iterations/neb0_image08_iter32_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 04:50:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.222 0.526 0.337- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.274 0.395 0.288- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.144 0.454 0.238- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.642 0.476- 52 1.10 53 1.11 12 1.85 13 1.86
5 0.549 0.584 0.492- 57 1.09 55 1.11 56 1.11 12 1.85
6 0.589 0.777 0.476- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.275 0.489 0.295- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.367 0.538 0.370- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.452 0.471 0.362- 45 1.49 44 1.51 25 1.73 27 1.75
11 0.381 0.420 0.496- 47 1.50 46 1.50 26 1.72 25 1.76
12 0.603 0.578 0.433- 22 1.65 21 1.66 5 1.85 4 1.85
13 0.637 0.728 0.430- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.630 0.423 0.425- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.564 0.322 0.354- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.559 0.368 0.549- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.288 0.521 0.197- 33 0.98 7 1.65
18 0.315 0.510 0.366- 9 1.65 7 1.65
19 0.200 0.560 0.162- 40 0.97 8 1.68
20 0.140 0.595 0.283- 41 0.97 8 1.67
21 0.595 0.586 0.324- 54 0.98 12 1.66
22 0.621 0.501 0.452- 14 1.64 12 1.65
23 0.632 0.716 0.320- 61 0.97 13 1.68
24 0.684 0.770 0.446- 62 0.97 13 1.66
25 0.400 0.473 0.411- 10 1.73 9 1.75 11 1.76
26 0.352 0.458 0.582- 49 1.02 48 1.02 11 1.72
27 0.465 0.557 0.357- 51 1.02 50 1.04 10 1.75
28 0.584 0.371 0.443- 14 1.74 15 1.75 16 1.76
29 0.595 0.387 0.636- 70 1.02 69 1.02 16 1.72
30 0.599 0.259 0.316- 71 1.02 72 1.02 15 1.73
31 0.210 0.497 0.395- 1 1.10
32 0.230 0.576 0.361- 1 1.11
33 0.263 0.542 0.166- 17 0.98
34 0.269 0.372 0.354- 2 1.10
35 0.305 0.376 0.261- 2 1.10
36 0.247 0.378 0.243- 2 1.10
37 0.117 0.461 0.188- 3 1.10
38 0.128 0.437 0.300- 3 1.10
39 0.166 0.415 0.215- 3 1.10
40 0.181 0.583 0.118- 19 0.97
41 0.111 0.583 0.309- 20 0.97
42 0.383 0.558 0.281- 9 1.49
43 0.366 0.597 0.432- 9 1.50
44 0.480 0.426 0.420- 10 1.51
45 0.457 0.448 0.269- 10 1.49
46 0.349 0.370 0.456- 11 1.50
47 0.421 0.386 0.535- 11 1.50
48 0.321 0.475 0.570- 26 1.02
49 0.368 0.489 0.625- 26 1.02
50 0.496 0.566 0.325- 27 1.04
51 0.464 0.579 0.418- 27 1.02
52 0.635 0.642 0.548- 4 1.10
53 0.677 0.624 0.465- 4 1.11
54 0.608 0.626 0.297- 21 0.98
55 0.549 0.579 0.566- 5 1.11
56 0.535 0.538 0.462- 5 1.11
57 0.531 0.629 0.472- 5 1.09
58 0.588 0.828 0.446- 6 1.10
59 0.591 0.783 0.548- 6 1.10
60 0.556 0.753 0.460- 6 1.10
61 0.640 0.753 0.282- 23 0.97
62 0.684 0.804 0.492- 24 0.97
63 0.641 0.418 0.327- 14 1.50
64 0.669 0.403 0.479- 14 1.49
65 0.523 0.290 0.387- 15 1.49
66 0.556 0.365 0.274- 15 1.50
67 0.522 0.418 0.557- 16 1.49
68 0.542 0.299 0.561- 16 1.49
69 0.601 0.435 0.651- 29 1.02
70 0.622 0.358 0.649- 29 1.02
71 0.624 0.271 0.272- 30 1.02
72 0.609 0.222 0.357- 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)
0.221729820 0.525653080 0.336773540
0.273740540 0.395388260 0.288142500
0.143563680 0.454477670 0.238056670
0.642845790 0.641807580 0.476007950
0.549409500 0.584066440 0.492163930
0.588590460 0.777074480 0.475573280
0.275484210 0.488572830 0.294832100
0.175118900 0.534170240 0.255859340
0.366512510 0.537914820 0.370427150
0.452448640 0.471468510 0.362385950
0.380891890 0.420116390 0.496362380
0.603287000 0.578189170 0.433258210
0.636896070 0.727789580 0.430482640
0.629594990 0.423201830 0.424571980
0.564439910 0.322082370 0.354171840
0.559310900 0.368037850 0.549314610
0.288171870 0.521308240 0.196860170
0.314887240 0.509745910 0.366422580
0.199599780 0.560419300 0.161676820
0.139690250 0.595053470 0.283130980
0.595193060 0.585687250 0.324113380
0.620592730 0.501388020 0.451884490
0.632125230 0.715953610 0.320337310
0.684143870 0.769652250 0.445863880
0.400190670 0.473275740 0.411077850
0.352158350 0.458276500 0.581821460
0.465274490 0.556817110 0.356930270
0.583890730 0.371411920 0.442536070
0.594903900 0.386741980 0.635605100
0.599154600 0.259448060 0.316231650
0.210159760 0.497069220 0.395303170
0.229707370 0.576476310 0.360879170
0.262789840 0.541856860 0.166317290
0.268532230 0.372333120 0.353900090
0.305433850 0.376317250 0.261358470
0.246961970 0.378434010 0.243373880
0.117028910 0.460725020 0.188057110
0.127986200 0.436831750 0.300288560
0.165870840 0.414512070 0.214520010
0.180989790 0.583121870 0.118443410
0.111352790 0.582586830 0.309026750
0.382796560 0.557593160 0.280500540
0.366206670 0.596767920 0.432351990
0.480040160 0.425884160 0.420340210
0.456769140 0.448405890 0.268549100
0.349473030 0.370321330 0.455933900
0.421051080 0.386456690 0.534764640
0.320593570 0.475239060 0.570191160
0.368204240 0.489190300 0.625303850
0.495597940 0.565683040 0.324922120
0.464043990 0.579193740 0.418271790
0.635411540 0.641776980 0.548100290
0.677280080 0.624039590 0.464632880
0.607761110 0.626107100 0.297283380
0.549307460 0.578815280 0.565591040
0.534687430 0.538458750 0.461740440
0.530864700 0.628633150 0.472206570
0.587801330 0.827541400 0.446156170
0.590594010 0.782809410 0.548466770
0.556431590 0.753148420 0.460404440
0.639706600 0.753404110 0.282035390
0.684150340 0.804010890 0.491529700
0.640806700 0.418454450 0.327216660
0.668747560 0.402978260 0.479374210
0.522562610 0.290191180 0.386974750
0.556145380 0.365304730 0.274425600
0.522498890 0.417530350 0.557417030
0.542016300 0.298504560 0.560730180
0.600924880 0.435485920 0.651046770
0.621848740 0.357719100 0.649465890
0.623877370 0.270595850 0.272244220
0.608821710 0.221603330 0.357292430
