
13.21993260 13.03030940 7.86206115
13.27309860 12.75045540 4.53628830
6.85592820 10.63632760 9.51955350
6.26386260 10.25475400 7.18409820
4.97281080 6.62849000 10.32277980
6.05042880 8.55030140 11.42861400
8.28460500 6.31524220 8.23584330
5.91275520 5.68068400 8.16753135
7.73602590 7.47603940 5.73982905
6.08925690 7.20997760 5.64903210
3.92755200 9.98060760 10.44832065
3.25328040 8.90955320 9.34601985
16.91974050 7.57811120 3.94479330
18.56214360 7.04515660 4.33800750
18.17396610 5.68487820 7.14732465
15.05806800 8.38317900 6.25688280
15.55189710 8.20568540 7.94958765
15.08760540 6.77157280 6.98449590
14.91756600 3.88581000 3.94099575
14.91743400 5.43092380 3.05931150
14.58462420 5.40504920 4.80225180
17.56384470 3.42126780 5.74413570
17.51845080 4.34044080 2.28492000
20.01019710 9.43532700 8.10351120
20.30005980 10.00294820 5.74358055
18.25335990 13.42577880 9.05163600
18.58807860 11.12598680 9.87658170
16.67250810 12.69008300 6.22712295
18.67579170 14.08322440 6.38267835
18.00782190 11.55108300 4.01720775
19.44785640 12.39112820 4.10493075
21.30319020 11.83781260 9.76656105
21.17157930 13.36318040 9.09221235
--------------------------------------------------------------------------------------------------------
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 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2401
Maximum index for augmentation-charges 4250 (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 : 306
total energy-change (2. order) : 0.1620754E+04 (-0.4228349E+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 = 15278.62447869
-Hartree energ DENC = -20795.43349184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97278673
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01878644
eigenvalues EBANDS = -932.27892483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.75358739 eV
energy without entropy = 1620.73480094 energy(sigma->0) = 1620.74732524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319612E+04 (-0.1241222E+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 = 15278.62447869
-Hartree energ DENC = -20795.43349184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97278673
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00548649
eigenvalues EBANDS = -2251.87715507
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.14205719 eV
energy without entropy = 301.13657070 energy(sigma->0) = 301.14022836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6591174E+03 (-0.6549205E+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 = 15278.62447869
-Hartree energ DENC = -20795.43349184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97278673
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01328594
eigenvalues EBANDS = -2911.00230947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.97529775 eV
energy without entropy = -357.98858370 energy(sigma->0) = -357.97972640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7527390E+02 (-0.7499981E+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 = 15278.62447869
-Hartree energ DENC = -20795.43349184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97278673
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03007856
eigenvalues EBANDS = -2986.29300234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.24919802 eV
energy without entropy = -433.27927657 energy(sigma->0) = -433.25922420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1689046E+01 (-0.1686633E+01)
number of electron 184.0000004 magnetization
augmentation part 8.2930032 magnetization
Broyden mixing:
rms(total) = 0.42682E+01 rms(broyden)= 0.42656E+01
rms(prec ) = 0.44283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -20795.43349184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97278673
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026883
eigenvalues EBANDS = -2987.98223847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93824387 eV
energy without entropy = -434.96851270 energy(sigma->0) = -434.94833348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4601496E+02 (-0.1506002E+02)
number of electron 184.0000002 magnetization
augmentation part 6.3940925 magnetization
Broyden mixing:
rms(total) = 0.20861E+01 rms(broyden)= 0.20853E+01
rms(prec ) = 0.21239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21221.89104957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.30569974
