iterations/neb0_image02_iter18_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 01:32:56
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.613 0.616 0.408- 68 1.49 67 1.50 29 1.71 28 1.76
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 49 1.02 48 1.02 11 1.72
27 0.124 0.471 0.672- 51 1.02 50 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 15 1.75 16 1.76
29 0.624 0.596 0.299- 69 1.02 70 1.02 16 1.71
30 0.696 0.610 0.634- 72 1.01 71 1.01 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.01
72 0.713 0.649 0.607- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.351089250 0.555076440 0.421941270
0.363692850 0.446083770 0.568365100
0.455416960 0.539622320 0.411442240
0.590858640 0.327610710 0.309983440
0.526828040 0.369873580 0.463591240
0.514025910 0.227855500 0.268428190
0.332033890 0.522046120 0.532985520
0.406322550 0.597221890 0.417718280
0.226792180 0.505661140 0.555590870
0.171140390 0.422671850 0.678928130
0.222775100 0.356948240 0.523007550
0.586077320 0.361098330 0.426982500
0.574912860 0.238543840 0.292028510
0.652456590 0.480990270 0.460672310
0.643255200 0.589683630 0.598000450
0.613054580 0.615707530 0.408385850
0.335328670 0.582272140 0.608238670
0.279091710 0.500017460 0.524985380
0.407931260 0.641632170 0.512790920
0.406641400 0.648142750 0.329971600
0.614702260 0.311997950 0.495025420
0.608736710 0.436100140 0.431988170
0.590154710 0.199859170 0.386302510
0.604665330 0.201644820 0.212100970
0.207162700 0.426947000 0.587035640
0.223977650 0.369254110 0.409378010
0.123599320 0.470962660 0.671788380
0.636973920 0.562075400 0.487743940
0.624063800 0.596463010 0.299208450
0.696372600 0.609641660 0.634484840
0.350659660 0.514651300 0.371885630
0.326156060 0.592218920 0.399885890
0.359109810 0.614483190 0.595120610
0.360373230 0.405086200 0.519871190
0.351035270 0.428019850 0.632874100
0.399402380 0.457090670 0.576629080
0.487193730 0.567265790 0.410676140
0.453995470 0.509030660 0.350477570
0.456384640 0.505451980 0.468867970
0.433183480 0.670985370 0.523075060
0.435014740 0.656878550 0.301110990
0.221041750 0.551349520 0.633581980
0.201305900 0.532273880 0.477870750
0.158275620 0.350983120 0.687083330
0.194198390 0.447043750 0.760794370
0.268694340 0.335290020 0.547961560
0.189640920 0.303570270 0.543382640
0.250419800 0.393341370 0.381511240
0.195501150 0.380035980 0.375478790
0.123445910 0.518598630 0.695477760
0.100959950 0.465030150 0.621980450
0.571442070 0.359381770 0.264022630
0.626193070 0.332735270 0.290399100
0.613171760 0.264925970 0.477478960
0.507714410 0.402850960 0.419011210
0.525597780 0.391327350 0.531106270
0.510030050 0.320972240 0.465917370
0.504716810 0.174740680 0.263813740
0.504736180 0.252024280 0.205089940
0.493606770 0.250731960 0.321204550
0.592926920 0.151541090 0.384028230
0.591430640 0.197517370 0.153472800
0.674479610 0.452242240 0.541297250
0.684146600 0.480613120 0.383972030
0.615931180 0.651820660 0.604665040
0.627078580 0.536761990 0.659734930
0.563244990 0.614978910 0.416331390
0.630028100 0.684569810 0.426692100
0.607724090 0.558029230 0.268987340
0.655803070 0.600004130 0.274732770
0.717548140 0.572398110 0.652199750
0.713154580 0.648574450 0.607237430
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)
0.35108925 0.55507644 0.42194127
0.36369285 0.44608377 0.56836510
0.45541696 0.53962232 0.41144224
0.59085864 0.32761071 0.30998344
0.52682804 0.36987358 0.46359124
0.51402591 0.22785550 0.26842819
0.33203389 0.52204612 0.53298552
0.40632255 0.59722189 0.41771828
0.22679218 0.50566114 0.55559087
0.17114039 0.42267185 0.67892813
0.22277510 0.35694824 0.52300755
0.58607732 0.36109833 0.42698250
0.57491286 0.23854384 0.29202851
0.65245659 0.48099027 0.46067231
0.64325520 0.58968363 0.59800045
0.61305458 0.61570753 0.40838585
0.33532867 0.58227214 0.60823867
0.27909171 0.50001746 0.52498538
0.40793126 0.64163217 0.51279092
0.40664140 0.64814275 0.32997160
0.61470226 0.31199795 0.49502542
0.60873671 0.43610014 0.43198817
0.59015471 0.19985917 0.38630251
0.60466533 0.20164482 0.21210097
0.20716270 0.42694700 0.58703564
0.22397765 0.36925411 0.40937801
0.12359932 0.47096266 0.67178838
0.63697392 0.56207540 0.48774394
0.62406380 0.59646301 0.29920845
0.69637260 0.60964166 0.63448484
0.35065966 0.51465130 0.37188563
0.32615606 0.59221892 0.39988589
0.35910981 0.61448319 0.59512061
0.36037323 0.40508620 0.51987119
0.35103527 0.42801985 0.63287410
0.39940238 0.45709067 0.57662908
0.48719373 0.56726579 0.41067614
0.45399547 0.50903066 0.35047757
0.45638464 0.50545198 0.46886797
0.43318348 0.67098537 0.52307506
0.43501474 0.65687855 0.30111099
0.22104175 0.55134952 0.63358198
0.20130590 0.53227388 0.47787075
0.15827562 0.35098312 0.68708333
0.19419839 0.44704375 0.76079437
0.26869434 0.33529002 0.54796156
0.18964092 0.30357027 0.54338264
0.25041980 0.39334137 0.38151124
0.19550115 0.38003598 0.37547879
0.12344591 0.51859863 0.69547776
0.10095995 0.46503015 0.62198045
0.57144207 0.35938177 0.26402263
0.62619307 0.33273527 0.29039910
0.61317176 0.26492597 0.47747896
0.50771441 0.40285096 0.41901121
0.52559778 0.39132735 0.53110627
0.51003005 0.32097224 0.46591737
0.50471681 0.17474068 0.26381374
0.50473618 0.25202428 0.20508994
0.49360677 0.25073196 0.32120455