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)
0.22172982 0.52565308 0.33677354
0.27374054 0.39538826 0.28814250
0.14356368 0.45447767 0.23805667
0.64284579 0.64180758 0.47600795
0.54940950 0.58406644 0.49216393
0.58859046 0.77707448 0.47557328
0.27548421 0.48857283 0.29483210
0.17511890 0.53417024 0.25585934
0.36651251 0.53791482 0.37042715
0.45244864 0.47146851 0.36238595
0.38089189 0.42011639 0.49636238
0.60328700 0.57818917 0.43325821
0.63689607 0.72778958 0.43048264
0.62959499 0.42320183 0.42457198
0.56443991 0.32208237 0.35417184
0.55931090 0.36803785 0.54931461
0.28817187 0.52130824 0.19686017
0.31488724 0.50974591 0.36642258
0.19959978 0.56041930 0.16167682
0.13969025 0.59505347 0.28313098
0.59519306 0.58568725 0.32411338
0.62059273 0.50138802 0.45188449
0.63212523 0.71595361 0.32033731
0.68414387 0.76965225 0.44586388
0.40019067 0.47327574 0.41107785
0.35215835 0.45827650 0.58182146
0.46527449 0.55681711 0.35693027
0.58389073 0.37141192 0.44253607
0.59490390 0.38674198 0.63560510
0.59915460 0.25944806 0.31623165
0.21015976 0.49706922 0.39530317
0.22970737 0.57647631 0.36087917
0.26278984 0.54185686 0.16631729
0.26853223 0.37233312 0.35390009
0.30543385 0.37631725 0.26135847
0.24696197 0.37843401 0.24337388
0.11702891 0.46072502 0.18805711
0.12798620 0.43683175 0.30028856
0.16587084 0.41451207 0.21452001
0.18098979 0.58312187 0.11844341
0.11135279 0.58258683 0.30902675
0.38279656 0.55759316 0.28050054
0.36620667 0.59676792 0.43235199
0.48004016 0.42588416 0.42034021
0.45676914 0.44840589 0.26854910
0.34947303 0.37032133 0.45593390
0.42105108 0.38645669 0.53476464
0.32059357 0.47523906 0.57019116
0.36820424 0.48919030 0.62530385
0.49559794 0.56568304 0.32492212
0.46404399 0.57919374 0.41827179
0.63541154 0.64177698 0.54810029
0.67728008 0.62403959 0.46463288
0.60776111 0.62610710 0.29728338
0.54930746 0.57881528 0.56559104
0.53468743 0.53845875 0.46174044
0.53086470 0.62863315 0.47220657
0.58780133 0.82754140 0.44615617
0.59059401 0.78280941 0.54846677
0.55643159 0.75314842 0.46040444
0.63970660 0.75340411 0.28203539
0.68415034 0.80401089 0.49152970
0.64080670 0.41845445 0.32721666
0.66874756 0.40297826 0.47937421
0.52256261 0.29019118 0.38697475
0.55614538 0.36530473 0.27442560
0.52249889 0.41753035 0.55741703
0.54201630 0.29850456 0.56073018
0.60092488 0.43548592 0.65104677
0.62184874 0.35771910 0.64946589
0.62387737 0.27059585 0.27224422
0.60882171 0.22160333 0.35729243
position of ions in cartesian coordinates (Angst):
6.65189460 10.51306160 5.05160310
8.21221620 7.90776520 4.32213750
4.30691040 9.08955340 3.57085005
19.28537370 12.83615160 7.14011925
16.48228500 11.68132880 7.38245895
17.65771380 15.54148960 7.13359920
8.26452630 9.77145660 4.42248150
5.25356700 10.68340480 3.83789010
10.99537530 10.75829640 5.55640725
13.57345920 9.42937020 5.43578925
11.42675670 8.40232780 7.44543570
18.09861000 11.56378340 6.49887315
19.10688210 14.55579160 6.45723960
18.88784970 8.46403660 6.36857970
16.93319730 6.44164740 5.31257760
16.77932700 7.36075700 8.23971915
8.64515610 10.42616480 2.95290255
9.44661720 10.19491820 5.49633870
5.98799340 11.20838600 2.42515230
4.19070750 11.90106940 4.24696470
17.85579180 11.71374500 4.86170070
18.61778190 10.02776040 6.77826735
18.96375690 14.31907220 4.80505965
20.52431610 15.39304500 6.68795820
12.00572010 9.46551480 6.16616775
10.56475050 9.16553000 8.72732190
13.95823470 11.13634220 5.35395405
17.51672190 7.42823840 6.63804105
17.84711700 7.73483960 9.53407650
17.97463800 5.18896120 4.74347475
6.30479280 9.94138440 5.92954755
6.89122110 11.52952620 5.41318755
7.88369520 10.83713720 2.49475935
8.05596690 7.44666240 5.30850135
9.16301550 7.52634500 3.92037705
7.40885910 7.56868020 3.65060820
3.51086730 9.21450040 2.82085665
3.83958600 8.73663500 4.50432840
4.97612520 8.29024140 3.21780015
5.42969370 11.66243740 1.77665115
3.34058370 11.65173660 4.63540125
11.48389680 11.15186320 4.20750810
10.98620010 11.93535840 6.48527985
14.40120480 8.51768320 6.30510315
13.70307420 8.96811780 4.02823650
10.48419090 7.40642660 6.83900850
12.63153240 7.72913380 8.02146960
9.61780710 9.50478120 8.55286740
11.04612720 9.78380600 9.37955775
14.86793820 11.31366080 4.87383180
13.92131970 11.58387480 6.27407685
19.06234620 12.83553960 8.22150435
20.31840240 12.48079180 6.96949320
18.23283330 12.52214200 4.45925070
16.47922380 11.57630560 8.48386560
16.04062290 10.76917500 6.92610660
15.92594100 12.57266300 7.08309855
17.63403990 16.55082800 6.69234255
17.71782030 15.65618820 8.22700155
16.69294770 15.06296840 6.90606660
19.19119800 15.06808220 4.23053085
20.52451020 16.08021780 7.37294550
19.22420100 8.36908900 4.90824990
20.06242680 8.05956520 7.19061315
15.67687830 5.80382360 5.80462125
16.68436140 7.30609460 4.11638400
15.67496670 8.35060700 8.36125545
16.26048900 5.97009120 8.41095270
18.02774640 8.70971840 9.76570155
18.65546220 7.15438200 9.74198835
18.71632110 5.41191700 4.08366330
18.26465130 4.43206660 5.35938645
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2389
Maximum index for augmentation-charges 1430 (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) : 0.1449032E+04 (-0.4423897E+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 = 15297.21373000
-Hartree energ DENC = -20814.49428351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28542948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00404406
eigenvalues EBANDS = -1103.82719808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.03167413 eV
energy without entropy = 1449.02763007 energy(sigma->0) = 1449.03032611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216265E+04 (-0.1140793E+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 = 15297.21373000