PAW double counting = 10132.84514214 -9987.36165402
entropy T*S EENTRO = 0.04375093
eigenvalues EBANDS = -2535.73136064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92328714 eV
energy without entropy = -388.96703807 energy(sigma->0) = -388.93787078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3489689E+01 (-0.1256018E+01)
number of electron 184.0000001 magnetization
augmentation part 6.1031606 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21361.68635119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.48956055
PAW double counting = 15046.64191788 -14901.87407818
entropy T*S EENTRO = 0.04570065
eigenvalues EBANDS = -2399.91653190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43359790 eV
energy without entropy = -385.47929855 energy(sigma->0) = -385.44883145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1418407E+01 (-0.2715356E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1968249 magnetization
Broyden mixing:
rms(total) = 0.43322E+00 rms(broyden)= 0.43314E+00
rms(prec ) = 0.45166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4632
2.2477 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21432.30088224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.47180518
PAW double counting = 17280.36573208 -17135.81637762
entropy T*S EENTRO = 0.02448626
eigenvalues EBANDS = -2331.62613862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.01519067 eV
energy without entropy = -384.03967693 energy(sigma->0) = -384.02335276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5597711E+00 (-0.7428677E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1686451 magnetization
Broyden mixing:
rms(total) = 0.12197E+00 rms(broyden)= 0.12174E+00
rms(prec ) = 0.14284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
2.2990 1.1035 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21511.41094170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57011803
PAW double counting = 18935.39978011 -18791.14606740
entropy T*S EENTRO = 0.03374615
eigenvalues EBANDS = -2255.76823905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45541956 eV
energy without entropy = -383.48916571 energy(sigma->0) = -383.46666828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4983639E-01 (-0.5608161E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1592817 magnetization
Broyden mixing:
rms(total) = 0.77737E-01 rms(broyden)= 0.77577E-01
rms(prec ) = 0.93769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
2.2560 1.3463 1.0195 1.0195 0.6379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21529.48377811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12833663
PAW double counting = 19037.88275978 -18893.60226418
entropy T*S EENTRO = 0.02378778
eigenvalues EBANDS = -2238.22060936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40558318 eV
energy without entropy = -383.42937096 energy(sigma->0) = -383.41351244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2472374E-01 (-0.3172636E-02)
number of electron 184.0000003 magnetization
augmentation part 6.1554853 magnetization
Broyden mixing:
rms(total) = 0.61101E-01 rms(broyden)= 0.61066E-01
rms(prec ) = 0.75766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
2.0334 2.0334 1.0916 1.0916 0.8396 0.8396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21542.43972206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39213763
PAW double counting = 19033.84681506 -18889.51494941
entropy T*S EENTRO = 0.03194082
eigenvalues EBANDS = -2225.56326576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38085944 eV
energy without entropy = -383.41280025 energy(sigma->0) = -383.39150638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2345262E-01 (-0.1106984E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1541392 magnetization
Broyden mixing:
rms(total) = 0.74881E-01 rms(broyden)= 0.74657E-01
rms(prec ) = 0.85599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.1471 1.9086 1.2151 1.2151 0.9758 0.7538 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21562.54360121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76927533
PAW double counting = 19021.11972654 -18876.72304973
entropy T*S EENTRO = 0.04102526
eigenvalues EBANDS = -2205.88696729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35740682 eV