0.59292692 0.15154109 0.38402823
0.59143064 0.19751737 0.15347280
0.67447961 0.45224224 0.54129725
0.68414660 0.48061312 0.38397203
0.61593118 0.65182066 0.60466504
0.62707858 0.53676199 0.65973493
0.56324499 0.61497891 0.41633139
0.63002810 0.68456981 0.42669210
0.60772409 0.55802923 0.26898734
0.65580307 0.60000413 0.27473277
0.71754814 0.57239811 0.65219975
0.71315458 0.64857445 0.60723743
position of ions in cartesian coordinates (Angst):
10.53267750 11.10152880 6.32911905
10.91078550 8.92167540 8.52547650
13.66250880 10.79244640 6.17163360
17.72575920 6.55221420 4.64975160
15.80484120 7.39747160 6.95386860
15.42077730 4.55711000 4.02642285
9.96101670 10.44092240 7.99478280
12.18967650 11.94443780 6.26577420
6.80376540 10.11322280 8.33386305
5.13421170 8.45343700 10.18392195
6.68325300 7.13896480 7.84511325
17.58231960 7.22196660 6.40473750
17.24738580 4.77087680 4.38042765
19.57369770 9.61980540 6.91008465
19.29765600 11.79367260 8.97000675
18.39163740 12.31415060 6.12578775
10.05986010 11.64544280 9.12358005
8.37275130 10.00034920 7.87478070
12.23793780 12.83264340 7.69186380
12.19924200 12.96285500 4.94957400
18.44106780 6.23995900 7.42538130
18.26210130 8.72200280 6.47982255
17.70464130 3.99718340 5.79453765
18.13995990 4.03289640 3.18151455
6.21488100 8.53894000 8.80553460
6.71932950 7.38508220 6.14067015
3.70797960 9.41925320 10.07682570
19.10921760 11.24150800 7.31615910
18.72191400 11.92926020 4.48812675
20.89117800 12.19283320 9.51727260
10.51978980 10.29302600 5.57828445
9.78468180 11.84437840 5.99828835
10.77329430 12.28966380 8.92680915
10.81119690 8.10172400 7.79806785
10.53105810 8.56039700 9.49311150
11.98207140 9.14181340 8.64943620
14.61581190 11.34531580 6.16014210
13.61986410 10.18061320 5.25716355
13.69153920 10.10903960 7.03301955
12.99550440 13.41970740 7.84612590
13.05044220 13.13757100 4.51666485
6.63125250 11.02699040 9.50372970
6.03917700 10.64547760 7.16806125
4.74826860 7.01966240 10.30624995
5.82595170 8.94087500 11.41191555
8.06083020 6.70580040 8.21942340
5.68922760 6.07140540 8.15073960
7.51259400 7.86682740 5.72266860
5.86503450 7.60071960 5.63218185
3.70337730 10.37197260 10.43216640
3.02879850 9.30060300 9.32970675
17.14326210 7.18763540 3.96033945
18.78579210 6.65470540 4.35598650
18.39515280 5.29851940 7.16218440
15.23143230 8.05701920 6.28516815
15.76793340 7.82654700 7.96659405
15.30090150 6.41944480 6.98876055
15.14150430 3.49481360 3.95720610
15.14208540 5.04048560 3.07634910
14.80820310 5.01463920 4.81806825
17.78780760 3.03082180 5.76042345
17.74291920 3.95034740 2.30209200
20.23438830 9.04484480 8.11945875
20.52439800 9.61226240 5.75958045
18.47793540 13.03641320 9.06997560
18.81235740 10.73523980 9.89602395
16.89734970 12.29957820 6.24497085
18.90084300 13.69139620 6.40038150
18.23172270 11.16058460 4.03481010
19.67409210 12.00008260 4.12099155
21.52644420 11.44796220 9.78299625
21.39463740 12.97148900 9.10856145
--------------------------------------------------------------------------------------------------------
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 1508482. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8004. 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 2408
Maximum index for augmentation-charges 4249 (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) : 0.1617908E+04 (-0.4227189E+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 = 14450.70516518
-Hartree energ DENC = -19969.22862902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63750777
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02978003
eigenvalues EBANDS = -933.02591718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.90829890 eV
energy without entropy = 1617.93807893 energy(sigma->0) = 1617.91822558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321021E+04 (-0.1243748E+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 = 14450.70516518
-Hartree energ DENC = -19969.22862902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63750777
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04632398
eigenvalues EBANDS = -2254.12301149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.88730860 eV
energy without entropy = 296.84098462 energy(sigma->0) = 296.87186728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6548444E+03 (-0.6511209E+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 = 14450.70516518
-Hartree energ DENC = -19969.22862902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63750777
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01986744
eigenvalues EBANDS = -2908.94093929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.95707574 eV
energy without entropy = -357.97694318 energy(sigma->0) = -357.96369822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7552301E+02 (-0.7520935E+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 = 14450.70516518
-Hartree energ DENC = -19969.22862902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63750777
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03003171
eigenvalues EBANDS = -2984.47411175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48008392 eV
energy without entropy = -433.51011564 energy(sigma->0) = -433.49009450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1713223E+01 (-0.1710512E+01)
