iterations/neb0_image08_iter33_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:03:07
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.222 0.526 0.337- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.274 0.395 0.288- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.144 0.454 0.238- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.643 0.642 0.476- 53 1.10 52 1.10 12 1.85 13 1.86
5 0.551 0.585 0.494- 57 1.10 55 1.11 56 1.12 12 1.84
6 0.588 0.777 0.475- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.276 0.489 0.295- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.175 0.534 0.256- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.367 0.538 0.371- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.452 0.471 0.362- 45 1.48 44 1.51 25 1.73 27 1.76
11 0.381 0.420 0.497- 47 1.50 46 1.50 26 1.72 25 1.76
12 0.604 0.578 0.433- 22 1.64 21 1.66 5 1.84 4 1.85
13 0.637 0.728 0.430- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.629 0.423 0.424- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.564 0.322 0.354- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.559 0.368 0.549- 67 1.49 68 1.49 29 1.72 28 1.77
17 0.288 0.521 0.197- 33 0.98 7 1.65
18 0.315 0.510 0.367- 9 1.65 7 1.65
19 0.200 0.560 0.162- 40 0.97 8 1.68
20 0.140 0.595 0.283- 41 0.97 8 1.67
21 0.595 0.586 0.324- 54 0.98 12 1.66
22 0.621 0.501 0.452- 14 1.64 12 1.64
23 0.632 0.716 0.320- 61 0.97 13 1.68
24 0.684 0.770 0.446- 62 0.97 13 1.66
25 0.400 0.473 0.411- 10 1.73 9 1.75 11 1.76
26 0.352 0.458 0.582- 49 1.02 48 1.02 11 1.72
27 0.464 0.557 0.354- 51 1.02 50 1.06 10 1.76
28 0.584 0.371 0.442- 14 1.74 15 1.75 16 1.77
29 0.595 0.387 0.635- 70 1.02 69 1.02 16 1.72
30 0.599 0.259 0.316- 71 1.02 72 1.02 15 1.73
31 0.210 0.497 0.396- 1 1.10
32 0.230 0.576 0.361- 1 1.11
33 0.263 0.542 0.167- 17 0.98
34 0.269 0.372 0.354- 2 1.10
35 0.306 0.376 0.262- 2 1.10
36 0.247 0.378 0.244- 2 1.10
37 0.117 0.461 0.188- 3 1.10
38 0.128 0.437 0.301- 3 1.10
39 0.166 0.414 0.215- 3 1.10
40 0.181 0.583 0.119- 19 0.97
41 0.112 0.583 0.309- 20 0.97
42 0.383 0.558 0.281- 9 1.49
43 0.366 0.597 0.433- 9 1.50
44 0.480 0.426 0.420- 10 1.51
45 0.457 0.448 0.268- 10 1.48
46 0.350 0.370 0.456- 11 1.50
47 0.421 0.386 0.535- 11 1.50
48 0.321 0.475 0.570- 26 1.02
49 0.368 0.489 0.626- 26 1.02
50 0.495 0.565 0.325- 27 1.06
51 0.462 0.580 0.415- 27 1.02
52 0.635 0.642 0.548- 4 1.10
53 0.678 0.624 0.465- 4 1.10
54 0.607 0.626 0.297- 21 0.98
55 0.550 0.579 0.567- 5 1.11
56 0.537 0.538 0.464- 5 1.12
57 0.531 0.628 0.473- 5 1.10
58 0.588 0.828 0.446- 6 1.10
59 0.590 0.783 0.548- 6 1.10
60 0.556 0.753 0.460- 6 1.10
61 0.640 0.753 0.282- 23 0.97
62 0.684 0.804 0.491- 24 0.97
63 0.641 0.418 0.327- 14 1.50
64 0.669 0.403 0.479- 14 1.49
65 0.522 0.290 0.387- 15 1.49
66 0.556 0.365 0.274- 15 1.50
67 0.522 0.418 0.557- 16 1.49
68 0.542 0.298 0.561- 16 1.49
69 0.601 0.435 0.651- 29 1.02
70 0.622 0.358 0.649- 29 1.02
71 0.624 0.271 0.272- 30 1.02
72 0.609 0.222 0.357- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221877520 0.525631930 0.337016500
0.273896650 0.395354130 0.288405700
0.143719170 0.454451600 0.238306750
0.643080010 0.641947750 0.475742050
0.550507200 0.584552630 0.493957190
0.588452760 0.777085380 0.475304690
0.275620940 0.488538520 0.295085240
0.175281380 0.534140290 0.256096400
0.366624840 0.537888540 0.370611290
0.451985440 0.470913080 0.361512970
0.380991380 0.420067530 0.496702910
0.603743120 0.578419500 0.433484790
0.636822590 0.727859510 0.430200820
0.629467290 0.423180070 0.424373240
0.564306820 0.322086380 0.353969880
0.559174550 0.368046690 0.549125850
0.288308060 0.521207150 0.197082580
0.314980010 0.509804630 0.366700830
0.199765480 0.560441340 0.161951750
0.139851170 0.594983940 0.283422180
0.594824830 0.585819880 0.324451440
0.620608330 0.501400550 0.451602990
0.632013200 0.715975000 0.320055020
0.684024590 0.769847740 0.445543410
0.400107610 0.473072940 0.411301190
0.352280790 0.458232060 0.582157210
0.463504160 0.557229720 0.354155450
0.583732830 0.371436460 0.442241150
0.594772110 0.386743260 0.635265900
0.598984410 0.259414280 0.315903840
0.210317620 0.497041630 0.395543620
0.229879620 0.576450660 0.361109620
0.262948380 0.541831230 0.166537800
0.268684220 0.372283920 0.354144020
0.305585730 0.376264810 0.261633190
0.247118430 0.378409990 0.243639090
0.117186540 0.460712890 0.188307800
0.128138830 0.436820000 0.300546940
0.166018910 0.414474940 0.214778150
0.181129420 0.583105810 0.118696060