-Hartree energ DENC = -20814.49428351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28542948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04963013
eigenvalues EBANDS = -2320.13780429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.76665400 eV
energy without entropy = 232.71702387 energy(sigma->0) = 232.75011062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5954738E+03 (-0.5918752E+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 = 15297.21373000
-Hartree energ DENC = -20814.49428351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28542948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02892092
eigenvalues EBANDS = -2915.59084737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.70709830 eV
energy without entropy = -362.73601922 energy(sigma->0) = -362.71673860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6994467E+02 (-0.6968637E+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 = 15297.21373000
-Hartree energ DENC = -20814.49428351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28542948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03290258
eigenvalues EBANDS = -2985.53949608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.65176534 eV
energy without entropy = -432.68466793 energy(sigma->0) = -432.66273287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1588719E+01 (-0.1585362E+01)
number of electron 183.9999965 magnetization
augmentation part 8.2731131 magnetization
Broyden mixing:
rms(total) = 0.42586E+01 rms(broyden)= 0.42562E+01
rms(prec ) = 0.44181E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -20814.49428351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.28542948
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03345625
eigenvalues EBANDS = -2987.12876854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.24048414 eV
energy without entropy = -434.27394039 energy(sigma->0) = -434.25163622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4564665E+02 (-0.1483023E+02)
number of electron 183.9999968 magnetization
augmentation part 6.3727875 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21170E+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 = 15297.21373000
-Hartree energ DENC = -21242.02051066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.46949258
PAW double counting = 10128.35640175 -9982.85724012
entropy T*S EENTRO = 0.03986414
eigenvalues EBANDS = -2534.03728146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.59383818 eV
energy without entropy = -388.63370231 energy(sigma->0) = -388.60712622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3411406E+01 (-0.1298046E+01)
number of electron 183.9999968 magnetization
augmentation part 6.0906246 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2865 1.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21383.78791699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54284582
PAW double counting = 15019.34839123 -14874.55682091
entropy T*S EENTRO = 0.02371902
eigenvalues EBANDS = -2396.20808614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.18243237 eV
energy without entropy = -385.20615139 energy(sigma->0) = -385.19033871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1464328E+01 (-0.1993067E+00)
number of electron 183.9999967 magnetization
augmentation part 6.1791097 magnetization
Broyden mixing:
rms(total) = 0.43310E+00 rms(broyden)= 0.43304E+00
rms(prec ) = 0.45290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4607
2.2475 1.0673 1.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21458.55041205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54035267
PAW double counting = 17264.03424689 -17119.46294405
entropy T*S EENTRO = 0.04795683
eigenvalues EBANDS = -2323.78274012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71810424 eV
energy without entropy = -383.76606106 energy(sigma->0) = -383.73408985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5395669E+00 (-0.9997155E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1602727 magnetization
Broyden mixing:
rms(total) = 0.10785E+00 rms(broyden)= 0.10772E+00
rms(prec ) = 0.12781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
2.3216 1.0620 1.0620 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21540.89724334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53739776
PAW double counting = 18910.46443097 -18766.18036300
entropy T*S EENTRO = 0.03589255
eigenvalues EBANDS = -2244.59408788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17853734 eV
energy without entropy = -383.21442989 energy(sigma->0) = -383.19050153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7434864E-01 (-0.1206558E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1475645 magnetization
Broyden mixing:
rms(total) = 0.95043E-01 rms(broyden)= 0.94994E-01
rms(prec ) = 0.11198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
2.2847 1.2005 0.9487 0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21562.29279104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18924047
PAW double counting = 19035.50971478 -18891.21559915
entropy T*S EENTRO = 0.05270416
eigenvalues EBANDS = -2223.80289351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10418870 eV
energy without entropy = -383.15689286 energy(sigma->0) = -383.12175676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2163123E-01 (-0.9390456E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1415916 magnetization
Broyden mixing:
rms(total) = 0.10611E+00 rms(broyden)= 0.10587E+00