number of electron 183.9999976 magnetization
augmentation part 8.2936270 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -19969.22862902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63750777
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03024541
eigenvalues EBANDS = -2986.18754881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19330728 eV
energy without entropy = -435.22355269 energy(sigma->0) = -435.20338909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606786E+02 (-0.1503692E+02)
number of electron 183.9999980 magnetization
augmentation part 6.3961265 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20395.96887380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98390168
PAW double counting = 10127.06845728 -9981.58471110
entropy T*S EENTRO = 0.03935671
eigenvalues EBANDS = -2533.61045239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12545085 eV
energy without entropy = -389.16480755 energy(sigma->0) = -389.13856975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3518779E+01 (-0.1243006E+01)
number of electron 183.9999979 magnetization
augmentation part 6.1017699 magnetization
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20535.94912066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20470896
PAW double counting = 15033.76720157 -14889.00295182
entropy T*S EENTRO = 0.03970814
eigenvalues EBANDS = -2397.61308912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60667215 eV
energy without entropy = -385.64638030 energy(sigma->0) = -385.61990820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1442057E+01 (-0.2277494E+00)
number of electron 183.9999978 magnetization
augmentation part 6.1975678 magnetization
Broyden mixing:
rms(total) = 0.42639E+00 rms(broyden)= 0.42633E+00
rms(prec ) = 0.44532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.2768 1.0762 1.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20607.27113001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21608523
PAW double counting = 17259.25534807 -17114.70182294
entropy T*S EENTRO = 0.01841271
eigenvalues EBANDS = -2328.62837932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16461549 eV
energy without entropy = -384.18302820 energy(sigma->0) = -384.17075306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5829097E+00 (-0.7126090E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1671343 magnetization
Broyden mixing:
rms(total) = 0.10795E+00 rms(broyden)= 0.10778E+00
rms(prec ) = 0.12670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
2.3120 1.0129 0.9918 0.9918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20687.91128776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43047488
PAW double counting = 18934.50279453 -18790.25113368
entropy T*S EENTRO = 0.03853742
eigenvalues EBANDS = -2251.33796190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58170575 eV
energy without entropy = -383.62024316 energy(sigma->0) = -383.59455155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5070872E-01 (-0.1798167E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1560196 magnetization
Broyden mixing:
rms(total) = 0.85886E-01 rms(broyden)= 0.85673E-01
rms(prec ) = 0.10348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
2.2285 1.4682 1.0468 1.0468 0.5693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20705.22484853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93761060
PAW double counting = 19011.84678352 -18867.56287526
entropy T*S EENTRO = 0.03858495
eigenvalues EBANDS = -2234.51312309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53099703 eV
energy without entropy = -383.56958198 energy(sigma->0) = -383.54385868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1999914E-01 (-0.2078074E-01)
number of electron 183.9999978 magnetization
augmentation part 6.1553278 magnetization
Broyden mixing:
rms(total) = 0.59734E-01 rms(broyden)= 0.59565E-01
rms(prec ) = 0.74364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
2.1763 1.7450 1.1306 1.1306 0.9123 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20718.36119745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17632852
PAW double counting = 18988.89821369 -18844.54981500
entropy T*S EENTRO = 0.03818518
eigenvalues EBANDS = -2221.65958361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51099788 eV
energy without entropy = -383.54918306 energy(sigma->0) = -383.52372628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2008792E-01 (-0.3368179E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1548132 magnetization
Broyden mixing:
rms(total) = 0.51922E-01 rms(broyden)= 0.51846E-01
rms(prec ) = 0.64652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
2.3826 2.3826 1.1388 1.1388 0.9618 0.5462 0.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20732.45425161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45762622
PAW double counting = 18992.91179720 -18848.51862121
entropy T*S EENTRO = 0.04141003
eigenvalues EBANDS = -2207.87574138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49090997 eV
energy without entropy = -383.53232000 energy(sigma->0) = -383.50471331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1049302E-01 (-0.7088785E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1535897 magnetization