energy without entropy = -383.39843208 energy(sigma->0) = -383.37108190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1042297E-01 (-0.6685171E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1518795 magnetization
Broyden mixing:
rms(total) = 0.37321E-01 rms(broyden)= 0.37115E-01
rms(prec ) = 0.46518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
2.4895 2.4895 1.1354 1.1354 0.9016 0.6536 0.6536 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21568.72066865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88983993
PAW double counting = 19027.30633794 -18882.89903271
entropy T*S EENTRO = 0.03927733
eigenvalues EBANDS = -2199.82892198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34698385 eV
energy without entropy = -383.38626118 energy(sigma->0) = -383.36007629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5936352E-03 (-0.1218814E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1522173 magnetization
Broyden mixing:
rms(total) = 0.32497E-01 rms(broyden)= 0.32474E-01
rms(prec ) = 0.40029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
2.6609 2.6609 0.9179 0.9179 1.0943 1.0943 1.0001 0.8164 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21579.68491022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05216285
PAW double counting = 19003.81548433 -18859.37362928
entropy T*S EENTRO = 0.03969585
eigenvalues EBANDS = -2189.06137803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34639021 eV
energy without entropy = -383.38608606 energy(sigma->0) = -383.35962216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4471310E-02 (-0.8063175E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1501154 magnetization
Broyden mixing:
rms(total) = 0.16513E-01 rms(broyden)= 0.16499E-01
rms(prec ) = 0.23249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
3.3605 2.5571 1.3752 1.3752 1.0289 1.0289 0.8404 0.8404 0.7633 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21589.18519685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18325217
PAW double counting = 18992.23840024 -18847.78614640
entropy T*S EENTRO = 0.03970982
eigenvalues EBANDS = -2179.70706479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35086152 eV
energy without entropy = -383.39057134 energy(sigma->0) = -383.36409813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1226572E-01 (-0.7741786E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1486098 magnetization
Broyden mixing:
rms(total) = 0.12846E-01 rms(broyden)= 0.12793E-01
rms(prec ) = 0.16326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
3.6116 2.4735 1.5038 1.5038 1.0403 1.0403 0.9378 0.9378 0.9664 0.7834
0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21599.48071156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28268202
PAW double counting = 18971.20608221 -18826.74466346
entropy T*S EENTRO = 0.03986946
eigenvalues EBANDS = -2169.53257020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36312724 eV
energy without entropy = -383.40299671 energy(sigma->0) = -383.37641706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1119996E-01 (-0.2516126E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1491693 magnetization
Broyden mixing:
rms(total) = 0.11730E-01 rms(broyden)= 0.11702E-01
rms(prec ) = 0.14211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
3.8088 2.4738 1.5663 1.5663 1.1908 1.0962 1.0962 0.9283 0.9283 0.7321
0.7321 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21604.39651745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30814136
PAW double counting = 18969.52925841 -18825.06572868
entropy T*S EENTRO = 0.03952900
eigenvalues EBANDS = -2164.65519414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37432720 eV
energy without entropy = -383.41385620 energy(sigma->0) = -383.38750353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6873966E-02 (-0.6226233E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1492187 magnetization
Broyden mixing:
rms(total) = 0.98662E-02 rms(broyden)= 0.98289E-02
rms(prec ) = 0.11812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
4.8063 2.4852 2.1945 1.3548 1.3548 1.1193 1.0969 1.0969 0.8599 0.8599
0.6967 0.6967 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21607.13958629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32089093
PAW double counting = 18968.95900107 -18824.49298318
entropy T*S EENTRO = 0.04037470