0.111502970 0.582518520 0.309308430
0.382870150 0.557546710 0.280738700
0.366383330 0.596709960 0.432590270
0.480177150 0.426413340 0.420146300
0.456793230 0.447683130 0.268194930
0.349604920 0.370219240 0.456260780
0.421205240 0.386436230 0.534971760
0.320755930 0.475215030 0.570458840
0.368330020 0.489161140 0.625550320
0.495056000 0.565463850 0.324787480
0.461648260 0.579584540 0.415447730
0.635381790 0.641824550 0.547757400
0.677507500 0.624337680 0.464504740
0.607490390 0.626045750 0.297145680
0.549880290 0.579383200 0.567323870
0.536961140 0.537731790 0.464032550
0.531142890 0.628184210 0.472611720
0.587648010 0.827560550 0.445882110
0.590441240 0.782840860 0.548203770
0.556279980 0.753186380 0.460143680
0.639541990 0.753425800 0.281728310
0.684009140 0.804110710 0.491286950
0.640648960 0.418471150 0.326946060
0.668620860 0.402984340 0.479144780
0.522414060 0.290228830 0.386737240
0.555984420 0.365333560 0.274230690
0.522385820 0.417558280 0.557453070
0.541857300 0.298494870 0.560502040
0.600762860 0.435489540 0.650824010
0.621738870 0.357740180 0.649277690
0.623698340 0.270628810 0.271976410
0.608637880 0.221621880 0.356972320
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)
0.22187752 0.52563193 0.33701650
0.27389665 0.39535413 0.28840570
0.14371917 0.45445160 0.23830675
0.64308001 0.64194775 0.47574205
0.55050720 0.58455263 0.49395719
0.58845276 0.77708538 0.47530469
0.27562094 0.48853852 0.29508524
0.17528138 0.53414029 0.25609640
0.36662484 0.53788854 0.37061129
0.45198544 0.47091308 0.36151297
0.38099138 0.42006753 0.49670291
0.60374312 0.57841950 0.43348479
0.63682259 0.72785951 0.43020082
0.62946729 0.42318007 0.42437324
0.56430682 0.32208638 0.35396988
0.55917455 0.36804669 0.54912585
0.28830806 0.52120715 0.19708258
0.31498001 0.50980463 0.36670083
0.19976548 0.56044134 0.16195175
0.13985117 0.59498394 0.28342218
0.59482483 0.58581988 0.32445144
0.62060833 0.50140055 0.45160299
0.63201320 0.71597500 0.32005502
0.68402459 0.76984774 0.44554341
0.40010761 0.47307294 0.41130119
0.35228079 0.45823206 0.58215721
0.46350416 0.55722972 0.35415545
0.58373283 0.37143646 0.44224115
0.59477211 0.38674326 0.63526590
0.59898441 0.25941428 0.31590384
0.21031762 0.49704163 0.39554362
0.22987962 0.57645066 0.36110962
0.26294838 0.54183123 0.16653780
0.26868422 0.37228392 0.35414402
0.30558573 0.37626481 0.26163319
0.24711843 0.37840999 0.24363909
0.11718654 0.46071289 0.18830780
0.12813883 0.43682000 0.30054694
0.16601891 0.41447494 0.21477815
0.18112942 0.58310581 0.11869606
0.11150297 0.58251852 0.30930843
0.38287015 0.55754671 0.28073870
0.36638333 0.59670996 0.43259027
0.48017715 0.42641334 0.42014630
0.45679323 0.44768313 0.26819493
0.34960492 0.37021924 0.45626078
0.42120524 0.38643623 0.53497176
0.32075593 0.47521503 0.57045884
0.36833002 0.48916114 0.62555032
0.49505600 0.56546385 0.32478748
0.46164826 0.57958454 0.41544773
0.63538179 0.64182455 0.54775740
0.67750750 0.62433768 0.46450474
0.60749039 0.62604575 0.29714568
0.54988029 0.57938320 0.56732387
0.53696114 0.53773179 0.46403255
0.53114289 0.62818421 0.47261172
0.58764801 0.82756055 0.44588211
0.59044124 0.78284086 0.54820377
0.55627998 0.75318638 0.46014368
0.63954199 0.75342580 0.28172831
0.68400914 0.80411071 0.49128695
0.64064896 0.41847115 0.32694606
0.66862086 0.40298434 0.47914478
0.52241406 0.29022883 0.38673724
0.55598442 0.36533356 0.27423069
0.52238582 0.41755828 0.55745307
0.54185730 0.29849487 0.56050204
0.60076286 0.43548954 0.65082401
0.62173887 0.35774018 0.64927769
0.62369834 0.27062881 0.27197641
0.60863788 0.22162188 0.35697232
position of ions in cartesian coordinates (Angst):
6.65632560 10.51263860 5.05524750
8.21689950 7.90708260 4.32608550
4.31157510 9.08903200 3.57460125
19.29240030 12.83895500 7.13613075
16.51521600 11.69105260 7.40935785
17.65358280 15.54170760 7.12957035
8.26862820 9.77077040 4.42627860
5.25844140 10.68280580 3.84144600
10.99874520 10.75777080 5.55916935
13.55956320 9.41826160 5.42269455
11.42974140 8.40135060 7.45054365
18.11229360 11.56839000 6.50227185
19.10467770 14.55719020 6.45301230
18.88401870 8.46360140 6.36559860
16.92920460 6.44172760 5.30954820
16.77523650 7.36093380 8.23688775
8.64924180 10.42414300 2.95623870
9.44940030 10.19609260 5.50051245
5.99296440 11.20882680 2.42927625
4.19553510 11.89967880 4.25133270
17.84474490 11.71639760 4.86677160
18.61824990 10.02801100 6.77404485
18.96039600 14.31950000 4.80082530
20.52073770 15.39695480 6.68315115