rms(prec ) = 0.12228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.1738 1.6457 1.0590 1.0590 0.6600 0.6600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21575.32289345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38662910
PAW double counting = 19025.49855432 -18881.14848027
entropy T*S EENTRO = 0.04981079
eigenvalues EBANDS = -2211.00161355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08255747 eV
energy without entropy = -383.13236826 energy(sigma->0) = -383.09916107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3449787E-01 (-0.7818217E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1431651 magnetization
Broyden mixing:
rms(total) = 0.43775E-01 rms(broyden)= 0.43545E-01
rms(prec ) = 0.58583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
2.2198 2.2198 1.1125 1.1125 0.8479 0.5698 0.5698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21587.97509968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59244823
PAW double counting = 19009.41184897 -18865.02325777
entropy T*S EENTRO = 0.05127317
eigenvalues EBANDS = -2198.56070812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04805960 eV
energy without entropy = -383.09933278 energy(sigma->0) = -383.06515066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8566151E-02 (-0.2779750E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1393224 magnetization
Broyden mixing:
rms(total) = 0.70585E-01 rms(broyden)= 0.70464E-01
rms(prec ) = 0.82197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
2.5885 2.5885 1.1103 1.1103 0.9460 0.7169 0.7169 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21604.26695622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86347139
PAW double counting = 19006.01008524 -18861.58276983
entropy T*S EENTRO = 0.05282629
eigenvalues EBANDS = -2182.57158591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03949345 eV
energy without entropy = -383.09231974 energy(sigma->0) = -383.05710222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1213757E-01 (-0.4145796E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1389580 magnetization
Broyden mixing:
rms(total) = 0.26806E-01 rms(broyden)= 0.26698E-01
rms(prec ) = 0.34665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
2.6672 2.6672 1.1062 1.1062 0.9198 0.7388 0.7388 0.5366 0.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21620.30467424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11289842
PAW double counting = 18998.85508382 -18854.40113368
entropy T*S EENTRO = 0.05199551
eigenvalues EBANDS = -2166.79696129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02735588 eV
energy without entropy = -383.07935139 energy(sigma->0) = -383.04468772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4929065E-02 (-0.7576176E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1368567 magnetization
Broyden mixing:
rms(total) = 0.23694E-01 rms(broyden)= 0.23659E-01
rms(prec ) = 0.30779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
3.1271 2.5468 1.1885 1.1885 1.0209 0.7576 0.7576 0.7750 0.5326 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21626.28790940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16967141
PAW double counting = 18982.91375319 -18838.45331717
entropy T*S EENTRO = 0.05067210
eigenvalues EBANDS = -2160.88059067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03228495 eV
energy without entropy = -383.08295705 energy(sigma->0) = -383.04917565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7025128E-02 (-0.2746091E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1366803 magnetization
Broyden mixing:
rms(total) = 0.15919E-01 rms(broyden)= 0.15907E-01
rms(prec ) = 0.21017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2653
3.4031 2.5221 1.3801 1.3801 1.0502 1.0502 0.7262 0.7262 0.7037 0.5765
0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21635.98538077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25926346
PAW double counting = 18963.86908540 -18819.39905735
entropy T*S EENTRO = 0.05082827
eigenvalues EBANDS = -2151.28948467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03931008 eV
energy without entropy = -383.09013835 energy(sigma->0) = -383.05625283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1038174E-01 (-0.4696941E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1368346 magnetization
Broyden mixing:
rms(total) = 0.16792E-01 rms(broyden)= 0.16725E-01
rms(prec ) = 0.20217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
4.2880 2.4750 2.1126 1.1462 1.1462 0.9725 0.9183 0.9183 0.6517 0.6517
0.4819 0.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21643.79635698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31906010
PAW double counting = 18955.67238030 -18811.20064580
entropy T*S EENTRO = 0.05306945
eigenvalues EBANDS = -2143.55263449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04969182 eV
energy without entropy = -383.10276128 energy(sigma->0) = -383.06738164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7471616E-02 (-0.2402092E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1364907 magnetization
Broyden mixing:
rms(total) = 0.10478E-01 rms(broyden)= 0.10467E-01
rms(prec ) = 0.12184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
4.9062 2.4250 2.4250 1.2425 1.0770 1.0770 0.9571 0.9571 0.6492 0.6492
0.6527 0.4012 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21650.37545769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35834109
PAW double counting = 18946.27322512 -18801.79715861
entropy T*S EENTRO = 0.05179444
