iterations/neb0_image02_iter23_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 01:59:43
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 1.11 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- 60 1.10 58 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 1.67 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 1.74
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- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
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 1.67
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 1.74 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 16 1.75 15 1.76
29 0.624 0.596 0.299- 70 1.01 69 1.02 16 1.72
30 0.696 0.610 0.635- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.11
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 0.381- 26 1.02
49 0.195 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 1.01
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 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)
0.351088990 0.555073490 0.421949570
0.363686620 0.446065820 0.568373720
0.455414440 0.539634630 0.411447660
0.590861960 0.327632510 0.309985080
0.526829050 0.369884870 0.463581160
0.514033840 0.227842640 0.268433050
0.331990850 0.521998980 0.532982870
0.406305140 0.597219750 0.417733710
0.226752750 0.505631390 0.555592450
0.171144800 0.422697520 0.678920160
0.222764480 0.356958660 0.522966420
0.586071550 0.361044540 0.427010490
0.574919180 0.238547760 0.292006820
0.652457020 0.480949970 0.460709070
0.643436100 0.589781380 0.598143950
0.612995140 0.615730880 0.408754260
0.335360490 0.582279460 0.608259130
0.279137000 0.499998610 0.524960350
0.407937220 0.641658920 0.512805860
0.406662720 0.648182620 0.329959910
0.614693750 0.312019220 0.495040990
0.608761710 0.436112860 0.432007080
0.590142140 0.199875190 0.386285390
0.604698550 0.201731580 0.212116200
0.207155430 0.426939240 0.587018250
0.223990400 0.369215220 0.409330330
0.123600770 0.470972650 0.671850690
0.636950220 0.562070100 0.487605310
0.624242390 0.596236480 0.299014270
0.696145570 0.609629990 0.634619000
0.350659790 0.514648910 0.371903960
0.326143300 0.592203910 0.399886470
0.359089770 0.614442350 0.595113090
0.360367770 0.405068210 0.519886460
0.351037670 0.427999590 0.632891800
0.399392860 0.457089690 0.576626600
0.487190390 0.567277280 0.410688390
0.453996140 0.509040380 0.350485210
0.456383270 0.505461710 0.468871940
0.433158340 0.671000410 0.523062070
0.434980990 0.656857470 0.301127160
0.221044600 0.551348510 0.633557170
0.201307770 0.532284630 0.477844610
0.158290240 0.350996190 0.687120360
0.194212960 0.447084210 0.760791330
0.268696870 0.335288480 0.547924260
0.189637980 0.303566180 0.543377020
0.250402830 0.393332120 0.381492960
0.195486160 0.380055940 0.375457810
0.123453210 0.518605370 0.695454410
0.100959360 0.465031530 0.621988770
0.571446680 0.359400310 0.264026850
0.626195000 0.332744250 0.290407370
0.613179980 0.264872570 0.477454200
0.507722510 0.402867060 0.419004050
0.525592330 0.391331180 0.531109130
0.510024480 0.320987260 0.465892060
0.504746100 0.174715760 0.263833640
0.504717000 0.252002800 0.205104930
0.493621300 0.250691150 0.321233360
0.592971010 0.151549540 0.383988480
0.591428870 0.197531970 0.153427620
0.674487610 0.452253020 0.541300110
0.684128500 0.480619510 0.383955580
0.615915160 0.651804000 0.604587550
0.627065910 0.536729550 0.659634640
0.563237390 0.615037910 0.416302060
0.630035800 0.684554960 0.426572280
0.607679790 0.558105700 0.268966840
0.655676330 0.599988140 0.274833270
0.717607810 0.572333430 0.652238420
0.713229860 0.648706260 0.607198830
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)
0.35108899 0.55507349 0.42194957
0.36368662 0.44606582 0.56837372
0.45541444 0.53963463 0.41144766
0.59086196 0.32763251 0.30998508
0.52682905 0.36988487 0.46358116
0.51403384 0.22784264 0.26843305
0.33199085 0.52199898 0.53298287
0.40630514 0.59721975 0.41773371
0.22675275 0.50563139 0.55559245
0.17114480 0.42269752 0.67892016
0.22276448 0.35695866 0.52296642
0.58607155 0.36104454 0.42701049
0.57491918 0.23854776 0.29200682
0.65245702 0.48094997 0.46070907
0.64343610 0.58978138 0.59814395
0.61299514 0.61573088 0.40875426
0.33536049 0.58227946 0.60825913
0.27913700 0.49999861 0.52496035
0.40793722 0.64165892 0.51280586
0.40666272 0.64818262 0.32995991
0.61469375 0.31201922 0.49504099
0.60876171 0.43611286 0.43200708
0.59014214 0.19987519 0.38628539
0.60469855 0.20173158 0.21211620
0.20715543 0.42693924 0.58701825
0.22399040 0.36921522 0.40933033
0.12360077 0.47097265 0.67185069
0.63695022 0.56207010 0.48760531
0.62424239 0.59623648 0.29901427
0.69614557 0.60962999 0.63461900
0.35065979 0.51464891 0.37190396
0.32614330 0.59220391 0.39988647
0.35908977 0.61444235 0.59511309
0.36036777 0.40506821 0.51988646
0.35103767 0.42799959 0.63289180
0.39939286 0.45708969 0.57662660
0.48719039 0.56727728 0.41068839
0.45399614 0.50904038 0.35048521
0.45638327 0.50546171 0.46887194
0.43315834 0.67100041 0.52306207
0.43498099 0.65685747 0.30112716
0.22104460 0.55134851 0.63355717
0.20130777 0.53228463 0.47784461
0.15829024 0.35099619 0.68712036
0.19421296 0.44708421 0.76079133
0.26869687 0.33528848 0.54792426
0.18963798 0.30356618 0.54337702