12.00322830 9.46145880 6.16951785
10.56842370 9.16464120 8.73235815
13.90512480 11.14459440 5.31233175
17.51198490 7.42872920 6.63361725
17.84316330 7.73486520 9.52898850
17.96953230 5.18828560 4.73855760
6.30952860 9.94083260 5.93315430
6.89638860 11.52901320 5.41664430
7.88845140 10.83662460 2.49806700
8.06052660 7.44567840 5.31216030
9.16757190 7.52529620 3.92449785
7.41355290 7.56819980 3.65458635
3.51559620 9.21425780 2.82461700
3.84416490 8.73640000 4.50820410
4.98056730 8.28949880 3.22167225
5.43388260 11.66211620 1.78044090
3.34508910 11.65037040 4.63962645
11.48610450 11.15093420 4.21108050
10.99149990 11.93419920 6.48885405
14.40531450 8.52826680 6.30219450
13.70379690 8.95366260 4.02292395
10.48814760 7.40438480 6.84391170
12.63615720 7.72872460 8.02457640
9.62267790 9.50430060 8.55688260
11.04990060 9.78322280 9.38325480
14.85168000 11.30927700 4.87181220
13.84944780 11.59169080 6.23171595
19.06145370 12.83649100 8.21636100
20.32522500 12.48675360 6.96757110
18.22471170 12.52091500 4.45718520
16.49640870 11.58766400 8.50985805
16.10883420 10.75463580 6.96048825
15.93428670 12.56368420 7.08917580
17.62944030 16.55121100 6.68823165
17.71323720 15.65681720 8.22305655
16.68839940 15.06372760 6.90215520
19.18625970 15.06851600 4.22592465
20.52027420 16.08221420 7.36930425
19.21946880 8.36942300 4.90419090
20.05862580 8.05968680 7.18717170
15.67242180 5.80457660 5.80105860
16.67953260 7.30667120 4.11346035
15.67157460 8.35116560 8.36179605
16.25571900 5.96989740 8.40753060
18.02288580 8.70979080 9.76236015
18.65216610 7.15480360 9.73916535
18.71095020 5.41257620 4.07964615
18.25913640 4.43243760 5.35458480
--------------------------------------------------------------------------------------------------------
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 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448597E+04 (-0.4424001E+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 = 15295.72161019
-Hartree energ DENC = -20813.22698232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27576163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01013105
eigenvalues EBANDS = -1104.03305354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.59741919 eV
energy without entropy = 1448.58728815 energy(sigma->0) = 1448.59404218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217163E+04 (-0.1141848E+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 = 15295.72161019
-Hartree energ DENC = -20813.22698232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27576163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03840931
eigenvalues EBANDS = -2321.22482917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.43392182 eV
energy without entropy = 231.39551252 energy(sigma->0) = 231.42111872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5950991E+03 (-0.5915859E+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 = 15295.72161019
-Hartree energ DENC = -20813.22698232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27576163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01656279
eigenvalues EBANDS = -2916.30211265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.66520817 eV
energy without entropy = -363.68177096 energy(sigma->0) = -363.67072910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6889392E+02 (-0.6864183E+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 = 15295.72161019
-Hartree energ DENC = -20813.22698232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27576163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03119095
eigenvalues EBANDS = -2985.21066543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.55913279 eV
energy without entropy = -432.59032374 energy(sigma->0) = -432.56952977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1560970E+01 (-0.1557895E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2690409 magnetization
Broyden mixing:
rms(total) = 0.42585E+01 rms(broyden)= 0.42561E+01
rms(prec ) = 0.44181E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -20813.22698232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.27576163
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03199733
eigenvalues EBANDS = -2986.77244184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.12010282 eV
energy without entropy = -434.15210015 energy(sigma->0) = -434.13076860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4563208E+02 (-0.1483902E+02)
number of electron 183.9999976 magnetization