eigenvalues EBANDS = -2137.02334338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05716344 eV
energy without entropy = -383.10895787 energy(sigma->0) = -383.07442825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7133415E-02 (-0.9417803E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1368641 magnetization
Broyden mixing:
rms(total) = 0.62805E-02 rms(broyden)= 0.62751E-02
rms(prec ) = 0.74901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
5.5806 2.5020 2.5020 1.3638 1.3638 0.9991 0.9991 0.9691 0.7648 0.7648
0.6628 0.6628 0.4034 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21653.09555075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36307485
PAW double counting = 18948.05600347 -18803.57866357
entropy T*S EENTRO = 0.05193306
eigenvalues EBANDS = -2134.31652951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06429685 eV
energy without entropy = -383.11622992 energy(sigma->0) = -383.08160787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6901471E-02 (-0.3964256E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1364324 magnetization
Broyden mixing:
rms(total) = 0.28591E-02 rms(broyden)= 0.28503E-02
rms(prec ) = 0.37985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
6.3289 2.9810 2.4157 1.6461 1.6461 1.1819 1.0203 1.0203 0.7671 0.7713
0.7713 0.6563 0.6563 0.4030 0.4843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21654.82939474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36257358
PAW double counting = 18954.16075483 -18809.68295420
entropy T*S EENTRO = 0.05180116
eigenvalues EBANDS = -2132.58941453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07119832 eV
energy without entropy = -383.12299949 energy(sigma->0) = -383.08846538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5961183E-02 (-0.3024072E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1363725 magnetization
Broyden mixing:
rms(total) = 0.19862E-02 rms(broyden)= 0.19816E-02
rms(prec ) = 0.25261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
6.8905 3.1317 2.2574 1.8221 1.8221 1.3074 1.0551 1.0551 0.6562 0.6562
0.9524 0.7865 0.7865 0.7528 0.4848 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21655.86268775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35280127
PAW double counting = 18959.25721248 -18814.77905829
entropy T*S EENTRO = 0.05175304
eigenvalues EBANDS = -2131.55261585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07715951 eV
energy without entropy = -383.12891255 energy(sigma->0) = -383.09441052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3114018E-02 (-0.1506406E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1363092 magnetization
Broyden mixing:
rms(total) = 0.24667E-02 rms(broyden)= 0.24642E-02
rms(prec ) = 0.28319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
7.3265 3.9164 2.3932 2.3932 1.5442 1.1030 1.1030 1.1519 1.0600 1.0600
0.6560 0.6560 0.8315 0.7814 0.7814 0.4844 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.25492062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34747792
PAW double counting = 18960.18294203 -18815.70433662
entropy T*S EENTRO = 0.05166845
eigenvalues EBANDS = -2131.15854028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08027352 eV
energy without entropy = -383.13194198 energy(sigma->0) = -383.09749634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2435567E-02 (-0.1827339E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1362978 magnetization
Broyden mixing:
rms(total) = 0.13520E-02 rms(broyden)= 0.13418E-02
rms(prec ) = 0.16112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
7.5014 4.0906 2.3640 2.3640 1.5203 1.5203 1.1559 1.1559 1.0748 1.0748
0.6546 0.6546 0.7865 0.7865 0.7421 0.7421 0.4841 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.49296092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34293610
PAW double counting = 18961.38230619 -18816.90435871
entropy T*S EENTRO = 0.05188316
eigenvalues EBANDS = -2130.91795049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08270909 eV
energy without entropy = -383.13459225 energy(sigma->0) = -383.10000348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5302049E-03 (-0.2033697E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1362577 magnetization
Broyden mixing:
rms(total) = 0.12505E-02 rms(broyden)= 0.12499E-02
rms(prec ) = 0.14515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6840
7.9385 4.5255 2.5418 2.5418 1.9099 1.9099 1.0272 1.0272 1.0757 1.0757
1.0819 0.6550 0.6550 0.7934 0.7934 0.7783 0.7783 0.4843 0.4030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.57321200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34296956
PAW double counting = 18960.73711318 -18816.25926610
entropy T*S EENTRO = 0.05184605
eigenvalues EBANDS = -2130.83812558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08323930 eV
energy without entropy = -383.13508535 energy(sigma->0) = -383.10052131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6034026E-03 (-0.3576843E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1362418 magnetization
Broyden mixing:
rms(total) = 0.52474E-03 rms(broyden)= 0.51704E-03
rms(prec ) = 0.61948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
8.2324 4.8624 2.5956 2.5956 1.9706 1.9706 1.1095 1.1095 1.0952 1.0952
0.6548 0.6548 1.0172 0.8111 0.8111 0.8193 0.8193 0.7914 0.4030 0.4843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.62107809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34177206
PAW double counting = 18959.71941865 -18815.24134478
entropy T*S EENTRO = 0.05173640
eigenvalues EBANDS = -2130.78978253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08384270 eV