0.25040283 0.39333212 0.38149296
0.19548616 0.38005594 0.37545781
0.12345321 0.51860537 0.69545441
0.10095936 0.46503153 0.62198877
0.57144668 0.35940031 0.26402685
0.62619500 0.33274425 0.29040737
0.61317998 0.26487257 0.47745420
0.50772251 0.40286706 0.41900405
0.52559233 0.39133118 0.53110913
0.51002448 0.32098726 0.46589206
0.50474610 0.17471576 0.26383364
0.50471700 0.25200280 0.20510493
0.49362130 0.25069115 0.32123336
0.59297101 0.15154954 0.38398848
0.59142887 0.19753197 0.15342762
0.67448761 0.45225302 0.54130011
0.68412850 0.48061951 0.38395558
0.61591516 0.65180400 0.60458755
0.62706591 0.53672955 0.65963464
0.56323739 0.61503791 0.41630206
0.63003580 0.68455496 0.42657228
0.60767979 0.55810570 0.26896684
0.65567633 0.59998814 0.27483327
0.71760781 0.57233343 0.65223842
0.71322986 0.64870626 0.60719883
position of ions in cartesian coordinates (Angst):
10.53266970 11.10146980 6.32924355
10.91059860 8.92131640 8.52560580
13.66243320 10.79269260 6.17171490
17.72585880 6.55265020 4.64977620
15.80487150 7.39769740 6.95371740
15.42101520 4.55685280 4.02649575
9.95972550 10.43997960 7.99474305
12.18915420 11.94439500 6.26600565
6.80258250 10.11262780 8.33388675
5.13434400 8.45395040 10.18380240
6.68293440 7.13917320 7.84449630
17.58214650 7.22089080 6.40515735
17.24757540 4.77095520 4.38010230
19.57371060 9.61899940 6.91063605
19.30308300 11.79562760 8.97215925
18.38985420 12.31461760 6.13131390
10.06081470 11.64558920 9.12388695
8.37411000 9.99997220 7.87440525
12.23811660 12.83317840 7.69208790
12.19988160 12.96365240 4.94939865
18.44081250 6.24038440 7.42561485
18.26285130 8.72225720 6.48010620
17.70426420 3.99750380 5.79428085
18.14095650 4.03463160 3.18174300
6.21466290 8.53878480 8.80527375
6.71971200 7.38430440 6.13995495
3.70802310 9.41945300 10.07776035
19.10850660 11.24140200 7.31407965
18.72727170 11.92472960 4.48521405
20.88436710 12.19259980 9.51928500
10.51979370 10.29297820 5.57855940
9.78429900 11.84407820 5.99829705
10.77269310 12.28884700 8.92669635
10.81103310 8.10136420 7.79829690
10.53113010 8.55999180 9.49337700
11.98178580 9.14179380 8.64939900
14.61571170 11.34554560 6.16032585
13.61988420 10.18080760 5.25727815
13.69149810 10.10923420 7.03307910
12.99475020 13.42000820 7.84593105
13.04942970 13.13714940 4.51690740
6.63133800 11.02697020 9.50335755
6.03923310 10.64569260 7.16766915
4.74870720 7.01992380 10.30680540
5.82638880 8.94168420 11.41186995
8.06090610 6.70576960 8.21886390
5.68913940 6.07132360 8.15065530
7.51208490 7.86664240 5.72239440
5.86458480 7.60111880 5.63186715
3.70359630 10.37210740 10.43181615
3.02878080 9.30063060 9.32983155
17.14340040 7.18800620 3.96040275
18.78585000 6.65488500 4.35611055
18.39539940 5.29745140 7.16181300
15.23167530 8.05734120 6.28506075
15.76776990 7.82662360 7.96663695
15.30073440 6.41974520 6.98838090
15.14238300 3.49431520 3.95750460
15.14151000 5.04005600 3.07657395
14.80863900 5.01382300 4.81850040
17.78913030 3.03099080 5.75982720
17.74286610 3.95063940 2.30141430
20.23462830 9.04506040 8.11950165
20.52385500 9.61239020 5.75933370
18.47745480 13.03608000 9.06881325
18.81197730 10.73459100 9.89451960
16.89712170 12.30075820 6.24453090
18.90107400 13.69109920 6.39858420
18.23039370 11.16211400 4.03450260
19.67028990 11.99976280 4.12249905
21.52823430 11.44666860 9.78357630
21.39689580 12.97412520 9.10798245
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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 2399
Maximum index for augmentation-charges 4252 (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) : 0.1617897E+04 (-0.4227195E+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 = 14450.68260282
-Hartree energ DENC = -19969.20321810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63818038
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03010292
eigenvalues EBANDS = -933.04079956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.89661480 eV
energy without entropy = 1617.92671772 energy(sigma->0) = 1617.90664911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321154E+04 (-0.1243856E+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 = 14450.68260282
-Hartree energ DENC = -19969.20321810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63818038
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04692471
eigenvalues EBANDS = -2254.27186413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.74257786 eV
energy without entropy = 296.69565315 energy(sigma->0) = 296.72693629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547501E+03 (-0.6510412E+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 = 14450.68260282
-Hartree energ DENC = -19969.20321810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63818038
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01940638
eigenvalues EBANDS = -2908.99443290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.00750923 eV
energy without entropy = -358.02691561 energy(sigma->0) = -358.01397803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7547547E+02 (-0.7516142E+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 = 14450.68260282
-Hartree energ DENC = -19969.20321810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63818038
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027678