eigenvalues EBANDS = -2161.93508269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38120117 eV
energy without entropy = -383.42157587 energy(sigma->0) = -383.39465940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7082744E-02 (-0.1609124E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1486820 magnetization
Broyden mixing:
rms(total) = 0.11158E-01 rms(broyden)= 0.11092E-01
rms(prec ) = 0.12817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
5.4514 2.4394 2.4394 1.3717 1.3717 1.0350 1.0350 1.1959 1.0324 0.8488
0.8488 0.7267 0.3335 0.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21610.95656258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34077755
PAW double counting = 18966.48383595 -18822.01726616
entropy T*S EENTRO = 0.03930934
eigenvalues EBANDS = -2158.14456231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38828391 eV
energy without entropy = -383.42759326 energy(sigma->0) = -383.40138703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3600110E-02 (-0.4902589E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1487966 magnetization
Broyden mixing:
rms(total) = 0.52887E-02 rms(broyden)= 0.52114E-02
rms(prec ) = 0.61091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
6.0603 2.7001 2.4640 1.4911 1.4911 1.0362 1.0362 1.0902 1.0902 0.9103
0.9103 0.8929 0.7719 0.3335 0.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21612.02915919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34264402
PAW double counting = 18967.59102734 -18823.12383742
entropy T*S EENTRO = 0.04018180
eigenvalues EBANDS = -2157.07892488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39188402 eV
energy without entropy = -383.43206582 energy(sigma->0) = -383.40527796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4468480E-02 (-0.2619772E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1484758 magnetization
Broyden mixing:
rms(total) = 0.19799E-02 rms(broyden)= 0.19693E-02
rms(prec ) = 0.26478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
6.7752 3.1072 2.3672 1.7795 1.7795 1.2808 1.0810 1.0810 0.8995 0.8995
1.0110 1.0110 0.7888 0.7888 0.3335 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21612.99062389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34188405
PAW double counting = 18968.31473580 -18823.84828347
entropy T*S EENTRO = 0.03984006
eigenvalues EBANDS = -2156.12008934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39635250 eV
energy without entropy = -383.43619256 energy(sigma->0) = -383.40963252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4285889E-02 (-0.2775726E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1484200 magnetization
Broyden mixing:
rms(total) = 0.22938E-02 rms(broyden)= 0.22905E-02
rms(prec ) = 0.26943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6222
7.4656 3.5036 2.3756 1.8699 1.8699 1.1583 1.1583 1.2880 0.9373 0.9373
0.9694 0.9694 0.8165 0.8165 0.7040 0.3335 0.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.51619559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33412111
PAW double counting = 18969.97701465 -18825.51006825
entropy T*S EENTRO = 0.03981680
eigenvalues EBANDS = -2155.59151141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40063839 eV
energy without entropy = -383.44045519 energy(sigma->0) = -383.41391066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1590464E-02 (-0.6918470E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1484494 magnetization
Broyden mixing:
rms(total) = 0.10959E-02 rms(broyden)= 0.10932E-02
rms(prec ) = 0.13256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
7.7722 3.8292 2.2679 2.2679 1.4029 1.4029 1.1891 1.1891 0.9585 0.9585
1.0629 1.0629 0.9087 0.9087 0.7967 0.7967 0.3335 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.67832197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33099758
PAW double counting = 18971.04440578 -18826.57720467
entropy T*S EENTRO = 0.03990373
eigenvalues EBANDS = -2155.42819360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40222885 eV
energy without entropy = -383.44213258 energy(sigma->0) = -383.41553010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9632216E-03 (-0.3896535E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1484746 magnetization
Broyden mixing:
rms(total) = 0.72753E-03 rms(broyden)= 0.71954E-03