energy without entropy = -383.13557910 energy(sigma->0) = -383.10108817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2119070E-03 (-0.6396776E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1362625 magnetization
Broyden mixing:
rms(total) = 0.44588E-03 rms(broyden)= 0.44548E-03
rms(prec ) = 0.52053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
8.2870 4.9565 2.6337 2.6337 1.9148 1.9148 1.2214 1.2214 0.9538 0.9538
1.0585 1.0585 1.0400 0.6551 0.6551 0.8038 0.8038 0.4030 0.4843 0.7541
0.7541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.64625287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34175175
PAW double counting = 18959.54970038 -18815.07158612
entropy T*S EENTRO = 0.05173301
eigenvalues EBANDS = -2130.76483635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08405461 eV
energy without entropy = -383.13578762 energy(sigma->0) = -383.10129894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1015529E-03 (-0.2466439E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1362585 magnetization
Broyden mixing:
rms(total) = 0.41169E-03 rms(broyden)= 0.41166E-03
rms(prec ) = 0.47784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7625
8.5107 5.6912 3.2745 2.5232 2.0694 1.9424 1.9424 1.0966 1.0966 1.2208
1.0835 1.0835 0.6549 0.6549 0.9371 0.9371 0.8058 0.8058 0.7788 0.7788
0.4030 0.4843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.65626732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34172064
PAW double counting = 18959.52634328 -18815.04822912
entropy T*S EENTRO = 0.05173337
eigenvalues EBANDS = -2130.75489259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08415616 eV
energy without entropy = -383.13588952 energy(sigma->0) = -383.10140061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1405461E-03 (-0.6368368E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1362565 magnetization
Broyden mixing:
rms(total) = 0.23636E-03 rms(broyden)= 0.23408E-03
rms(prec ) = 0.26772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7504
8.6011 5.9602 3.2977 2.4091 2.4091 1.8700 1.8700 1.1965 1.1965 1.1433
1.0117 1.0117 1.0300 1.0300 0.6549 0.6549 0.8067 0.8067 0.8080 0.8080
0.7957 0.4030 0.4843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.67666834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34200977
PAW double counting = 18959.65207218 -18815.17400369
entropy T*S EENTRO = 0.05177651
eigenvalues EBANDS = -2130.73491873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08429670 eV
energy without entropy = -383.13607321 energy(sigma->0) = -383.10155554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1969973E-04 (-0.1509060E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1362445 magnetization
Broyden mixing:
rms(total) = 0.16779E-03 rms(broyden)= 0.16775E-03
rms(prec ) = 0.19093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7669
8.6212 6.1533 3.6214 2.5351 2.3821 2.0356 1.6692 1.4309 1.4309 1.1291
1.1291 1.0969 1.0969 0.6549 0.6549 0.4030 0.4843 0.8034 0.8034 0.9763
0.8675 0.8675 0.7794 0.7794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.68024541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34192897
PAW double counting = 18959.69201713 -18815.21396316
entropy T*S EENTRO = 0.05177166
eigenvalues EBANDS = -2130.73126119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08431640 eV
energy without entropy = -383.13608807 energy(sigma->0) = -383.10157363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3139450E-04 (-0.1559152E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1362529 magnetization
Broyden mixing:
rms(total) = 0.98006E-04 rms(broyden)= 0.97426E-04
rms(prec ) = 0.10815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
8.7177 6.4752 3.9725 2.6074 2.5179 2.1192 1.6128 1.5069 1.5069 1.2423
1.2423 1.0710 1.0710 0.6549 0.6549 0.4030 0.4843 0.8126 0.8126 0.8763
0.8763 0.8349 0.8349 0.8078 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.68429611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34180579
PAW double counting = 18959.64121178 -18815.16312310
entropy T*S EENTRO = 0.05176031
eigenvalues EBANDS = -2130.72714207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08434780 eV
energy without entropy = -383.13610811 energy(sigma->0) = -383.10160124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9669220E-05 (-0.5251329E-07)
number of electron 183.9999967 magnetization
augmentation part 6.1362529 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15297.21373000
-Hartree energ DENC = -21656.68816538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34183018
PAW double counting = 18959.65047109 -18815.17240500
entropy T*S EENTRO = 0.05175776
eigenvalues EBANDS = -2130.72328171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08435747 eV
energy without entropy = -383.13611523 energy(sigma->0) = -383.10161006
--------------------------------------------------------------------------------------------------------
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 -57.5308 2 -57.3872 3 -57.9365 4 -57.6705 5 -57.5469
6 -58.0897 7 -93.0024 8 -93.4777 9 -92.9657 10 -92.7431
11 -92.7701 12 -93.1459 13 -93.6293 14 -93.1391 15 -92.8079
16 -92.7776 17 -79.3235 18 -79.6204 19 -80.3945 20 -80.2066
21 -79.5899 22 -79.8302 23 -80.5266 24 -80.3223 25 -71.9228
26 -72.2255 27 -72.1641 28 -71.9480 29 -72.1723 30 -72.3114
31 -41.6607 32 -41.5603 33 -43.3855 34 -41.1848 35 -41.1430
36 -41.2474 37 -41.7349 38 -41.7676 39 -41.7022 40 -44.7368
41 -44.6747 42 -39.6236 43 -39.7124 44 -39.7031 45 -39.8357