Broyden mixing:
rms(total) = 0.41514E-01 rms(broyden)= 0.41267E-01
rms(prec ) = 0.50235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.5348 2.5348 1.0912 1.0912 0.9728 0.9728 0.4485 0.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20748.33928877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74197418
PAW double counting = 18980.37399592 -18835.93468542
entropy T*S EENTRO = 0.03777841
eigenvalues EBANDS = -2192.30706204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48041695 eV
energy without entropy = -383.51819536 energy(sigma->0) = -383.49300975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2399368E-03 (-0.2111959E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1504915 magnetization
Broyden mixing:
rms(total) = 0.20484E-01 rms(broyden)= 0.20437E-01
rms(prec ) = 0.28966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
2.9101 2.6133 1.0216 1.0216 1.0601 1.0601 0.8187 0.4617 0.4617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20755.92670810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86404441
PAW double counting = 18969.48587228 -18825.03783247
entropy T*S EENTRO = 0.03827696
eigenvalues EBANDS = -2184.85118074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48065688 eV
energy without entropy = -383.51893384 energy(sigma->0) = -383.49341587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5787682E-02 (-0.5823185E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1496745 magnetization
Broyden mixing:
rms(total) = 0.19509E-01 rms(broyden)= 0.19418E-01
rms(prec ) = 0.25643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
3.3907 2.5067 1.2299 1.2299 1.1514 0.8938 0.8938 0.8055 0.4726 0.4726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20765.40062387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98693177
PAW double counting = 18950.57412503 -18806.10861346
entropy T*S EENTRO = 0.03977747
eigenvalues EBANDS = -2175.52491229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48644457 eV
energy without entropy = -383.52622204 energy(sigma->0) = -383.49970373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1136017E-01 (-0.3718023E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1482629 magnetization
Broyden mixing:
rms(total) = 0.19131E-01 rms(broyden)= 0.19016E-01
rms(prec ) = 0.23258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
3.7820 2.4273 1.9195 1.1408 1.1408 1.0185 1.0185 0.7684 0.5711 0.5056
0.5056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20773.60576526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06789865
PAW double counting = 18937.77060598 -18793.30112542
entropy T*S EENTRO = 0.03771717
eigenvalues EBANDS = -2167.41400664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49780473 eV
energy without entropy = -383.53552191 energy(sigma->0) = -383.51037713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1041443E-01 (-0.3218277E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1486856 magnetization
Broyden mixing:
rms(total) = 0.18994E-01 rms(broyden)= 0.18873E-01
rms(prec ) = 0.21974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
5.0010 2.4741 2.4741 1.1153 1.1153 1.0789 1.0789 0.9763 0.7776 0.4948
0.4948 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20778.90861127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10530072
PAW double counting = 18932.54368780 -18788.07261487
entropy T*S EENTRO = 0.04002165
eigenvalues EBANDS = -2162.16287397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50821916 eV
energy without entropy = -383.54824081 energy(sigma->0) = -383.52155971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1046839E-01 (-0.3040921E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1485539 magnetization
Broyden mixing:
rms(total) = 0.73947E-02 rms(broyden)= 0.72715E-02
rms(prec ) = 0.88981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
5.5619 2.6081 2.3802 1.4613 1.1576 1.1576 1.0400 1.0400 0.7949 0.7949
0.4905 0.4905 0.4712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20784.35092653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12766113
PAW double counting = 18925.94887066 -18781.47536482
entropy T*S EENTRO = 0.03824509
eigenvalues EBANDS = -2156.75404385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51868755 eV
energy without entropy = -383.55693264 energy(sigma->0) = -383.53143591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7971346E-02 (-0.8519794E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1487445 magnetization
Broyden mixing:
rms(total) = 0.34251E-02 rms(broyden)= 0.34172E-02
rms(prec ) = 0.43889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
6.1149 2.8677 2.4556 1.7391 1.2000 1.2000 1.0733 1.0733 0.8855 0.8855
0.6738 0.4905 0.4905 0.4724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20785.89281732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12424110
PAW double counting = 18928.97200560 -18784.49751445
entropy T*S EENTRO = 0.03861834
eigenvalues EBANDS = -2155.21806293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52665890 eV