rms(prec ) = 0.88187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
8.0932 4.3201 2.4873 2.4873 1.7497 1.7497 1.1817 1.1817 0.9633 0.9633
1.0945 1.0395 1.0395 0.8704 0.8704 0.7973 0.7973 0.3335 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.69108291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32830677
PAW double counting = 18971.15790789 -18826.69048233
entropy T*S EENTRO = 0.03997607
eigenvalues EBANDS = -2155.41400186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40319208 eV
energy without entropy = -383.44316815 energy(sigma->0) = -383.41651743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6585314E-03 (-0.2639546E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1484529 magnetization
Broyden mixing:
rms(total) = 0.70484E-03 rms(broyden)= 0.70416E-03
rms(prec ) = 0.82130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
8.3660 4.9266 2.6384 2.6384 1.8572 1.8572 1.1818 1.1818 0.9957 0.9957
1.0775 1.0775 1.0900 0.9066 0.9066 0.8330 0.8330 0.7754 0.3335 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.70501923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32717530
PAW double counting = 18971.13443293 -18826.66693072
entropy T*S EENTRO = 0.03998378
eigenvalues EBANDS = -2155.39967696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40385061 eV
energy without entropy = -383.44383439 energy(sigma->0) = -383.41717853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2569977E-03 (-0.9371140E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1484382 magnetization
Broyden mixing:
rms(total) = 0.26437E-03 rms(broyden)= 0.26259E-03
rms(prec ) = 0.32295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7543
8.4518 5.2679 2.7551 2.5941 1.8625 1.8625 1.2183 1.2183 1.1961 1.1961
1.1595 0.9510 0.9510 1.0181 1.0181 0.8975 0.8975 0.7938 0.7938 0.3335
0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.69946677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32655612
PAW double counting = 18970.84683846 -18826.37934197
entropy T*S EENTRO = 0.03995600
eigenvalues EBANDS = -2155.40483374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40410761 eV
energy without entropy = -383.44406360 energy(sigma->0) = -383.41742627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9940075E-04 (-0.3900105E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1484274 magnetization
Broyden mixing:
rms(total) = 0.12657E-03 rms(broyden)= 0.12522E-03
rms(prec ) = 0.17019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7899
8.6947 5.4775 3.1919 2.6065 1.9520 1.9520 1.1800 1.1800 1.2977 1.2977
1.2951 0.9660 0.9660 1.1423 1.1423 0.9008 0.9008 0.8591 0.8591 0.7793
0.3335 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.70252675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32659910
PAW double counting = 18970.75687423 -18826.28944620
entropy T*S EENTRO = 0.03994473
eigenvalues EBANDS = -2155.40183641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40420701 eV
energy without entropy = -383.44415174 energy(sigma->0) = -383.41752192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7843023E-04 (-0.3014678E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1484220 magnetization
Broyden mixing:
rms(total) = 0.13076E-03 rms(broyden)= 0.13059E-03
rms(prec ) = 0.15150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7985
8.7829 5.8008 3.3537 2.4063 2.4063 1.7518 1.7518 1.2041 1.2041 1.2930
1.2930 0.9595 0.9595 1.1539 0.9018 0.9018 0.9726 0.9726 0.9356 0.8220
0.8008 0.3335 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.71053345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32674484
PAW double counting = 18970.46101983 -18825.99361405
entropy T*S EENTRO = 0.03994073
eigenvalues EBANDS = -2155.39402762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40428544 eV
energy without entropy = -383.44422616 energy(sigma->0) = -383.41759901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2010087E-04 (-0.1078475E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1484173 magnetization
Broyden mixing:
rms(total) = 0.89233E-04 rms(broyden)= 0.88934E-04
rms(prec ) = 0.10617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
8.8824 6.0528 3.8951 2.4965 2.4965 1.9544 1.9544 1.4347 1.4347 1.1753
1.1753 0.9634 0.9634 1.1271 1.1271 0.9149 0.9149 0.9461 0.9461 0.9532