eigenvalues EBANDS = -2984.48077520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48298113 eV
energy without entropy = -433.51325791 energy(sigma->0) = -433.49307339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711956E+01 (-0.1709255E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2937341 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -19969.20321810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63818038
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03051237
eigenvalues EBANDS = -2986.19296715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19493749 eV
energy without entropy = -435.22544987 energy(sigma->0) = -435.20510828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606834E+02 (-0.1503428E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3962983 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20396.03916248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98449848
PAW double counting = 10127.08965236 -9981.60611828
entropy T*S EENTRO = 0.04381270
eigenvalues EBANDS = -2533.52358679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12659559 eV
energy without entropy = -389.17040829 energy(sigma->0) = -389.14119983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3518673E+01 (-0.1245469E+01)
number of electron 183.9999981 magnetization
augmentation part 6.1016177 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10416E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20536.34414333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20637347
PAW double counting = 15035.05075102 -14890.28642139
entropy T*S EENTRO = 0.04601456
eigenvalues EBANDS = -2397.20480519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60792246 eV
energy without entropy = -385.65393702 energy(sigma->0) = -385.62326065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1445854E+01 (-0.2456567E+00)
number of electron 183.9999980 magnetization
augmentation part 6.1980299 magnetization
Broyden mixing:
rms(total) = 0.43184E+00 rms(broyden)= 0.43177E+00
rms(prec ) = 0.45065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2618 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20606.97802542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20203149
PAW double counting = 17254.12353393 -17109.56895686
entropy T*S EENTRO = 0.02994127
eigenvalues EBANDS = -2328.89490081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16206797 eV
energy without entropy = -384.19200924 energy(sigma->0) = -384.17204839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5524295E+00 (-0.1037956E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1687800 magnetization
Broyden mixing:
rms(total) = 0.11103E+00 rms(broyden)= 0.11086E+00
rms(prec ) = 0.13056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.3052 1.1079 0.9696 0.9696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20687.47021366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38086516
PAW double counting = 18920.94815942 -18776.69419625
entropy T*S EENTRO = 0.02066051
eigenvalues EBANDS = -2251.71922206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60963846 eV
energy without entropy = -383.63029897 energy(sigma->0) = -383.61652530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7655000E-01 (-0.1377301E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1586904 magnetization
Broyden mixing:
rms(total) = 0.76863E-01 rms(broyden)= 0.76764E-01
rms(prec ) = 0.92891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
2.2342 1.3869 1.0331 1.0331 0.6970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20705.62261753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92695256
PAW double counting = 19012.96599171 -18868.68119693
entropy T*S EENTRO = 0.04461625
eigenvalues EBANDS = -2234.09114294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53308846 eV
energy without entropy = -383.57770471 energy(sigma->0) = -383.54796054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2474715E-01 (-0.3687645E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1555787 magnetization
Broyden mixing:
rms(total) = 0.51257E-01 rms(broyden)= 0.51239E-01
rms(prec ) = 0.66547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
2.2153 1.6695 1.2393 1.2393 1.0037 0.7236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20719.11781416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17834604
PAW double counting = 18993.06453443 -18848.71969518
entropy T*S EENTRO = 0.04839051
eigenvalues EBANDS = -2220.88641138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50834131 eV
energy without entropy = -383.55673183 energy(sigma->0) = -383.52447148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1971114E-01 (-0.3322633E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1539569 magnetization
Broyden mixing:
rms(total) = 0.35155E-01 rms(broyden)= 0.35121E-01
rms(prec ) = 0.47626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
2.4295 2.4295 1.1201 1.1201 0.8816 0.8816 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20739.00618807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57360087
PAW double counting = 18997.55525063 -18853.15242237
entropy T*S EENTRO = 0.05112187