energy without entropy = -383.56527724 energy(sigma->0) = -383.53953168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6793292E-02 (-0.4150979E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1483893 magnetization
Broyden mixing:
rms(total) = 0.20203E-02 rms(broyden)= 0.20192E-02
rms(prec ) = 0.26536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
6.9480 3.2747 2.3417 2.0699 1.2877 1.2877 1.0606 1.0606 0.9266 0.9266
0.8326 0.7519 0.4906 0.4906 0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20786.81298233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11702920
PAW double counting = 18935.39269135 -18790.91845850
entropy T*S EENTRO = 0.03860196
eigenvalues EBANDS = -2154.29720464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53345219 eV
energy without entropy = -383.57205414 energy(sigma->0) = -383.54631951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3589683E-02 (-0.1661205E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1483584 magnetization
Broyden mixing:
rms(total) = 0.13475E-02 rms(broyden)= 0.13439E-02
rms(prec ) = 0.17577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6768
7.4103 3.7635 2.3847 2.3847 1.2700 1.2155 1.2155 1.0496 1.0496 1.0253
1.0253 0.8728 0.7093 0.4905 0.4905 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.24580584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10992323
PAW double counting = 18937.38110691 -18792.90588316
entropy T*S EENTRO = 0.03867533
eigenvalues EBANDS = -2153.86192912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53704187 eV
energy without entropy = -383.57571720 energy(sigma->0) = -383.54993365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2606401E-02 (-0.1473567E-04)
number of electron 183.9999978 magnetization
augmentation part 6.1483439 magnetization
Broyden mixing:
rms(total) = 0.65447E-03 rms(broyden)= 0.65347E-03
rms(prec ) = 0.89889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
7.8756 4.2913 2.4441 2.4441 1.2852 1.2677 1.2677 1.1049 1.1049 1.0502
1.0502 0.8918 0.8918 0.7189 0.4905 0.4905 0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.40781225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10484534
PAW double counting = 18938.17254374 -18793.69699935
entropy T*S EENTRO = 0.03864527
eigenvalues EBANDS = -2153.69774180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53964827 eV
energy without entropy = -383.57829354 energy(sigma->0) = -383.55253003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9627639E-03 (-0.4169881E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1483443 magnetization
Broyden mixing:
rms(total) = 0.88688E-03 rms(broyden)= 0.88570E-03
rms(prec ) = 0.10381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7446
8.0967 4.4885 2.5471 2.5471 1.5265 1.5265 1.3109 1.3109 1.0321 1.0321
0.9823 0.9823 1.0207 0.8191 0.7280 0.4906 0.4906 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.46535316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10339854
PAW double counting = 18938.24676322 -18793.77140198
entropy T*S EENTRO = 0.03868570
eigenvalues EBANDS = -2153.63957414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54061104 eV
energy without entropy = -383.57929674 energy(sigma->0) = -383.55350627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5158975E-03 (-0.2014351E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1483257 magnetization
Broyden mixing:
rms(total) = 0.43024E-03 rms(broyden)= 0.42525E-03
rms(prec ) = 0.52033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8023
8.4597 5.2253 2.9159 2.5082 1.7728 1.7728 1.1754 1.1754 1.2001 1.0421
1.0421 0.9637 0.9637 0.9619 0.8902 0.7219 0.4905 0.4905 0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.47115749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10242637
PAW double counting = 18937.25171482 -18792.77633102
entropy T*S EENTRO = 0.03861453
eigenvalues EBANDS = -2153.63326493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54112693 eV
energy without entropy = -383.57974147 energy(sigma->0) = -383.55399845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2733413E-03 (-0.1087326E-05)
number of electron 183.9999978 magnetization
augmentation part 6.1483003 magnetization
Broyden mixing:
rms(total) = 0.27799E-03 rms(broyden)= 0.27775E-03
rms(prec ) = 0.32584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
8.5283 5.3272 2.9857 2.4870 2.1283 1.5275 1.1707 1.1707 1.1449 1.1449
1.0529 1.0529 0.9726 0.9726 0.4906 0.4906 0.4718 0.8333 0.8127 0.7200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.49511650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10283287
PAW double counting = 18936.97655171 -18792.50133889
entropy T*S EENTRO = 0.03863882
eigenvalues EBANDS = -2153.60983906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54140027 eV
energy without entropy = -383.58003910 energy(sigma->0) = -383.55427988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6571608E-04 (-0.2958329E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1483010 magnetization
Broyden mixing:
rms(total) = 0.15518E-03 rms(broyden)= 0.15500E-03
rms(prec ) = 0.20470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8147
8.6341 5.6178 3.2586 2.5245 2.2097 1.2412 1.2412 1.5120 1.3817 1.3817
1.0386 1.0386 1.0932 0.9689 0.9689 0.9730 0.8496 0.7219 0.4906 0.4906