0.8261 0.7910 0.3335 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.71079998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32679268
PAW double counting = 18970.50800118 -18826.04063627
entropy T*S EENTRO = 0.03993289
eigenvalues EBANDS = -2155.39378032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40430554 eV
energy without entropy = -383.44423843 energy(sigma->0) = -383.41761650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2036769E-04 (-0.9314233E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1484194 magnetization
Broyden mixing:
rms(total) = 0.76030E-04 rms(broyden)= 0.75892E-04
rms(prec ) = 0.88189E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8505
8.9547 6.4223 4.3194 2.7383 2.4390 1.8053 1.8053 1.4947 1.4947 1.1949
1.1949 0.3335 1.2915 1.1576 1.1576 0.9604 0.9604 0.9050 0.9050 0.9592
0.9592 0.8166 0.8166 0.7731 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.70880778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32674513
PAW double counting = 18970.49245611 -18826.02507477
entropy T*S EENTRO = 0.03992943
eigenvalues EBANDS = -2155.39575832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40432590 eV
energy without entropy = -383.44425534 energy(sigma->0) = -383.41763572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6082410E-05 (-0.3236794E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1484194 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15278.62447869
-Hartree energ DENC = -21613.70735196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32670796
PAW double counting = 18970.51650046 -18826.04911209
entropy T*S EENTRO = 0.03993252
eigenvalues EBANDS = -2155.39719318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40433199 eV
energy without entropy = -383.44426450 energy(sigma->0) = -383.41764283
--------------------------------------------------------------------------------------------------------
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 -57.6170 2 -57.5340 3 -57.8722 4 -57.7134 5 -57.5455
6 -58.0422 7 -93.1810 8 -93.4428 9 -93.2967 10 -93.0141
11 -92.9654 12 -93.2267 13 -93.6099 14 -93.3027 15 -93.0438
16 -93.1838 17 -79.4807 18 -79.9232 19 -80.4008 20 -80.1429
21 -79.5606 22 -79.9500 23 -80.5236 24 -80.2993 25 -72.1808
26 -72.3584 27 -72.5047 28 -72.1599 29 -72.6523 30 -72.3983
31 -41.7245 32 -41.6550 33 -43.5252 34 -41.3473 35 -41.2927
36 -41.3782 37 -41.7284 38 -41.7845 39 -41.7201 40 -44.7410
41 -44.5506 42 -40.0537 43 -39.9540 44 -40.0176 45 -40.0111
46 -39.9198 47 -39.9975 48 -43.0652 49 -43.0864 50 -43.1973
51 -43.2151 52 -41.8492 53 -41.7539 54 -43.6535 55 -41.4953
56 -41.3717 57 -41.4503 58 -41.8246 59 -41.8800 60 -41.8126
61 -44.8364 62 -44.7407 63 -40.0830 64 -40.0157 65 -40.1162
66 -40.0937 67 -40.1575 68 -40.1588 69 -43.3605 70 -43.3141
71 -43.1303 72 -43.1508
E-fermi : -5.3532 XC(G=0): -1.0335 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0844 2.00000
2 -24.9060 2.00000
3 -24.5218 2.00000
4 -24.4058 2.00000
5 -24.2809 2.00000
6 -24.2129 2.00000
7 -23.7595 2.00000
8 -23.6880 2.00000
9 -20.8346 2.00000
10 -20.6895 2.00000
11 -20.5611 2.00000
12 -20.5032 2.00000
13 -19.8049 2.00000
14 -19.7410 2.00000
15 -17.3663 2.00000
16 -17.2725 2.00000
17 -16.8877 2.00000
18 -16.7357 2.00000
19 -16.4386 2.00000
20 -16.3300 2.00000
21 -13.7512 2.00000
22 -13.7304 2.00000
23 -13.4739 2.00000
24 -13.3070 2.00000
25 -13.0302 2.00000
26 -12.9776 2.00000
27 -12.5546 2.00000
28 -12.4174 2.00000
29 -12.3859 2.00000
30 -12.3345 2.00000
31 -11.8300 2.00000
32 -11.7645 2.00000
33 -11.7309 2.00000
34 -11.6129 2.00000
35 -11.5463 2.00000
36 -11.4751 2.00000
37 -10.7384 2.00000
38 -10.6469 2.00000
39 -10.3421 2.00000
40 -10.2982 2.00000
41 -10.0823 2.00000
42 -10.0102 2.00000
43 -9.8979 2.00000
44 -9.8398 2.00000
45 -9.8149 2.00000
46 -9.8090 2.00000
47 -9.7328 2.00000
48 -9.6599 2.00000
49 -9.5341 2.00000
50 -9.5100 2.00000
51 -9.4061 2.00000
52 -9.3622 2.00000
53 -9.2402 2.00000
54 -9.1872 2.00000
55 -9.1472 2.00000
56 -9.1207 2.00000
57 -8.8568 2.00000
58 -8.8161 2.00000
59 -8.7613 2.00000
60 -8.6823 2.00000
61 -8.6479 2.00000
62 -8.4793 2.00000
63 -8.3382 2.00000
64 -8.2616 2.00000
65 -8.2332 2.00000
66 -8.1549 2.00000
67 -8.0509 2.00000
68 -8.0077 2.00000
69 -7.8672 2.00000
70 -7.7851 2.00000
71 -7.7410 2.00000
72 -7.5701 2.00000
73 -7.4967 2.00000
74 -7.4210 2.00000
75 -7.3477 2.00000
76 -7.2606 2.00000
77 -7.2144 2.00000