46 -39.6369 47 -39.7678 48 -42.8786 49 -42.9167 50 -42.5541
51 -42.8305 52 -41.8538 53 -41.7132 54 -43.6423 55 -41.4111
56 -41.3611 57 -41.5579 58 -41.8663 59 -41.8906 60 -41.8298
61 -44.8400 62 -44.7511 63 -39.8707 64 -39.8265 65 -39.8187
66 -39.7690 67 -39.7379 68 -39.7800 69 -42.9158 70 -42.9302
71 -43.0211 72 -43.0337
E-fermi : -5.1874 XC(G=0): -1.0209 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0949 2.00000
2 -24.9761 2.00000
3 -24.5543 2.00000
4 -24.4225 2.00000
5 -24.2111 2.00000
6 -24.0087 2.00000
7 -23.6848 2.00000
8 -23.4770 2.00000
9 -20.5145 2.00000
10 -20.5126 2.00000
11 -20.3318 2.00000
12 -20.2807 2.00000
13 -19.5438 2.00000
14 -19.4385 2.00000
15 -17.3669 2.00000
16 -17.1943 2.00000
17 -16.9035 2.00000
18 -16.6639 2.00000
19 -16.4346 2.00000
20 -16.2404 2.00000
21 -13.7420 2.00000
22 -13.5510 2.00000
23 -13.4104 2.00000
24 -13.1552 2.00000
25 -12.7621 2.00000
26 -12.7543 2.00000
27 -12.5760 2.00000
28 -12.4754 2.00000
29 -12.2956 2.00000
30 -12.0473 2.00000
31 -11.7486 2.00000
32 -11.5374 2.00000
33 -11.4209 2.00000
34 -11.3425 2.00000
35 -11.3007 2.00000
36 -11.1923 2.00000
37 -10.5510 2.00000
38 -10.4850 2.00000
39 -10.3432 2.00000
40 -10.1434 2.00000
41 -10.0745 2.00000
42 -9.9136 2.00000
43 -9.8915 2.00000
44 -9.7486 2.00000
45 -9.7333 2.00000
46 -9.6517 2.00000
47 -9.5630 2.00000
48 -9.5411 2.00000
49 -9.4886 2.00000
50 -9.3753 2.00000
51 -9.2662 2.00000
52 -9.1992 2.00000
53 -9.1042 2.00000
54 -9.0558 2.00000
55 -9.0240 2.00000
56 -8.8707 2.00000
57 -8.8519 2.00000
58 -8.6626 2.00000
59 -8.6127 2.00000
60 -8.5887 2.00000
61 -8.5095 2.00000
62 -8.3492 2.00000
63 -8.1926 2.00000
64 -8.1624 2.00000
65 -8.1267 2.00000
66 -8.0204 2.00000
67 -7.9311 2.00000
68 -7.8879 2.00000
69 -7.8332 2.00000
70 -7.7502 2.00000
71 -7.5307 2.00000
72 -7.4442 2.00000
73 -7.4389 2.00000
74 -7.3239 2.00000
75 -7.1840 2.00000
76 -7.1214 2.00000
77 -7.0560 2.00000
78 -6.9862 2.00000
79 -6.8974 2.00000
80 -6.8228 2.00000
81 -6.8013 2.00000
82 -6.6656 2.00000
83 -6.6367 2.00000
84 -6.4886 2.00000
85 -6.0995 2.00000
86 -6.0366 2.00000
87 -5.8815 2.00001
88 -5.7736 2.00027
89 -5.4331 2.07091
90 -5.3938 2.05625
91 -5.3539 1.99573
92 -5.3160 1.87682
93 -0.8474 -0.00000
94 -0.7345 -0.00000
95 -0.4105 -0.00000
96 -0.2801 -0.00000
97 -0.1966 -0.00000
98 -0.1185 -0.00000
99 -0.0175 -0.00000
100 -0.0092 -0.00000
101 0.1640 0.00000
102 0.2194 0.00000
103 0.2569 0.00000
104 0.3411 0.00000
105 0.3877 0.00000
106 0.4136 0.00000
107 0.5173 0.00000
108 0.5589 0.00000
109 0.5637 0.00000
110 0.6176 0.00000
111 0.6550 0.00000
112 0.6806 0.00000
113 0.7004 0.00000
114 0.7189 0.00000
115 0.7710 0.00000
116 0.7961 0.00000
117 0.8141 0.00000
118 0.8320 0.00000
119 0.8520 0.00000
120 0.8882 0.00000
121 0.9090 0.00000
122 0.9318 0.00000
123 0.9790 0.00000
124 1.0461 0.00000
125 1.0713 0.00000
126 1.0893 0.00000
127 1.1190 0.00000
128 1.1409 0.00000
129 1.1790 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
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.440 -0.003 0.005 -18.651 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.256 -3.075 0.098 0.198 -0.038 0.015 0.031 -0.006
-3.075 1.331 -0.074 -0.156 0.037 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.198 -0.156 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.038 0.037 -0.005 0.002 1.605 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 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4744.59459 4666.92398 5885.68257 679.05048 -483.91585 1182.32251
Hartree 6708.63790 6791.57356 8156.49419 606.16139 -418.57757 1156.17532
E(xc) -723.78047 -724.20796 -724.02236 0.16239 -0.31440 -0.10946
Local -13441.40879-13448.27481-16013.53959 -1283.53746 882.54457 -2344.06265
n-local -65.09723 -61.57128 -63.13893 -1.14948 0.89382 -2.16211
augment 10.82537 10.15811 9.95488 -0.21831 1.35233 0.04765
Kinetic 2746.68049 2741.28685 2723.23446 0.99495 17.94824 9.85701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7853918 -11.3488010 -12.5720240 1.4639448 -0.0688794 2.0682712
in kB -1.2079334 -2.0203102 -2.2380680 0.2606110 -0.0122619 0.3681930
external PRESSURE = -1.8221039 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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-.374E+02 -.899E+02 -.723E+02 0.377E+02 0.958E+02 0.780E+02 -.248E+00 -.590E+01 -.579E+01 0.112E-04 -.904E-04 -.481E-04
-.484E+02 0.153E+02 0.524E+02 0.491E+02 -.155E+02 -.552E+02 -.693E+00 0.133E+00 0.295E+01 -.125E-04 -.136E-03 0.479E-04
-.736E+02 0.265E+02 -.191E+02 0.761E+02 -.274E+02 0.208E+02 -.244E+01 0.820E+00 -.172E+01 -.720E-04 -.842E-04 -.403E-04
0.353E+02 0.473E+02 0.131E+01 -.379E+02 -.486E+02 -.341E+00 0.263E+01 0.133E+01 -.977E+00 0.237E-03 -.562E-04 -.381E-04
0.449E+01 0.299E+01 0.546E+02 -.501E+01 -.129E+01 -.570E+02 0.538E+00 -.177E+01 0.245E+01 0.171E-03 -.183E-03 0.868E-04
0.310E+02 -.812E+00 -.320E+02 -.333E+02 0.288E+01 0.322E+02 0.233E+01 -.204E+01 -.259E+00 0.187E-03 -.106E-03 0.515E-05
0.159E+02 0.597E+02 -.258E+02 -.169E+02 -.625E+02 0.262E+02 0.110E+01 0.285E+01 -.379E+00 0.132E-03 0.240E-04 -.946E-04
-.299E+02 -.571E+02 -.569E+02 0.311E+02 0.639E+02 0.586E+02 -.120E+01 -.685E+01 -.170E+01 0.350E-04 -.385E-04 -.553E-04
-.778E+02 0.580E+02 -.461E+02 0.835E+02 -.622E+02 0.477E+02 -.567E+01 0.415E+01 -.155E+01 0.200E-04 -.225E-04 -.968E-04
-.718E+02 0.123E+02 0.652E+02 0.770E+02 -.107E+02 -.699E+02 -.517E+01 -.154E+01 0.475E+01 -.394E-03 -.894E-04 0.403E-03
-.366E+02 0.842E+02 -.323E+02 0.385E+02 -.896E+02 0.366E+02 -.197E+01 0.539E+01 -.428E+01 -.153E-03 0.471E-03 -.309E-03
-----------------------------------------------------------------------------------------------