eigenvalues EBANDS = -2201.43430152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48863017 eV
energy without entropy = -383.53975204 energy(sigma->0) = -383.50567079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2972830E-02 (-0.4148857E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1522504 magnetization
Broyden mixing:
rms(total) = 0.51646E-01 rms(broyden)= 0.51433E-01
rms(prec ) = 0.60673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
2.4359 2.4359 1.1357 1.1357 0.9608 0.9608 0.7028 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20752.31714635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78213325
PAW double counting = 18970.73312973 -18826.29264214
entropy T*S EENTRO = 0.05299813
eigenvalues EBANDS = -2188.36843838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48565734 eV
energy without entropy = -383.53865546 energy(sigma->0) = -383.50332338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1611281E-02 (-0.1690569E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1501638 magnetization
Broyden mixing:
rms(total) = 0.20825E-01 rms(broyden)= 0.20669E-01
rms(prec ) = 0.29545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2475
2.6823 2.6823 1.0971 1.0971 0.9668 0.9668 0.8389 0.6096 0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20755.51904961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82662676
PAW double counting = 18967.97829752 -18823.53612876
entropy T*S EENTRO = 0.05154702
eigenvalues EBANDS = -2185.20964742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48404606 eV
energy without entropy = -383.53559308 energy(sigma->0) = -383.50122840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4221215E-02 (-0.4386001E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1502037 magnetization
Broyden mixing:
rms(total) = 0.19110E-01 rms(broyden)= 0.19083E-01
rms(prec ) = 0.26148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
3.0370 2.5625 1.2129 1.2129 1.0334 1.0334 0.8658 0.8658 0.5929 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20764.45053840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94714121
PAW double counting = 18952.93522382 -18808.47268700
entropy T*S EENTRO = 0.05226536
eigenvalues EBANDS = -2176.42398067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48826727 eV
energy without entropy = -383.54053263 energy(sigma->0) = -383.50568906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8718884E-02 (-0.5481503E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1489687 magnetization
Broyden mixing:
rms(total) = 0.26952E-01 rms(broyden)= 0.26834E-01
rms(prec ) = 0.32054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
3.4599 2.4886 1.2748 1.2748 1.0799 1.0799 1.0605 0.7131 0.7131 0.4276
0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20771.31197536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02542794
PAW double counting = 18946.15322966 -18801.68678410
entropy T*S EENTRO = 0.05079978
eigenvalues EBANDS = -2169.65199247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49698616 eV
energy without entropy = -383.54778593 energy(sigma->0) = -383.51391941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6883069E-02 (-0.8269250E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1490111 magnetization
Broyden mixing:
rms(total) = 0.19189E-01 rms(broyden)= 0.19017E-01
rms(prec ) = 0.22924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
4.0328 2.4583 1.9918 1.3143 1.0525 1.0525 0.8406 0.8406 0.8226 0.8226
0.3531 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20776.47197049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07040841
PAW double counting = 18937.92542400 -18793.45446764
entropy T*S EENTRO = 0.05273419
eigenvalues EBANDS = -2164.55030611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50386922 eV
energy without entropy = -383.55660342 energy(sigma->0) = -383.52144729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1197284E-01 (-0.3697782E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1488071 magnetization
Broyden mixing:
rms(total) = 0.61853E-02 rms(broyden)= 0.61147E-02
rms(prec ) = 0.84323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
5.1286 2.5401 2.2031 1.2772 1.1119 1.1119 1.1239 1.1239 0.7963 0.7224
0.7224 0.3563 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20782.96051174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10868724
PAW double counting = 18931.60176678 -18787.12935415
entropy T*S EENTRO = 0.05163145
eigenvalues EBANDS = -2158.11237006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51584207 eV
energy without entropy = -383.56747352 energy(sigma->0) = -383.53305255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9107719E-02 (-0.1684577E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1485360 magnetization
Broyden mixing:
rms(total) = 0.52739E-02 rms(broyden)= 0.52677E-02
rms(prec ) = 0.64440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
5.4681 2.6627 2.2952 1.6022 1.0951 1.0951 1.1449 1.1449 0.8017 0.8017
0.6846 0.5904 0.3563 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20786.96923889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12489682
PAW double counting = 18928.20724847 -18783.73310615
entropy T*S EENTRO = 0.05155110