78 -7.1664 2.00000
79 -7.0729 2.00000
80 -7.0279 2.00000
81 -6.8803 2.00000
82 -6.8405 2.00000
83 -6.7375 2.00000
84 -6.6145 2.00000
85 -6.2750 2.00000
86 -6.2674 2.00000
87 -6.0449 2.00001
88 -6.0165 2.00003
89 -5.8246 2.00429
90 -5.5800 2.06803
91 -5.5381 2.03069
92 -5.4870 1.89696
93 -0.9517 -0.00000
94 -0.7091 -0.00000
95 -0.5717 -0.00000
96 -0.4724 -0.00000
97 -0.2988 -0.00000
98 -0.2769 -0.00000
99 -0.1149 -0.00000
100 -0.0305 -0.00000
101 0.0394 0.00000
102 0.1831 0.00000
103 0.2114 0.00000
104 0.2393 0.00000
105 0.2890 0.00000
106 0.3469 0.00000
107 0.4076 0.00000
108 0.4254 0.00000
109 0.4804 0.00000
110 0.5025 0.00000
111 0.5309 0.00000
112 0.5732 0.00000
113 0.6174 0.00000
114 0.6661 0.00000
115 0.7071 0.00000
116 0.7198 0.00000
117 0.7457 0.00000
118 0.7744 0.00000
119 0.8211 0.00000
120 0.8459 0.00000
121 0.8590 0.00000
122 0.8847 0.00000
123 0.9114 0.00000
124 0.9298 0.00000
125 0.9911 0.00000
126 1.0213 0.00000
127 1.0585 0.00000
128 1.0707 0.00000
129 1.0922 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.268 -3.081 0.022 -0.196 -0.113 0.003 -0.030 -0.018
-3.081 1.332 -0.016 0.158 0.083 -0.002 0.017 0.010
0.022 -0.016 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.196 0.158 -0.005 1.600 -0.006 0.005 0.128 0.002
-0.113 0.083 0.003 -0.006 1.595 -0.006 0.002 0.128
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3074.84785 5676.08671 6527.67762 1121.64212 1081.94065 -956.93653
Hartree 5140.49364 7704.41347 8768.79274 897.40010 918.59274 -913.46224
E(xc) -724.21773 -723.71769 -724.27666 0.65874 0.41030 0.01577
Local -10195.67541-15343.41294-17301.20733 -1976.57862 -1987.12216 1883.02186
n-local -63.40773 -63.65171 -66.19884 0.51743 0.42468 1.06676
augment 10.01825 9.32688 11.86611 -2.15731 -0.59154 -0.51226
Kinetic 2734.87679 2718.59718 2759.04469 -42.85156 -13.86707 -12.84806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3015847 -9.5953528 -11.5389177 -1.3690930 -0.2123985 0.3452827
in kB -1.8338850 -1.7081619 -2.0541547 -0.2437255 -0.0378111 0.0614671
external PRESSURE = -1.8654005 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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0.157E+02 0.307E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.319E+01 0.835E+00 0.764E+01 -.200E-04 0.785E-05 -.725E-05
-.577E+02 0.212E+02 -.400E+02 0.590E+02 -.224E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.822E-05 -.234E-05 -.792E-05
-.702E+02 0.170E+01 0.335E+02 0.721E+02 -.172E+01 -.358E+02 -.197E+01 0.110E-01 0.236E+01 -.109E-04 0.108E-04 0.430E-05
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.546E+02 0.267E+02 0.169E+01 -.255E+01 -.262E+00 -.134E-04 -.867E-05 -.187E-04
0.825E+00 0.136E+02 -.523E+02 -.188E+01 -.159E+02 0.542E+02 0.104E+01 0.220E+01 -.195E+01 -.139E-04 0.254E-05 -.175E-04
0.250E+02 -.360E+02 0.153E+01 -.280E+02 0.360E+02 -.130E+01 0.298E+01 0.560E-02 -.233E+00 -.310E-05 0.775E-05 -.879E-05
-.230E+02 -.649E+02 0.770E+00 0.240E+02 0.678E+02 -.243E+00 -.102E+01 -.285E+01 -.534E+00 -.204E-04 -.164E-04 -.931E-05
0.186E+02 0.321E+02 0.666E+02 -.222E+02 -.374E+02 -.699E+02 0.353E+01 0.535E+01 0.327E+01 0.907E-05 0.448E-04 0.191E-04
-.895E+02 -.254E+02 0.536E+02 0.960E+02 0.260E+02 -.562E+02 -.663E+01 -.607E+00 0.263E+01 -.650E-04 -.465E-05 0.244E-04
-.787E+02 0.417E+02 -.378E+02 0.832E+02 -.470E+02 0.398E+02 -.449E+01 0.526E+01 -.198E+01 -.210E-04 -.841E-05 -.252E-04
-.676E+02 -.730E+02 0.140E+02 0.712E+02 0.786E+02 -.168E+02 -.357E+01 -.559E+01 0.282E+01 -.256E-04 -.159E-04 -.204E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.211E+02 0.929E+02 0.156E-12 0.256E-12 0.103E-12 0.427E+02 -.211E+02 -.928E+02 0.473E-03 0.308E-03 0.713E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75376 10.71320 6.34510 0.001176 0.031788 -0.000560
11.13515 8.53136 8.54143 -0.004907 -0.003900 -0.001299
13.86571 10.44326 6.17957 -0.038164 0.027517 -0.033200
17.50375 6.94227 4.63257 0.021629 -0.029305 0.003886
15.60795 7.74085 6.94872 0.016333 -0.037713 0.107073
15.19649 4.94847 4.00960 -0.005267 -0.003801 0.000131
10.18479 10.05009 8.01139 -0.000327 0.006486 -0.006994
12.39656 11.57965 6.27533 0.012577 0.065669 -0.013529
7.02808 9.72206 8.35021 0.021684 0.002782 -0.010364
5.35868 8.06251 10.20047 0.003948 0.003818 0.005064
6.90663 6.74874 7.86226 -0.003494 -0.003468 0.001816