augmentation part 6.3667778 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21240.77974067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.45441626
PAW double counting = 10130.32590817 -9984.82368211
entropy T*S EENTRO = 0.03963046
eigenvalues EBANDS = -2533.66787381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.48802593 eV
energy without entropy = -388.52765638 energy(sigma->0) = -388.50123608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3418943E+01 (-0.1286010E+01)
number of electron 183.9999975 magnetization
augmentation part 6.0874560 magnetization
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10387E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.2865 1.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21382.22745970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50926015
PAW double counting = 15019.79122661 -14874.99191086
entropy T*S EENTRO = 0.02600653
eigenvalues EBANDS = -2396.13952166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.06908315 eV
energy without entropy = -385.09508967 energy(sigma->0) = -385.07775199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459389E+01 (-0.2089894E+00)
number of electron 183.9999974 magnetization
augmentation part 6.1750246 magnetization
Broyden mixing:
rms(total) = 0.43105E+00 rms(broyden)= 0.43100E+00
rms(prec ) = 0.45042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.2564 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21457.25790699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52313735
PAW double counting = 17272.62193791 -17128.04506731
entropy T*S EENTRO = 0.04154652
eigenvalues EBANDS = -2323.45665758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60969431 eV
energy without entropy = -383.65124083 energy(sigma->0) = -383.62354315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5569252E+00 (-0.7600406E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1568302 magnetization
Broyden mixing:
rms(total) = 0.11142E+00 rms(broyden)= 0.11126E+00
rms(prec ) = 0.13140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3218
2.3152 1.0610 1.0610 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21539.99113146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54785657
PAW double counting = 18930.43987266 -18786.15180216
entropy T*S EENTRO = 0.05112645
eigenvalues EBANDS = -2243.91200697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05276912 eV
energy without entropy = -383.10389558 energy(sigma->0) = -383.06981127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7266184E-01 (-0.1097356E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1413346 magnetization
Broyden mixing:
rms(total) = 0.74910E-01 rms(broyden)= 0.74854E-01
rms(prec ) = 0.92639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
2.2582 1.3549 1.0269 1.0269 0.7123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21560.05373527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14872139
PAW double counting = 19036.28018969 -18891.97940723
entropy T*S EENTRO = 0.04982497
eigenvalues EBANDS = -2224.38901663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98010729 eV
energy without entropy = -383.02993226 energy(sigma->0) = -382.99671561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2749577E-01 (-0.3420130E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1393131 magnetization
Broyden mixing:
rms(total) = 0.53199E-01 rms(broyden)= 0.53161E-01
rms(prec ) = 0.69594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
2.1113 2.1113 1.1196 1.1196 0.8306 0.5998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21575.57967835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39695818
PAW double counting = 19025.09759113 -18880.73650788
entropy T*S EENTRO = 0.05260049
eigenvalues EBANDS = -2209.14689088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95261152 eV
energy without entropy = -383.00521201 energy(sigma->0) = -382.97014502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2530502E-01 (-0.2968024E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1372662 magnetization
Broyden mixing:
rms(total) = 0.41161E-01 rms(broyden)= 0.41092E-01
rms(prec ) = 0.54950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3155
2.3740 2.3740 1.0596 1.0596 0.9229 0.9229 0.4952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21595.74394911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72501406
PAW double counting = 19016.04086839 -18871.61803002