eigenvalues EBANDS = -2154.13060956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52494979 eV
energy without entropy = -383.57650089 energy(sigma->0) = -383.54213349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5972951E-02 (-0.5306252E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1483227 magnetization
Broyden mixing:
rms(total) = 0.40564E-02 rms(broyden)= 0.40486E-02
rms(prec ) = 0.49047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
6.0407 2.7692 2.4760 1.4308 1.4308 1.1867 1.0275 1.0275 0.8803 0.8803
0.6657 0.6657 0.6526 0.3553 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20788.02024489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12043950
PAW double counting = 18931.51925154 -18787.04576584
entropy T*S EENTRO = 0.05152386
eigenvalues EBANDS = -2153.08043533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53092274 eV
energy without entropy = -383.58244660 energy(sigma->0) = -383.54809736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3288015E-02 (-0.1684199E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1483277 magnetization
Broyden mixing:
rms(total) = 0.37071E-02 rms(broyden)= 0.37060E-02
rms(prec ) = 0.44111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
6.6433 3.0398 2.3615 1.5918 1.5918 1.0813 1.0813 1.1180 0.8535 0.8535
0.9355 0.9355 0.6471 0.6471 0.3558 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20788.69639936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11863321
PAW double counting = 18934.31292382 -18789.83891486
entropy T*S EENTRO = 0.05150878
eigenvalues EBANDS = -2152.40627077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53421075 eV
energy without entropy = -383.58571954 energy(sigma->0) = -383.55138035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3828272E-02 (-0.1649141E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1484572 magnetization
Broyden mixing:
rms(total) = 0.16748E-02 rms(broyden)= 0.16667E-02
rms(prec ) = 0.20834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
7.2349 3.4810 2.3036 2.3036 1.4556 1.2435 1.2435 1.1483 0.9452 0.9452
0.8744 0.8744 0.7958 0.7672 0.5950 0.3558 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.11376971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11073674
PAW double counting = 18935.89299403 -18791.41782044
entropy T*S EENTRO = 0.05163907
eigenvalues EBANDS = -2151.98612713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53803903 eV
energy without entropy = -383.58967809 energy(sigma->0) = -383.55525205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2934457E-02 (-0.1647935E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1483824 magnetization
Broyden mixing:
rms(total) = 0.13938E-02 rms(broyden)= 0.13869E-02
rms(prec ) = 0.16315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
7.6906 3.9864 2.3505 2.3505 1.4977 1.4977 1.1660 1.1660 1.0502 1.0502
0.8765 0.8765 0.7963 0.7963 0.7483 0.6140 0.3558 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.37482099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10621584
PAW double counting = 18937.72735799 -18793.25193487
entropy T*S EENTRO = 0.05169823
eigenvalues EBANDS = -2151.72379811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54097348 eV
energy without entropy = -383.59267172 energy(sigma->0) = -383.55820623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9371049E-03 (-0.3735162E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1482962 magnetization
Broyden mixing:
rms(total) = 0.55365E-03 rms(broyden)= 0.55149E-03
rms(prec ) = 0.70613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6582
7.9466 4.3232 2.4698 2.4698 1.5774 1.5774 1.3313 1.3313 0.9999 0.9999
0.8981 0.8981 1.0151 0.8585 0.8585 0.7262 0.6113 0.3558 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.45840554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10429057
PAW double counting = 18937.46438674 -18792.98919673
entropy T*S EENTRO = 0.05165154
eigenvalues EBANDS = -2151.63894559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54191059 eV
energy without entropy = -383.59356213 energy(sigma->0) = -383.55912777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.6183899E-03 (-0.2343064E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483022 magnetization
Broyden mixing:
rms(total) = 0.53660E-03 rms(broyden)= 0.53518E-03
rms(prec ) = 0.63808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
8.3344 4.9473 2.6118 2.6118 1.6965 1.6965 1.2976 1.2976 1.1665 1.0760
1.0760 0.8916 0.8916 0.8988 0.8988 0.7376 0.7376 0.6091 0.3558 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.47327514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10298915
PAW double counting = 18936.75570700 -18792.28049475
entropy T*S EENTRO = 0.05168529
eigenvalues EBANDS = -2151.62344894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54252898 eV
energy without entropy = -383.59421427 energy(sigma->0) = -383.55975741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2698318E-03 (-0.9660399E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483052 magnetization
Broyden mixing:
rms(total) = 0.30107E-03 rms(broyden)= 0.30059E-03
rms(prec ) = 0.35978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