17.37762 7.59927 6.39178 -0.048648 -0.022473 0.071378
17.02301 5.16087 4.36359 0.011625 -0.001512 -0.014485
19.34822 10.00790 6.89449 0.027158 0.040887 -0.018538
19.07908 12.18605 8.95583 0.083292 0.022149 -0.033670
18.16563 12.70487 6.11488 -0.014047 0.026041 0.046880
10.28446 11.25481 9.13978 0.019262 0.021653 0.004829
8.59878 9.60803 7.89121 -0.013389 -0.002327 0.005067
12.45759 12.44785 7.71449 -0.032862 0.047526 -0.053659
12.41055 12.59273 4.95382 -0.015728 0.063180 0.023713
18.24001 6.62488 7.41191 0.120358 0.001964 -0.028592
18.03588 9.11272 6.46276 -0.018464 -0.067269 0.007431
17.47723 4.38718 5.77821 -0.005783 0.019462 0.002956
17.91527 4.42357 3.16456 0.010463 0.009117 0.028980
6.43912 8.14881 8.82221 -0.003497 -0.003982 -0.002881
6.94339 6.99353 6.15761 0.014998 0.000580 0.000591
3.93262 9.02801 10.09319 0.004734 0.008177 0.010991
18.88168 11.63028 7.29748 0.003740 0.003346 0.039911
18.49976 12.31651 4.47168 0.082201 -0.023096 -0.085828
20.66496 12.58416 9.50304 -0.138107 -0.038275 0.007641
10.74505 9.90422 5.59478 0.008256 0.013913 -0.004525
10.00412 11.45286 6.01425 -0.065580 -0.001924 -0.008237
10.99731 11.89930 8.94319 -0.020085 -0.018954 0.006320
11.03504 7.71119 7.81440 -0.000191 -0.003458 -0.002037
10.75518 8.16995 9.50907 0.000105 0.001635 -0.000733
12.20621 8.75092 8.66557 0.009309 0.000017 -0.000396
14.83280 10.96838 6.17823 -0.004188 0.077008 -0.014894
13.82103 9.81498 5.27580 -0.029746 0.046312 -0.000179
13.87048 9.77487 7.04811 -0.041627 0.002029 0.051815
13.21993 13.03031 7.86206 -0.016579 0.005688 0.008698
13.27310 12.75046 4.53629 -0.060818 0.016676 0.013243
6.85593 10.63633 9.51955 0.001856 0.001173 -0.001457
6.26386 10.25475 7.18410 0.003852 -0.001997 -0.000126
4.97281 6.62849 10.32278 0.002680 -0.003028 0.004594
6.05043 8.55030 11.42861 0.000279 0.001999 -0.004560
8.28460 6.31524 8.23584 -0.001360 0.000143 -0.002333
5.91276 5.68068 8.16753 -0.001067 0.000411 0.000635
7.73603 7.47604 5.73983 -0.009096 -0.005363 0.003966
6.08926 7.20998 5.64903 -0.010890 0.002739 -0.005414
3.92755 9.98061 10.44832 0.001961 -0.006885 -0.003600
3.25328 8.90955 9.34602 -0.002933 -0.002717 -0.003999
16.91974 7.57811 3.94479 0.004427 0.008912 0.027365
18.56214 7.04516 4.33801 0.037145 -0.007099 -0.039779
18.17397 5.68488 7.14732 0.037950 -0.076025 0.015639
15.05807 8.38318 6.25688 -0.030884 -0.025768 -0.064527
15.55190 8.20569 7.94959 0.017809 -0.114244 -0.110818
15.08761 6.77157 6.98450 0.108009 -0.040461 0.056660
14.91757 3.88581 3.94100 0.006604 0.001192 -0.000201
14.91743 5.43092 3.05931 -0.006184 0.000315 -0.000848
14.58462 5.40505 4.80225 0.002271 -0.000984 -0.000256
17.56384 3.42127 5.74414 0.006422 -0.018137 -0.003764
17.51845 4.34044 2.28492 -0.013012 -0.003285 -0.029511
20.01020 9.43533 8.10351 -0.000991 -0.006947 0.007544
20.30006 10.00295 5.74358 -0.010655 -0.007338 0.010528
18.25336 13.42578 9.05164 -0.011425 0.019600 -0.003431
18.58808 11.12599 9.87658 -0.010055 -0.031647 0.023153
16.67251 12.69008 6.22712 0.000090 0.004017 0.001224
18.67579 14.08322 6.38268 -0.009032 -0.023387 -0.007044
18.00782 11.55108 4.01721 -0.021946 -0.002741 -0.003771
19.44786 12.39113 4.10493 -0.058897 0.000610 0.033120
21.30319 11.83781 9.76656 0.031763 -0.013079 0.004900
21.17158 13.36318 9.09221 0.043957 0.046060 -0.017702
-----------------------------------------------------------------------------------
total drift: -0.005495 -0.030987 0.040617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4043319873 eV
energy without entropy= -383.4442645035 energy(sigma->0) = -383.41764283
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.674 1.512 0.017 2.203
4 0.672 1.492 0.013 2.178
5 0.673 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.673 0.964 0.319 1.955
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.963 0.336 1.967
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.245 2.947 0.011 4.203
22 1.236 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.237 0.014 3.214
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 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.166
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 309.373
User time (sec): 304.966
System time (sec): 4.407
Elapsed time (sec): 309.436
Maximum memory used (kb): 2929576.
Average memory used (kb): N/A
Minor page faults: 238216
Major page faults: 0
Voluntary context switches: 3554