entropy T*S EENTRO = 0.05037211
eigenvalues EBANDS = -2189.34489771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92730650 eV
energy without entropy = -382.97767861 energy(sigma->0) = -382.94409720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.6294380E-02 (-0.3640634E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1370408 magnetization
Broyden mixing:
rms(total) = 0.43042E-01 rms(broyden)= 0.42900E-01
rms(prec ) = 0.53093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.5960 2.5960 1.1123 1.1123 0.9471 0.7317 0.7317 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21610.17096888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95199658
PAW double counting = 19005.75147037 -18861.30508626
entropy T*S EENTRO = 0.05476314
eigenvalues EBANDS = -2175.16650285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92101212 eV
energy without entropy = -382.97577526 energy(sigma->0) = -382.93926650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3256111E-02 (-0.1836134E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1340582 magnetization
Broyden mixing:
rms(total) = 0.30706E-01 rms(broyden)= 0.30547E-01
rms(prec ) = 0.38774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
3.0195 2.5308 1.1068 1.1068 0.9185 0.9185 0.8589 0.6186 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21620.37972600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09587685
PAW double counting = 18999.33614320 -18854.87068510
entropy T*S EENTRO = 0.05134817
eigenvalues EBANDS = -2165.11402891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91775601 eV
energy without entropy = -382.96910417 energy(sigma->0) = -382.93487206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4451739E-02 (-0.1266079E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1333372 magnetization
Broyden mixing:
rms(total) = 0.12160E-01 rms(broyden)= 0.12106E-01
rms(prec ) = 0.19000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
3.5861 2.5022 1.4641 1.1542 1.1542 0.9056 0.9056 0.8516 0.5569 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21630.94469047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21160903
PAW double counting = 18980.90049144 -18836.42529428
entropy T*S EENTRO = 0.05163312
eigenvalues EBANDS = -2154.67927239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92220775 eV
energy without entropy = -382.97384087 energy(sigma->0) = -382.93941879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1129037E-01 (-0.5111161E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1322948 magnetization
Broyden mixing:
rms(total) = 0.92591E-02 rms(broyden)= 0.92430E-02
rms(prec ) = 0.12998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
4.3141 2.5163 2.0193 1.1644 1.0213 1.0213 0.9233 0.9233 0.7670 0.5400
0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21642.28395545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29982168
PAW double counting = 18959.53850879 -18815.05733466
entropy T*S EENTRO = 0.05231203
eigenvalues EBANDS = -2143.44616629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93349812 eV
energy without entropy = -382.98581015 energy(sigma->0) = -382.95093546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9297270E-02 (-0.2835098E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1325480 magnetization
Broyden mixing:
rms(total) = 0.51678E-02 rms(broyden)= 0.51581E-02
rms(prec ) = 0.75073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
5.2200 2.4467 2.4467 1.1086 1.0766 1.0766 0.9841 0.9841 0.7946 0.7946
0.5378 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21648.70783512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32941206
PAW double counting = 18949.58967059 -18805.10553129
entropy T*S EENTRO = 0.05180069
eigenvalues EBANDS = -2137.06362812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94279539 eV
energy without entropy = -382.99459608 energy(sigma->0) = -382.96006229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8456709E-02 (-0.9270545E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1327801 magnetization
Broyden mixing:
rms(total) = 0.57847E-02 rms(broyden)= 0.57793E-02
rms(prec ) = 0.70561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
5.5206 2.5257 2.5257 1.2595 1.2595 1.0247 1.0247 0.9560 0.7879 0.7879
0.6655 0.5500 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21652.12330003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33817271
PAW double counting = 18951.39853868 -18806.91386124