8.4500 5.1053 2.6929 2.6929 1.8059 1.8059 1.3273 1.3273 1.1529 1.1529
1.1414 0.9921 0.9921 0.8832 0.8832 0.7748 0.7748 0.7185 0.6108 0.3558
0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.49482830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10288016
PAW double counting = 18936.66351129 -18792.18828080
entropy T*S EENTRO = 0.05166102
eigenvalues EBANDS = -2151.60205059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54279881 eV
energy without entropy = -383.59445983 energy(sigma->0) = -383.56001915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1244603E-03 (-0.4783652E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483095 magnetization
Broyden mixing:
rms(total) = 0.34385E-03 rms(broyden)= 0.34347E-03
rms(prec ) = 0.40280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
8.6430 5.3942 3.1233 2.5099 1.8156 1.5599 1.5599 1.3663 1.3663 1.0591
1.0591 1.0613 1.0613 0.8991 0.8991 0.8645 0.8645 0.7381 0.7381 0.6108
0.3558 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.50149522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10297173
PAW double counting = 18936.44013282 -18791.96490802
entropy T*S EENTRO = 0.05167176
eigenvalues EBANDS = -2151.59560476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54292327 eV
energy without entropy = -383.59459503 energy(sigma->0) = -383.56014719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6225567E-04 (-0.2291988E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483014 magnetization
Broyden mixing:
rms(total) = 0.11017E-03 rms(broyden)= 0.10781E-03
rms(prec ) = 0.14051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7584
8.7228 5.7404 3.3203 2.3653 2.3653 1.6038 1.6038 1.5274 1.5274 1.1832
1.1832 1.0359 1.0359 0.8973 0.8973 1.0178 0.8526 0.8526 0.7432 0.7432
0.6112 0.3558 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.50904546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10314102
PAW double counting = 18936.33386452 -18791.85866510
entropy T*S EENTRO = 0.05165110
eigenvalues EBANDS = -2151.58824004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54298553 eV
energy without entropy = -383.59463663 energy(sigma->0) = -383.56020256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5257146E-04 (-0.2055128E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1482907 magnetization
Broyden mixing:
rms(total) = 0.86768E-04 rms(broyden)= 0.86488E-04
rms(prec ) = 0.10517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7909
8.8409 6.1726 3.9163 2.6633 2.5082 1.6641 1.6641 1.3427 1.3427 1.2517
1.2517 1.2681 0.9906 0.9906 0.9008 0.9008 0.9080 0.9080 0.7695 0.7695
0.7329 0.6113 0.3558 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.51254851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10323617
PAW double counting = 18936.39900721 -18791.92385508
entropy T*S EENTRO = 0.05165368
eigenvalues EBANDS = -2151.58483998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54303810 eV
energy without entropy = -383.59469178 energy(sigma->0) = -383.56025599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1944959E-04 (-0.9842201E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1482895 magnetization
Broyden mixing:
rms(total) = 0.50068E-04 rms(broyden)= 0.50006E-04
rms(prec ) = 0.59956E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7884
8.8790 6.2448 3.9838 2.5863 2.5863 1.7908 1.7908 1.4652 1.4652 1.3459
1.2168 1.2168 0.9892 0.9892 0.8997 0.8997 0.9965 0.9965 0.8325 0.8325
0.7395 0.7395 0.6111 0.3558 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.51065251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10310443
PAW double counting = 18936.35407129 -18791.87891424
entropy T*S EENTRO = 0.05165541
eigenvalues EBANDS = -2151.58663035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54305755 eV
energy without entropy = -383.59471296 energy(sigma->0) = -383.56027602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7908966E-05 (-0.3650763E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1482895 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.68260282
-Hartree energ DENC = -20789.50882355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10300898
PAW double counting = 18936.36769486 -18791.89251866
entropy T*S EENTRO = 0.05165334
eigenvalues EBANDS = -2151.58838885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54306546 eV
energy without entropy = -383.59471880 energy(sigma->0) = -383.56028324
--------------------------------------------------------------------------------------------------------
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 -57.6059 2 -57.5303 3 -57.8953 4 -57.6705 5 -57.6028
6 -58.0169 7 -93.1814 8 -93.4662 9 -93.3305 10 -93.0540
11 -93.0047 12 -93.2086 13 -93.5775 14 -93.2226 15 -93.0247
16 -93.0314 17 -79.4819 18 -79.9429 19 -80.3969 20 -80.1487
21 -79.5375 22 -79.8633 23 -80.4979 24 -80.2744 25 -72.2321
26 -72.4042 27 -72.5522 28 -72.0667 29 -72.3674 30 -72.5342
31 -41.7098 32 -41.6300 33 -43.5430 34 -41.3434 35 -41.2901
36 -41.3712 37 -41.6834 38 -41.7136 39 -41.6628 40 -44.7548
41 -44.5794 42 -40.0879 43 -39.9880 44 -40.0515 45 -40.0478
46 -39.9532 47 -40.0337 48 -43.1085 49 -43.1195 50 -43.2423
51 -43.2518 52 -41.7952 53 -41.7002 54 -43.6079 55 -41.4302