0.333E+02 -.535E+02 -.319E+02 -.121E-12 -.256E-12 0.618E-12 -.332E+02 0.535E+02 0.319E+02 0.438E-02 -.593E-02 -.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.65189 10.51306 5.05160 -0.048421 0.008953 -0.010200
8.21222 7.90777 4.32214 -0.013789 -0.006141 -0.007209
4.30691 9.08955 3.57085 -0.010183 -0.009734 -0.002166
19.28537 12.83615 7.14012 0.050547 -0.115338 0.015275
16.48229 11.68133 7.38246 -0.037022 -0.579793 -0.068412
17.65771 15.54149 7.13360 0.064505 -0.031819 -0.026236
8.26453 9.77146 4.42248 0.022868 0.023886 0.042436
5.25357 10.68340 3.83789 -0.004847 0.010365 -0.012353
10.99538 10.75830 5.55641 -0.069294 0.005734 -0.052490
13.57346 9.42937 5.43579 0.147537 0.321172 0.299344
11.42676 8.40233 7.44544 0.036057 -0.117490 -0.223639
18.09861 11.56378 6.49887 0.056919 -0.087388 -0.236844
19.10688 14.55579 6.45724 0.045362 -0.113048 0.033647
18.88785 8.46404 6.36858 0.064833 -0.084355 -0.136508
16.93320 6.44165 5.31258 -0.134807 0.104212 -0.112797
16.77933 7.36076 8.23972 0.068609 -0.097215 -0.004134
8.64516 10.42616 2.95290 0.023706 -0.035621 0.012127
9.44662 10.19492 5.49634 -0.098691 0.025022 0.015843
5.98799 11.20839 2.42515 0.025938 -0.038360 0.069900
4.19071 11.90107 4.24696 0.051307 0.033631 -0.024658
17.85579 11.71374 4.86170 -0.071797 -0.076314 0.110594
18.61778 10.02776 6.77827 0.109543 0.129296 0.108269
18.96376 14.31907 4.80506 0.054804 0.090456 -0.018988
20.52432 15.39305 6.68796 0.040665 0.249288 0.033940
12.00572 9.46551 6.16617 -0.289339 -0.100054 0.017215
10.56475 9.16553 8.72732 -0.100192 0.119750 0.002803
13.95823 11.13634 5.35395 0.865429 -0.547225 -0.296428
17.51672 7.42824 6.63804 0.070073 0.127099 0.100218
17.84712 7.73484 9.53408 0.008051 0.047983 0.022154
17.97464 5.18896 4.74347 0.078008 -0.071515 0.003275
6.30479 9.94138 5.92955 -0.002889 0.002004 -0.003785
6.89122 11.52953 5.41319 0.003801 -0.017698 -0.010864
7.88370 10.83714 2.49476 -0.036947 0.020587 -0.032705
8.05597 7.44666 5.30850 -0.003849 -0.000052 0.009822
9.16302 7.52634 3.92038 0.005886 0.000423 -0.002352
7.40886 7.56868 3.65061 -0.004977 -0.015577 -0.005577
3.51087 9.21450 2.82086 -0.001406 -0.000387 -0.005358
3.83959 8.73664 4.50433 0.005459 0.009697 -0.009019
4.97613 8.29024 3.21780 -0.003333 0.004127 -0.001839
5.42969 11.66244 1.77665 -0.045975 0.039776 -0.053251
3.34058 11.65174 4.63540 -0.074535 -0.027877 0.035069
11.48390 11.15186 4.20751 -0.150929 -0.018822 -0.002328
10.98620 11.93536 6.48528 0.021125 -0.090182 -0.055533
14.40120 8.51768 6.30510 0.022870 0.133800 -0.157922
13.70307 8.96812 4.02824 -0.145442 -0.140185 -0.115537
10.48419 7.40643 6.83901 0.060521 0.058900 0.128676
12.63153 7.72913 8.02147 -0.081651 0.047163 -0.032120
9.61781 9.50478 8.55287 0.109095 -0.047509 0.023554
11.04613 9.78381 9.37956 -0.018106 -0.058331 -0.051911
14.86794 11.31366 4.87383 -0.716890 0.260389 0.438571
13.92132 11.58387 6.27408 0.287476 0.109705 -0.205901
19.06235 12.83554 8.22150 0.325153 0.111145 0.049874
20.31840 12.48079 6.96949 -0.044555 0.184808 0.131183
18.23283 12.52214 4.45925 -0.017423 0.061092 0.078770
16.47922 11.57631 8.48387 0.126771 0.001981 -0.323495
16.04062 10.76917 6.92611 -0.509930 0.354427 0.432791
15.92594 12.57266 7.08310 -0.231442 0.061382 0.002058
17.63404 16.55083 6.69234 0.008791 -0.016651 -0.001377
17.71782 15.65619 8.22700 0.012367 -0.005180 0.010122
16.69295 15.06297 6.90607 0.040057 -0.028017 -0.013173
19.19120 15.06808 4.23053 -0.015766 -0.019601 -0.006119
20.52451 16.08022 7.37295 0.037536 -0.000050 -0.052039
19.22420 8.36909 4.90825 -0.014620 -0.034661 0.097854
20.06243 8.05957 7.19061 0.017906 -0.084441 -0.006829
15.67688 5.80382 5.80462 0.030917 0.004914 -0.005436
16.68436 7.30609 4.11638 0.015868 -0.062642 0.083478
15.67497 8.35061 8.36126 -0.029485 0.030080 -0.006008
16.26049 5.97009 8.41095 0.018806 0.034266 -0.003078
18.02775 8.70972 9.76570 0.012159 -0.082981 0.004604
18.65546 7.15438 9.74199 0.015330 0.022685 0.000922
18.71632 5.41192 4.08366 -0.011738 0.015192 -0.015253
18.26465 4.43207 5.35939 -0.022383 -0.003135 -0.002517
-----------------------------------------------------------------------------------
total drift: 0.040412 -0.013623 0.015138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0843574678 eV
energy without entropy= -383.1361152295 energy(sigma->0) = -383.10161006
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.501 0.013 2.187
5 0.672 1.512 0.017 2.201
6 0.671 1.502 0.017 2.190
7 0.667 0.962 0.335 1.964
8 0.672 0.959 0.318 1.949
9 0.679 0.960 0.267 1.906
10 0.683 0.986 0.234 1.903
11 0.678 0.976 0.233 1.887
12 0.669 0.974 0.344 1.987
13 0.672 0.960 0.319 1.951
14 0.673 0.964 0.276 1.913
15 0.679 0.980 0.237 1.896
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.237 2.972 0.005 4.213
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.201
21 1.243 2.949 0.010 4.202
22 1.233 2.983 0.004 4.221
23 1.242 2.951 0.010 4.204
24 1.246 2.944 0.011 4.201
25 0.974 2.198 0.006 3.178
26 0.964 2.231 0.014 3.209
27 0.976 2.195 0.015 3.186
28 0.975 2.193 0.006 3.173
29 0.961 2.241 0.014 3.216
30 0.965 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.165
50 0.154 0.004 0.000 0.158
51 0.160 0.004 0.000 0.164
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.160 0.002 0.000 0.162
56 0.159 0.002 0.000 0.161
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 697.305
User time (sec): 620.655
System time (sec): 76.650
Elapsed time (sec): 698.517
Maximum memory used (kb): 1290704.
Average memory used (kb): N/A
Minor page faults: 358163
Major page faults: 0
Voluntary context switches: 12776