entropy T*S EENTRO = 0.05214030
eigenvalues EBANDS = -2133.66625831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95125210 eV
energy without entropy = -383.00339240 energy(sigma->0) = -382.96863220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5428818E-02 (-0.2307519E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1327384 magnetization
Broyden mixing:
rms(total) = 0.44296E-02 rms(broyden)= 0.44262E-02
rms(prec ) = 0.54051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5292
5.9762 2.9456 2.4039 1.4091 1.4091 1.2762 1.0125 1.0125 0.9089 0.9089
0.6986 0.3769 0.5523 0.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21653.22209016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33604103
PAW double counting = 18957.05216006 -18812.56783146
entropy T*S EENTRO = 0.05201925
eigenvalues EBANDS = -2132.57029543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95668092 eV
energy without entropy = -383.00870016 energy(sigma->0) = -382.97402067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6714268E-02 (-0.3646863E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1324476 magnetization
Broyden mixing:
rms(total) = 0.23680E-02 rms(broyden)= 0.23625E-02
rms(prec ) = 0.30403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
6.8023 3.2854 2.2920 2.2920 1.2149 1.2149 1.0326 1.0326 0.8711 0.8711
0.8814 0.7609 0.5399 0.3769 0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21654.28086300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32582454
PAW double counting = 18963.09456754 -18818.61009764
entropy T*S EENTRO = 0.05199060
eigenvalues EBANDS = -2131.50813301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96339518 eV
energy without entropy = -383.01538579 energy(sigma->0) = -382.98072539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3617285E-02 (-0.2067317E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1323589 magnetization
Broyden mixing:
rms(total) = 0.19328E-02 rms(broyden)= 0.19269E-02
rms(prec ) = 0.23106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6065
7.1108 3.4478 2.2905 2.2905 1.2390 1.2390 1.1074 1.1074 0.9713 0.9713
0.8799 0.8799 0.7923 0.5381 0.3770 0.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21654.86276954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32053027
PAW double counting = 18965.99433283 -18821.50907174
entropy T*S EENTRO = 0.05189367
eigenvalues EBANDS = -2130.92524374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96701247 eV
energy without entropy = -383.01890614 energy(sigma->0) = -382.98431036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2014353E-02 (-0.9315861E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1322858 magnetization
Broyden mixing:
rms(total) = 0.13068E-02 rms(broyden)= 0.13058E-02
rms(prec ) = 0.15992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
7.4140 3.8868 2.4024 2.4024 1.5023 1.5023 0.9547 0.9547 1.0715 1.0715
0.9544 0.8845 0.8845 0.7355 0.5381 0.3770 0.4639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.07438250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31766839
PAW double counting = 18965.42554471 -18820.94023238
entropy T*S EENTRO = 0.05187314
eigenvalues EBANDS = -2130.71281397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96902682 eV
energy without entropy = -383.02089996 energy(sigma->0) = -382.98631787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1458301E-02 (-0.6020196E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1322619 magnetization
Broyden mixing:
rms(total) = 0.75168E-03 rms(broyden)= 0.75082E-03
rms(prec ) = 0.93027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6880
7.8415 4.3615 2.5072 2.5072 1.5241 1.5241 1.0559 1.0559 1.0482 1.0482
1.0910 0.8913 0.8913 0.9027 0.7566 0.5381 0.3770 0.4633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.21032834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31527772
PAW double counting = 18965.28711443 -18820.80187891
entropy T*S EENTRO = 0.05190880
eigenvalues EBANDS = -2130.57589462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97048512 eV
energy without entropy = -383.02239393 energy(sigma->0) = -382.98778806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6906619E-03 (-0.2510628E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1322666 magnetization
Broyden mixing:
rms(total) = 0.40500E-03 rms(broyden)= 0.40362E-03
rms(prec ) = 0.54109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7404