56 -41.3719 57 -41.4462 58 -41.8025 59 -41.8522 60 -41.7864
61 -44.8078 62 -44.7025 63 -40.0176 64 -39.9357 65 -40.0842
66 -40.0438 67 -40.0247 68 -40.0192 69 -43.1304 70 -43.1451
71 -43.1928 72 -43.1968
E-fermi : -5.3998 XC(G=0): -1.0427 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0565 2.00000
2 -24.9104 2.00000
3 -24.4912 2.00000
4 -24.4051 2.00000
5 -24.2251 2.00000
6 -24.2197 2.00000
7 -23.6987 2.00000
8 -23.6913 2.00000
9 -20.7329 2.00000
10 -20.7054 2.00000
11 -20.5453 2.00000
12 -20.5392 2.00000
13 -19.7864 2.00000
14 -19.7186 2.00000
15 -17.3049 2.00000
16 -17.2088 2.00000
17 -16.8108 2.00000
18 -16.7271 2.00000
19 -16.4088 2.00000
20 -16.3490 2.00000
21 -13.7545 2.00000
22 -13.7058 2.00000
23 -13.4263 2.00000
24 -13.3378 2.00000
25 -13.0180 2.00000
26 -12.9367 2.00000
27 -12.5248 2.00000
28 -12.4106 2.00000
29 -12.3818 2.00000
30 -12.3610 2.00000
31 -11.7865 2.00000
32 -11.7777 2.00000
33 -11.6510 2.00000
34 -11.5961 2.00000
35 -11.5304 2.00000
36 -11.5155 2.00000
37 -10.6667 2.00000
38 -10.6588 2.00000
39 -10.2878 2.00000
40 -10.2157 2.00000
41 -10.0099 2.00000
42 -9.9730 2.00000
43 -9.8653 2.00000
44 -9.8498 2.00000
45 -9.7829 2.00000
46 -9.7727 2.00000
47 -9.6836 2.00000
48 -9.6160 2.00000
49 -9.4985 2.00000
50 -9.4658 2.00000
51 -9.3842 2.00000
52 -9.3383 2.00000
53 -9.2519 2.00000
54 -9.1971 2.00000
55 -9.1347 2.00000
56 -9.1111 2.00000
57 -8.8350 2.00000
58 -8.8239 2.00000
59 -8.7462 2.00000
60 -8.6616 2.00000
61 -8.6073 2.00000
62 -8.5129 2.00000
63 -8.2879 2.00000
64 -8.2522 2.00000
65 -8.1768 2.00000
66 -8.1624 2.00000
67 -8.0186 2.00000
68 -7.9899 2.00000
69 -7.8427 2.00000
70 -7.7796 2.00000
71 -7.6717 2.00000
72 -7.5953 2.00000
73 -7.4539 2.00000
74 -7.3750 2.00000
75 -7.2951 2.00000
76 -7.2933 2.00000
77 -7.2164 2.00000
78 -7.0780 2.00000
79 -7.0696 2.00000
80 -7.0490 2.00000
81 -6.8814 2.00000
82 -6.8136 2.00000
83 -6.7344 2.00000
84 -6.6386 2.00000
85 -6.3079 2.00000
86 -6.2168 2.00000
87 -6.0380 2.00006
88 -6.0134 2.00013
89 -5.6243 2.06721
90 -5.6217 2.06615
91 -5.5599 1.98033
92 -5.5308 1.88612
93 -0.9117 -0.00000
94 -0.7216 -0.00000
95 -0.4996 -0.00000
96 -0.4787 -0.00000
97 -0.3094 -0.00000
98 -0.2723 -0.00000
99 -0.0996 -0.00000
100 -0.0510 0.00000
101 0.0594 0.00000
102 0.1973 0.00000
103 0.2308 0.00000
104 0.2573 0.00000
105 0.3008 0.00000
106 0.3542 0.00000
107 0.4027 0.00000
108 0.4227 0.00000
109 0.4818 0.00000
110 0.4941 0.00000
111 0.5203 0.00000
112 0.5845 0.00000
113 0.5978 0.00000
114 0.6728 0.00000
115 0.7030 0.00000
116 0.7118 0.00000
117 0.7343 0.00000
118 0.7820 0.00000
119 0.8067 0.00000
120 0.8242 0.00000
121 0.8603 0.00000
122 0.8796 0.00000
123 0.9204 0.00000
124 0.9242 0.00000
125 1.0014 0.00000
126 1.0264 0.00000
127 1.0580 0.00000
128 1.0692 0.00000
129 1.0778 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 -18.653
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 0.010
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.593 -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 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3021.21868 5440.86070 5988.59082 977.08894 1041.45184 -850.10573
Hartree 5103.41691 7466.80659 8219.27986 744.97874 877.08801 -810.98716
E(xc) -724.02112 -723.56854 -724.03991 0.71716 0.39911 0.00928
Local -10104.86131-14870.47047-16212.50828 -1679.29273 -1905.07715 1673.67363
n-local -63.44006 -63.58208 -66.42297 0.29504 0.64696 1.18957
augment 10.06210 9.32586 11.91575 -2.13950 -0.62973 -0.49732
Kinetic 2733.74905 2716.66764 2758.70236 -41.44446 -13.85615 -13.11027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1130067 -11.1975542 -11.7196316 0.2031945 0.0228988 0.1719922
in kB -1.9783341 -1.9933853 -2.0863253 0.0361726 0.0040764 0.0306180
external PRESSURE = -2.0193483 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 0.299E+02 0.111E+03 -.198E+02 -.307E+02 -.118E+03 0.318E+01 0.838E+00 0.761E+01 0.110E-04 0.180E-04 0.362E-04
-.558E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.137E-04 0.749E-04 -.904E-05
-.684E+02 0.227E+01 0.334E+02 0.704E+02 -.229E+01 -.357E+02 -.196E+01 0.105E-01 0.237E+01 -.330E-04 0.557E-04 0.477E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.531E+02 0.264E+02 0.170E+01 -.255E+01 -.255E+00 0.570E-04 -.607E-04 -.328E-04
0.239E+01 0.148E+02 -.516E+02 -.342E+01 -.170E+02 0.535E+02 0.104E+01 0.220E+01 -.193E+01 0.403E-04 0.506E-04 -.612E-04
0.258E+02 -.316E+02 0.125E+01 -.288E+02 0.315E+02 -.101E+01 0.298E+01 0.151E-01 -.228E+00 0.639E-04 -.183E-04 0.162E-04
-.227E+02 -.637E+02 0.758E+00 0.238E+02 0.665E+02 -.215E+00 -.103E+01 -.285E+01 -.523E+00 -.348E-05 -.904E-04 0.282E-04
0.208E+02 0.337E+02 0.656E+02 -.245E+02 -.391E+02 -.688E+02 0.359E+01 0.535E+01 0.326E+01 0.322E-05 0.297E-04 0.460E-04
-.889E+02 -.245E+02 0.533E+02 0.958E+02 0.251E+02 -.561E+02 -.675E+01 -.627E+00 0.266E+01 -.517E-04 -.127E-04 0.641E-04
-.777E+02 0.418E+02 -.375E+02 0.821E+02 -.470E+02 0.395E+02 -.448E+01 0.520E+01 -.196E+01 -.152E-03 0.124E-03 -.863E-04
-.667E+02 -.721E+02 0.138E+02 0.702E+02 0.775E+02 -.165E+02 -.355E+01 -.550E+01 0.277E+01 -.133E-03 -.162E-03 0.424E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.220E+02 0.918E+02 -.455E-12 0.185E-12 -.327E-12 0.427E+02 -.220E+02 -.918E+02 0.405E-02 0.183E-02 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53267 11.10147 6.32924 -0.012069 -0.001511 0.001320