0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.50106589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10289674
PAW double counting = 18936.81412302 -18792.33895703
entropy T*S EENTRO = 0.03863566
eigenvalues EBANDS = -2153.60396926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54146599 eV
energy without entropy = -383.58010165 energy(sigma->0) = -383.55434454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.9905601E-04 (-0.4506471E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1483268 magnetization
Broyden mixing:
rms(total) = 0.22739E-03 rms(broyden)= 0.22690E-03
rms(prec ) = 0.25029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8214
8.7906 5.8008 3.6214 2.5219 2.5219 1.8765 1.5422 1.1687 1.1687 0.4906
0.4906 0.4718 1.0317 1.0317 1.0999 1.0999 0.9933 0.9933 0.7219 0.8771
0.8771 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.49754568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10257864
PAW double counting = 18936.67817153 -18792.20294828
entropy T*S EENTRO = 0.03864639
eigenvalues EBANDS = -2153.60733842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54156505 eV
energy without entropy = -383.58021144 energy(sigma->0) = -383.55444718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2634469E-04 (-0.1410270E-06)
number of electron 183.9999978 magnetization
augmentation part 6.1483245 magnetization
Broyden mixing:
rms(total) = 0.16793E-03 rms(broyden)= 0.16772E-03
rms(prec ) = 0.17988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
8.8289 5.9682 3.8567 2.5839 2.5839 1.9450 1.2372 1.2372 1.4500 1.1645
1.1645 0.4906 0.4906 0.4718 1.0418 1.0418 0.9358 0.9358 1.1101 1.0400
0.7217 0.8446 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.50321058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10270062
PAW double counting = 18936.77647754 -18792.30125295
entropy T*S EENTRO = 0.03863585
eigenvalues EBANDS = -2153.60181266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54159139 eV
energy without entropy = -383.58022724 energy(sigma->0) = -383.55447001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1335174E-04 (-0.9290342E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1483052 magnetization
Broyden mixing:
rms(total) = 0.64767E-04 rms(broyden)= 0.64552E-04
rms(prec ) = 0.78536E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8331
8.8248 6.2642 4.1199 2.7131 2.4619 1.9239 1.7289 1.2788 1.2788 1.1114
1.1114 1.1190 1.1190 0.4906 0.4906 0.4718 1.1115 1.1115 0.9410 0.9410
0.7216 0.8941 0.8941 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.50550780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10281703
PAW double counting = 18936.84777276 -18792.37257445
entropy T*S EENTRO = 0.03863377
eigenvalues EBANDS = -2153.59961684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54160474 eV
energy without entropy = -383.58023852 energy(sigma->0) = -383.55448267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1038314E-04 (-0.5356055E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1483081 magnetization
Broyden mixing:
rms(total) = 0.63224E-04 rms(broyden)= 0.63137E-04
rms(prec ) = 0.69508E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8433
8.9429 6.5461 4.4759 2.8113 2.4189 2.2792 1.6895 1.2044 1.2044 1.1248
1.1248 1.2618 1.2618 0.4906 0.4906 0.4718 1.0347 1.0347 0.9443 0.9443
0.9577 0.9577 0.7215 0.8440 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.50226867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10270448
PAW double counting = 18936.84826727 -18792.37304117
entropy T*S EENTRO = 0.03863614
eigenvalues EBANDS = -2153.60278395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54161513 eV
energy without entropy = -383.58025127 energy(sigma->0) = -383.55449384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5995425E-05 (-0.2185134E-07)
number of electron 183.9999978 magnetization
augmentation part 6.1483081 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.70516518
-Hartree energ DENC = -20787.50185357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10270409
PAW double counting = 18936.87854519 -18792.40331468
entropy T*S EENTRO = 0.03863470
eigenvalues EBANDS = -2153.60320761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54162112 eV
energy without entropy = -383.58025582 energy(sigma->0) = -383.55449936
--------------------------------------------------------------------------------------------------------
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 -57.6047 2 -57.5230 3 -57.9229 4 -57.7118 5 -57.6365
6 -58.0405 7 -93.1709 8 -93.4790 9 -93.2648 10 -92.9809
11 -92.9344 12 -93.2516 13 -93.6082 14 -93.2975 15 -93.0302
16 -93.1742 17 -79.4786 18 -79.9007 19 -80.4137 20 -80.1701
21 -79.5691 22 -79.9329 23 -80.5226 24 -80.2983 25 -72.1400
26 -72.3247 27 -72.4683 28 -72.1603 29 -72.6887 30 -72.3562
31 -41.7069 32 -41.6282 33 -43.5241 34 -41.3339 35 -41.2807
36 -41.3675 37 -41.7179 38 -41.7414 39 -41.6888 40 -44.7612
41 -44.5814 42 -40.0249 43 -39.9247 44 -39.9865 45 -39.9816
46 -39.8936 47 -39.9681 48 -43.0335 49 -43.0565 50 -43.1626
51 -43.1840 52 -41.8373 53 -41.7414 54 -43.6555 55 -41.4634
56 -41.4057 57 -41.4775 58 -41.8253 59 -41.8755 60 -41.8083