8.1582 4.9758 2.6197 2.6197 1.5811 1.5001 1.5001 1.0319 1.0319 1.1193
1.1193 0.9112 0.9112 0.9294 0.9294 0.7506 0.5381 0.3770 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.29331276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31448309
PAW double counting = 18965.27254634 -18820.78731929
entropy T*S EENTRO = 0.05193595
eigenvalues EBANDS = -2130.49282490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97117579 eV
energy without entropy = -383.02311174 energy(sigma->0) = -382.98848777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4206504E-03 (-0.1610509E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1322566 magnetization
Broyden mixing:
rms(total) = 0.31901E-03 rms(broyden)= 0.31839E-03
rms(prec ) = 0.39487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
8.3609 5.2701 2.8135 2.5079 1.9645 1.2453 1.2453 1.2879 1.2879 1.1487
1.1487 1.0077 1.0077 0.8964 0.8964 0.8799 0.7551 0.5381 0.3770 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.33490007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31430253
PAW double counting = 18964.90122854 -18820.41601857
entropy T*S EENTRO = 0.05191334
eigenvalues EBANDS = -2130.45143799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97159644 eV
energy without entropy = -383.02350977 energy(sigma->0) = -382.98890088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1573835E-03 (-0.4549502E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1322697 magnetization
Broyden mixing:
rms(total) = 0.22063E-03 rms(broyden)= 0.22012E-03
rms(prec ) = 0.27732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7712
8.4925 5.4740 3.0939 2.5456 1.8953 1.7133 1.4375 1.4375 1.0271 1.0271
1.0667 1.0667 0.9218 0.9218 1.0441 0.9489 0.9489 0.7535 0.3770 0.5381
0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.35657049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31441903
PAW double counting = 18964.61720455 -18820.13205300
entropy T*S EENTRO = 0.05193448
eigenvalues EBANDS = -2130.43000418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97175382 eV
energy without entropy = -383.02368830 energy(sigma->0) = -382.98906531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1037819E-03 (-0.4110950E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1322643 magnetization
Broyden mixing:
rms(total) = 0.18194E-03 rms(broyden)= 0.18143E-03
rms(prec ) = 0.21571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
8.5141 5.8825 3.3061 2.5055 2.0109 2.0109 1.3202 1.3202 1.2179 1.2179
1.1310 1.1310 1.0064 1.0064 0.8956 0.8956 0.9270 0.7912 0.7542 0.5381
0.3770 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.36953276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31434611
PAW double counting = 18964.34272606 -18819.85752601
entropy T*S EENTRO = 0.05191631
eigenvalues EBANDS = -2130.41710310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97185760 eV
energy without entropy = -383.02377391 energy(sigma->0) = -382.98916304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4469558E-04 (-0.1730158E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1322651 magnetization
Broyden mixing:
rms(total) = 0.91931E-04 rms(broyden)= 0.91761E-04
rms(prec ) = 0.11431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
8.6526 6.2182 3.8665 2.5471 2.5471 1.6518 1.6518 1.3952 1.3952 1.2442
1.0122 1.0122 1.0837 1.0837 0.9146 0.9146 0.9047 0.9047 0.8193 0.7579
0.3770 0.5381 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.37764086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31437923
PAW double counting = 18964.42915557 -18819.94398435
entropy T*S EENTRO = 0.05192660
eigenvalues EBANDS = -2130.40905427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97190230 eV
energy without entropy = -383.02382889 energy(sigma->0) = -382.98921116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2973556E-04 (-0.1419968E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1322607 magnetization
Broyden mixing:
rms(total) = 0.61309E-04 rms(broyden)= 0.61245E-04
rms(prec ) = 0.74499E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
8.6946 6.5980 4.2191 2.7164 2.5122 1.7303 1.7303 1.3308 1.3308 1.4867
1.0146 1.0146 1.1144 1.1144 1.0251 1.0251 0.9009 0.9009 0.8334 0.8334
0.7537 0.3770 0.5381 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.38871395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31447185
PAW double counting = 18964.45776371 -18819.97262001
entropy T*S EENTRO = 0.05192329