10.91060 8.92132 8.52561 -0.005631 -0.003392 0.002238
13.66243 10.79269 6.17171 -0.010339 0.003220 0.001969
17.72586 6.55265 4.64978 -0.006178 -0.012711 0.001449
15.80487 7.39770 6.95372 -0.006109 -0.003378 0.000610
15.42102 4.55685 4.02650 -0.002842 -0.006805 -0.001438
9.95973 10.43998 7.99474 0.052139 0.025646 0.003751
12.18915 11.94440 6.26601 0.018973 0.013872 -0.007170
6.80258 10.11263 8.33389 0.056445 0.022152 -0.021410
5.13434 8.45395 10.18380 0.000343 -0.004366 0.018790
6.68293 7.13917 7.84450 0.009719 -0.019276 -0.006007
17.58215 7.22089 6.40516 0.019352 0.044813 -0.010947
17.24758 4.77096 4.38010 0.003075 0.027656 0.001810
19.57371 9.61900 6.91064 -0.005763 0.052590 -0.044026
19.30308 11.79563 8.97216 -0.218819 -0.090623 -0.134608
18.38985 12.31462 6.13131 0.052488 -0.022650 -0.230095
10.06081 11.64559 9.12389 -0.031265 -0.035195 0.000424
8.37411 9.99997 7.87441 -0.078697 -0.009493 0.011458
12.23812 12.83318 7.69209 -0.022924 -0.013701 -0.003595
12.19988 12.96365 4.94940 -0.040319 -0.013670 0.031259
18.44081 6.24038 7.42561 0.001274 -0.042858 0.000597
18.26285 8.72226 6.48011 -0.023867 -0.040988 0.010380
17.70426 3.99750 5.79428 0.003443 -0.011040 0.005592
18.14096 4.03463 3.18174 -0.003950 -0.004170 -0.036354
6.21466 8.53878 8.80527 -0.006188 0.005420 -0.006171
6.71971 7.38430 6.13995 -0.027660 0.005511 0.000657
3.70802 9.41945 10.07776 -0.006730 -0.007014 -0.017904
19.10851 11.24140 7.31408 0.063867 0.001022 0.165596
18.72727 11.92473 4.48521 -0.211000 0.066540 0.200188
20.88437 12.19260 9.51929 0.282709 0.059855 -0.005841
10.51979 10.29298 5.57856 0.001341 -0.001422 -0.000265
9.78430 11.84408 5.99830 0.000628 -0.003043 0.002420
10.77269 12.28885 8.92670 0.022440 0.017331 -0.008706
10.81103 8.10136 7.79830 -0.000074 -0.004935 -0.000611
10.53113 8.55999 9.49338 0.000248 -0.002003 0.002070
11.98179 9.14179 8.64940 0.000004 0.000597 -0.000599
14.61571 11.34555 6.16033 0.002047 0.004637 0.000275
13.61988 10.18081 5.25728 0.000302 -0.000087 -0.002484
13.69150 10.10923 7.03308 -0.000750 0.000126 0.002275
12.99475 13.42001 7.84593 0.013052 0.014040 0.000796
13.04943 13.13715 4.51691 0.032891 0.004608 -0.017460
6.63134 11.02697 9.50336 -0.003587 -0.003792 -0.000432
6.03923 10.64569 7.16767 -0.003111 -0.004182 0.000598
4.74871 7.01992 10.30681 -0.000756 -0.000995 0.003748
5.82639 8.94168 11.41187 0.002331 0.002953 -0.009354
8.06091 6.70577 8.21886 -0.006225 0.004444 -0.002777
5.68914 6.07132 8.15066 -0.001520 0.000563 -0.003229
7.51208 7.86664 5.72239 0.003960 0.001440 -0.006332
5.86458 7.60112 5.63187 0.013887 -0.002457 0.004899
3.70360 10.37211 10.43182 0.000991 0.008943 0.002107
3.02878 9.30063 9.32983 0.008065 0.001838 0.012201
17.14340 7.18801 3.96040 0.003159 0.002742 0.004206
18.78585 6.65488 4.35611 -0.001638 0.002787 0.001845
18.39540 5.29745 7.16181 0.001706 0.024648 0.006934
15.23168 8.05734 6.28506 0.004025 0.003433 -0.001709
15.76777 7.82662 7.96664 -0.000557 0.000518 -0.000066
15.30073 6.41975 6.98838 -0.003811 -0.000571 -0.000413
15.14238 3.49432 3.95750 0.003683 -0.004084 -0.000042
15.14151 5.04006 3.07657 -0.002273 -0.002494 0.000940
14.80864 5.01382 4.81850 0.002446 -0.002972 0.003703
17.78913 3.03099 5.75983 0.006307 0.005622 -0.003608
17.74287 3.95064 2.30141 0.013403 0.003704 0.024314
20.23463 9.04506 8.11950 0.009758 -0.006337 0.018142
20.52385 9.61239 5.75933 0.003364 -0.007014 0.008496
18.47745 13.03608 9.06881 0.008690 0.014455 0.011088
18.81198 10.73459 9.89452 0.012134 0.000012 0.021901
16.89712 12.30076 6.24453 0.003247 0.001957 0.012158
18.90107 13.69110 6.39858 0.000433 0.004784 0.019507
18.23039 11.16211 4.03450 -0.019156 -0.043886 -0.022235
19.67029 11.99976 4.12250 0.163449 0.000748 -0.062368
21.52823 11.44667 9.78358 -0.065660 0.070402 -0.015629
21.39690 12.97413 9.10798 -0.072352 -0.092516 0.061173
-----------------------------------------------------------------------------------
total drift: -0.002363 -0.031798 0.019012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5430654551 eV
energy without entropy= -383.5947187960 energy(sigma->0) = -383.56028324
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 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 1.960
8 0.672 0.959 0.316 1.947
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.680 0.981 0.235 1.895
12 0.667 0.959 0.334 1.961
13 0.672 0.958 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.238 1.899
16 0.679 0.978 0.239 1.895
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.961 2.242 0.014 3.217
30 0.965 2.231 0.014 3.210
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 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 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 0.155
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 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. 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): 296.803
User time (sec): 292.396
System time (sec): 4.407
Elapsed time (sec): 297.230
Maximum memory used (kb): 2840100.
Average memory used (kb): N/A
Minor page faults: 243094
Major page faults: 0
Voluntary context switches: 4860