61 -44.8354 62 -44.7422 63 -40.0644 64 -40.0243 65 -40.1061
66 -40.0847 67 -40.1109 68 -40.1493 69 -43.3739 70 -43.3088
71 -43.1137 72 -43.1400
E-fermi : -5.3161 XC(G=0): -1.0426 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0828 2.00000
2 -24.9240 2.00000
3 -24.5203 2.00000
4 -24.4168 2.00000
5 -24.2718 2.00000
6 -24.1991 2.00000
7 -23.7444 2.00000
8 -23.6775 2.00000
9 -20.8592 2.00000
10 -20.6529 2.00000
11 -20.5316 2.00000
12 -20.4688 2.00000
13 -19.8052 2.00000
14 -19.7003 2.00000
15 -17.3362 2.00000
16 -17.2206 2.00000
17 -16.8413 2.00000
18 -16.7367 2.00000
19 -16.4434 2.00000
20 -16.3479 2.00000
21 -13.7562 2.00000
22 -13.7246 2.00000
23 -13.4733 2.00000
24 -13.3311 2.00000
25 -13.0268 2.00000
26 -12.9445 2.00000
27 -12.5523 2.00000
28 -12.4188 2.00000
29 -12.4152 2.00000
30 -12.3170 2.00000
31 -11.8360 2.00000
32 -11.7444 2.00000
33 -11.7391 2.00000
34 -11.5828 2.00000
35 -11.5297 2.00000
36 -11.4461 2.00000
37 -10.7360 2.00000
38 -10.6152 2.00000
39 -10.3290 2.00000
40 -10.2230 2.00000
41 -10.0448 2.00000
42 -9.9856 2.00000
43 -9.8913 2.00000
44 -9.8060 2.00000
45 -9.7985 2.00000
46 -9.7706 2.00000
47 -9.7059 2.00000
48 -9.6279 2.00000
49 -9.5723 2.00000
50 -9.5053 2.00000
51 -9.3686 2.00000
52 -9.3321 2.00000
53 -9.2900 2.00000
54 -9.1791 2.00000
55 -9.1643 2.00000
56 -9.1025 2.00000
57 -8.8482 2.00000
58 -8.7966 2.00000
59 -8.7585 2.00000
60 -8.7134 2.00000
61 -8.6387 2.00000
62 -8.4733 2.00000
63 -8.3259 2.00000
64 -8.2420 2.00000
65 -8.2260 2.00000
66 -8.1383 2.00000
67 -8.0327 2.00000
68 -8.0267 2.00000
69 -7.8667 2.00000
70 -7.7915 2.00000
71 -7.7430 2.00000
72 -7.5429 2.00000
73 -7.4915 2.00000
74 -7.4099 2.00000
75 -7.3282 2.00000
76 -7.2342 2.00000
77 -7.2062 2.00000
78 -7.1319 2.00000
79 -7.0872 2.00000
80 -7.0041 2.00000
81 -6.8840 2.00000
82 -6.8516 2.00000
83 -6.7218 2.00000
84 -6.6785 2.00000
85 -6.2705 2.00000
86 -6.2351 2.00000
87 -6.0552 2.00000
88 -6.0269 2.00001
89 -5.8533 2.00097
90 -5.5457 2.06892
91 -5.4989 2.02745
92 -5.4513 1.90265
93 -0.9441 -0.00000
94 -0.7447 -0.00000
95 -0.5504 -0.00000
96 -0.4541 -0.00000
97 -0.2894 -0.00000
98 -0.2696 -0.00000
99 -0.1190 -0.00000
100 -0.0585 -0.00000
101 0.0244 0.00000
102 0.1900 0.00000
103 0.2145 0.00000
104 0.2408 0.00000
105 0.2896 0.00000
106 0.3459 0.00000
107 0.3977 0.00000
108 0.4319 0.00000
109 0.4637 0.00000
110 0.4727 0.00000
111 0.5260 0.00000
112 0.5836 0.00000
113 0.6060 0.00000
114 0.6564 0.00000
115 0.7095 0.00000
116 0.7153 0.00000
117 0.7422 0.00000
118 0.7720 0.00000
119 0.8086 0.00000
120 0.8301 0.00000
121 0.8457 0.00000
122 0.8748 0.00000
123 0.9166 0.00000
124 0.9239 0.00000
125 0.9932 0.00000
126 1.0125 0.00000
127 1.0643 0.00000
128 1.0703 0.00000
129 1.0907 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.077 1.330 -0.011 0.156 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 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
-0.017 0.009 -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 3018.38783 5442.39330 5989.91165 975.83392 1041.22396 -851.00312
Hartree 5107.21880 7464.22159 8216.05503 744.94069 878.05365 -810.09303
E(xc) -724.01651 -723.56951 -724.04565 0.72067 0.40335 0.01241
Local -10107.02769-14868.63389-16210.19577 -1678.44043 -1906.30719 1673.61154
n-local -63.65007 -63.54423 -66.24314 0.23533 0.56277 1.02262
augment 10.08050 9.30197 11.91527 -2.12858 -0.60050 -0.49463
Kinetic 2734.29817 2716.16162 2758.70744 -41.19156 -13.15246 -13.04748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9462226 -10.9064154 -11.1324229 -0.0299476 0.1835718 0.0083099
in kB -2.1266630 -1.9415568 -1.9817906 -0.0053313 0.0326794 0.0014793
external PRESSURE = -2.0166701 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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0.167E+02 0.298E+02 0.111E+03 -.199E+02 -.306E+02 -.118E+03 0.320E+01 0.831E+00 0.765E+01 0.588E-04 0.118E-04 0.131E-03
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.249E+01 -.183E-05 0.191E-04 -.116E-05
-.684E+02 0.228E+01 0.334E+02 0.704E+02 -.229E+01 -.357E+02 -.197E+01 0.204E-01 0.237E+01 -.649E-05 0.209E-04 0.135E-04
0.116E+02 -.505E+02 -.262E+02 -.133E+02 0.531E+02 0.265E+02 0.168E+01 -.256E+01 -.272E+00 0.780E-05 -.145E-04 -.168E-04
0.228E+01 0.147E+02 -.516E+02 -.332E+01 -.170E+02 0.536E+02 0.103E+01 0.220E+01 -.196E+01 0.369E-05 0.163E-04 -.217E-04
0.258E+02 -.315E+02 0.112E+01 -.288E+02 0.315E+02 -.877E+00 0.298E+01 0.169E-01 -.251E+00 0.799E-05 -.129E-05 0.694E-05
-.227E+02 -.637E+02 0.604E+00 0.237E+02 0.665E+02 -.732E-01 -.102E+01 -.285E+01 -.553E+00 -.454E-05 -.279E-04 0.128E-04
0.202E+02 0.339E+02 0.656E+02 -.237E+02 -.392E+02 -.688E+02 0.351E+01 0.535E+01 0.325E+01 0.421E-05 0.326E-04 0.222E-04
-.882E+02 -.241E+02 0.531E+02 0.946E+02 0.246E+02 -.556E+02 -.656E+01 -.571E+00 0.260E+01 -.446E-04 -.390E-05 0.327E-04
-.776E+02 0.424E+02 -.379E+02 0.822E+02 -.478E+02 0.399E+02 -.451E+01 0.531E+01 -.201E+01 -.700E-04 0.578E-04 -.491E-04
-.667E+02 -.728E+02 0.140E+02 0.704E+02 0.785E+02 -.169E+02 -.359E+01 -.565E+01 0.284E+01 -.639E-04 -.778E-04 0.129E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.220E+02 0.921E+02 -.426E-13 0.156E-12 -.320E-13 0.431E+02 -.220E+02 -.921E+02 0.207E-02 0.153E-03 -.607E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53268 11.10153 6.32912 0.011500 0.002107 -0.007967
10.91079 8.92168 8.52548 0.001996 -0.004484 -0.000802
13.66251 10.79245 6.17163 0.000070 0.002603 -0.000035
17.72576 6.55221 4.64975 0.002521 0.008852 0.000707
15.80484 7.39747 6.95387 0.001495 0.001034 -0.005724
15.42078 4.55711 4.02642 -0.001275 0.000754 0.001554
9.96102 10.44092 7.99478 -0.060332 -0.030576 -0.011322
12.18968 11.94444 6.26577 -0.020139 -0.010864 0.007325
6.80377 10.11322 8.33386 -0.044265 -0.021243 0.013470
5.13421 8.45344 10.18392 -0.001140 0.018912 -0.015513
6.68325 7.13896 7.84511 -0.011981 0.019016 -0.011205
17.58232 7.22197 6.40474 -0.005885 -0.046402 0.008765
17.24739 4.77088 4.38043 0.005983 -0.007257 -0.008197
19.57370 9.61981 6.91008 -0.000928 -0.024410 0.017785
19.29766 11.79367 8.97001 0.294631 0.098168 0.113312
18.39164 12.31415 6.12579 -0.102617 0.049656 0.305323
10.05986 11.64544 9.12358 0.040164 0.042672 0.003246
8.37275 10.00035 7.87478 0.087916 0.012144 -0.009913
12.23794 12.83264 7.69186 0.023550 0.020753 0.009749
12.19924 12.96285 4.94957 0.051223 0.018381 -0.030707
18.44107 6.23996 7.42538 -0.008230 0.054653 0.000759
18.26210 8.72200 6.47982 0.025485 0.039745 0.005403
17.70464 3.99718 5.79454 -0.000756 0.012673 -0.001922
18.13996 4.03290 3.18151 0.017007 0.016930 0.042430
6.21488 8.53894 8.80553 0.001000 0.009324 -0.004094
6.71933 7.38508 6.14067 0.030230 -0.001368 0.004404
3.70798 9.41925 10.07683 0.014656 0.012361 0.023426
19.10922 11.24151 7.31616 -0.047709 -0.001635 -0.133991
18.72191 11.92926 4.48813 0.266376 -0.097384 -0.311644
20.89118 12.19283 9.51727 -0.411986 -0.088075 -0.004556
10.51979 10.29303 5.57828 -0.000833 0.000390 0.004008
9.78468 11.84438 5.99829 -0.001998 -0.001778 0.002144
10.77329 12.28966 8.92681 -0.035462 -0.032840 0.008344
10.81120 8.10172 7.79807 -0.001844 -0.002132 0.000834
10.53106 8.56040 9.49311 -0.001142 -0.001426 0.002031
11.98207 9.14181 8.64944 0.001155 -0.000338 0.000571
14.61581 11.34532 6.16014 0.002514 0.003761 0.001335
13.61986 10.18061 5.25716 -0.000870 -0.000543 -0.002252
13.69154 10.10904 7.03302 -0.001389 0.000508 0.002282
12.99550 13.41971 7.84613 -0.024315 -0.012323 -0.004202
13.05044 13.13757 4.51666 -0.050207 -0.010356 0.022890
6.63125 11.02699 9.50373 0.000130 0.001306 -0.002519
6.03918 10.64548 7.16806 -0.000235 0.002069 -0.002255
4.74827 7.01966 10.30625 0.000256 -0.008253 0.006276
5.82595 8.94087 11.41192 0.000993 0.004210 0.001035
8.06083 6.70580 8.21942 0.004593 -0.003200 -0.004412
5.68923 6.07141 8.15074 -0.001755 -0.005471 0.000578
7.51259 7.86683 5.72267 -0.021665 -0.009825 0.006941
5.86503 7.60072 5.63218 -0.009596 0.005049 -0.006304
3.70338 10.37197 10.43217 0.001484 -0.015036 -0.008829
3.02880 9.30060 9.32971 -0.006142 -0.000780 -0.006541
17.14326 7.18764 3.96034 0.002689 -0.000774 0.002951
18.78579 6.65471 4.35599 -0.002936 0.000062 0.001325
18.39515 5.29852 7.16218 -0.000579 -0.044763 -0.012274
15.23143 8.05702 6.28517 0.002331 0.001609 0.000581
15.76793 7.82655 7.96659 -0.001825 0.001735 0.003879
15.30090 6.41944 6.98876 -0.001476 0.000166 -0.001310
15.14150 3.49481 3.95721 0.004911 -0.004878 0.000764
15.14209 5.04049 3.07635 -0.003141 -0.002731 0.000600
14.80820 5.01464 4.81807 0.002944 -0.004957 0.001769
17.78781 3.03082 5.76042 0.008034 -0.009287 -0.004377
17.74292 3.95035 2.30209 -0.015558 -0.002389 -0.038718
20.23439 9.04484 8.11946 0.000763 -0.001115 -0.002703
20.52440 9.61226 5.75958 -0.003296 0.002910 -0.004354
18.47794 13.03641 9.06998 -0.025254 0.018017 -0.007697
18.81236 10.73524 9.89602 -0.020038 -0.031642 0.011017
16.89735 12.29958 6.24497 0.043219 0.002487 -0.008344
18.90084 13.69140 6.40038 0.002281 -0.016796 -0.021920
18.23172 11.16058 4.03481 -0.014363 0.031177 0.013940
19.67409 12.00008 4.12099 -0.192161 -0.003597 0.082398
21.52644 11.44796 9.78300 0.096509 -0.081159 0.025807
21.39464 12.97149 9.10856 0.104710 0.125894 -0.065354
-----------------------------------------------------------------------------------
total drift: -0.003609 -0.028614 0.015337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5416211220 eV
energy without entropy= -383.5802558224 energy(sigma->0) = -383.55449936
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.980 0.236 1.895
16 0.679 0.980 0.240 1.899
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.010 4.198
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 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 2.235 0.014 3.212
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 0.160
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 0.161 0.002 0.000 0.164
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 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.162 0.002 0.000 0.164
56 0.161 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 0.160 0.004 0.000 0.165
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508482. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8004. 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): 297.203
User time (sec): 292.632
System time (sec): 4.571
Elapsed time (sec): 297.422
Maximum memory used (kb): 2868356.
Average memory used (kb): N/A
Minor page faults: 244169
Major page faults: 0
Voluntary context switches: 4070