eigenvalues EBANDS = -2130.39807270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97193203 eV
energy without entropy = -383.02385532 energy(sigma->0) = -382.98923979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1348562E-04 (-0.6037407E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1322649 magnetization
Broyden mixing:
rms(total) = 0.42930E-04 rms(broyden)= 0.42872E-04
rms(prec ) = 0.52711E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8525
8.7221 6.8850 4.5259 2.8404 2.4886 2.0210 1.3474 1.3474 1.5394 1.5394
1.0145 1.0145 1.1719 1.1719 1.1123 1.1123 0.9041 0.9041 0.8782 0.8782
0.7582 0.7582 0.3770 0.5381 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.39076695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31437341
PAW double counting = 18964.49431500 -18820.00915545
entropy T*S EENTRO = 0.05192674
eigenvalues EBANDS = -2130.39595405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97194552 eV
energy without entropy = -383.02387225 energy(sigma->0) = -382.98925443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7096256E-05 (-0.3193860E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1322649 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15295.72161019
-Hartree energ DENC = -21655.39318956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31436984
PAW double counting = 18964.53869945 -18820.05352743
entropy T*S EENTRO = 0.05192571
eigenvalues EBANDS = -2130.39354642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97195261 eV
energy without entropy = -383.02387832 energy(sigma->0) = -382.98926118
--------------------------------------------------------------------------------------------------------
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 -57.5222 2 -57.3814 3 -57.9324 4 -57.6667 5 -57.5403
6 -58.0904 7 -92.9918 8 -93.4706 9 -92.9530 10 -92.7540
11 -92.7699 12 -93.1387 13 -93.6353 14 -93.1492 15 -92.8151
16 -92.7894 17 -79.3149 18 -79.6041 19 -80.3904 20 -80.2017
21 -79.5929 22 -79.8424 23 -80.5255 24 -80.3212 25 -71.9222
26 -72.2371 27 -72.1402 28 -71.9623 29 -72.1873 30 -72.3215
31 -41.6544 32 -41.5531 33 -43.3768 34 -41.1798 35 -41.1387
36 -41.2428 37 -41.7314 38 -41.7637 39 -41.6982 40 -44.7289
41 -44.6676 42 -39.6078 43 -39.7158 44 -39.7112 45 -39.8773
46 -39.6263 47 -39.7709 48 -42.8955 49 -42.9322 50 -42.3999
51 -42.7923 52 -41.8601 53 -41.7281 54 -43.6349 55 -41.4199
56 -41.3526 57 -41.5115 58 -41.8644 59 -41.8878 60 -41.8239
61 -44.8405 62 -44.7567 63 -39.8716 64 -39.8364 65 -39.8266
66 -39.7697 67 -39.7486 68 -39.7883 69 -42.9271 70 -42.9363
71 -43.0351 72 -43.0509
E-fermi : -5.2012 XC(G=0): -1.0208 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0944 2.00000
2 -24.9709 2.00000
3 -24.5556 2.00000
4 -24.4169 2.00000
5 -24.2168 2.00000
6 -23.9977 2.00000
7 -23.6897 2.00000
8 -23.4656 2.00000
9 -20.5265 2.00000
10 -20.5062 2.00000
11 -20.3455 2.00000
12 -20.2633 2.00000
13 -19.5573 2.00000
14 -19.4212 2.00000
15 -17.3782 2.00000
16 -17.1890 2.00000
17 -16.9117 2.00000
18 -16.6585 2.00000
19 -16.4324 2.00000
20 -16.2350 2.00000
21 -13.7465 2.00000
22 -13.5452 2.00000
23 -13.4184 2.00000
24 -13.1505 2.00000
25 -12.7675 2.00000
26 -12.7605 2.00000
27 -12.5748 2.00000
28 -12.4705 2.00000
29 -12.2975 2.00000
30 -12.0418 2.00000
31 -11.7525 2.00000
32 -11.5202 2.00000
33 -11.4361 2.00000
34 -11.3524 2.00000
35 -11.3122 2.00000
36 -11.0949 2.00000
37 -10.5593 2.00000
38 -10.4762 2.00000
39 -10.3558 2.00000
40 -10.1384 2.00000
41 -10.0771 2.00000
42 -9.9127 2.00000
43 -9.8873 2.00000
44 -9.7536 2.00000
45 -9.7441 2.00000
46 -9.6499 2.00000
47 -9.5692 2.00000
48 -9.5456 2.00000
49 -9.4952 2.00000
50 -9.3682 2.00000
51 -9.2639 2.00000
52 -9.1829 2.00000
53 -9.0924 2.00000
54 -9.0552 2.00000
55 -9.0100 2.00000
56 -8.8664 2.00000
57 -8.8584 2.00000
58 -8.6652 2.00000
59 -8.6049 2.00000
60 -8.5786 2.00000
61 -8.5124 2.00000
62 -8.3301 2.00000
63 -8.1966 2.00000
64 -8.1664 2.00000
65 -8.1123 2.00000
66 -8.0155 2.00000
67 -7.9313 2.00000
68 -7.8793 2.00000
69 -7.8176 2.00000
70 -7.7448 2.00000
71 -7.5294 2.00000
72 -7.4524 2.00000
73 -7.4343 2.00000
74 -7.3210 2.00000
75 -7.1907 2.00000
76 -7.1248 2.00000
77 -7.0640 2.00000
78 -6.9791 2.00000
79 -6.9001 2.00000
80 -6.8276 2.00000
81 -6.8010 2.00000
82 -6.6592 2.00000
83 -6.6266 2.00000
84 -6.4781 2.00000
85 -6.1059 2.00000
86 -6.0322 2.00000
87 -5.8745 2.00002
88 -5.7507 2.00072
89 -5.4431 2.07084
90 -5.4076 2.05622
91 -5.3675 1.99519
92 -5.3299 1.87701
93 -0.8471 -0.00000
94 -0.7319 -0.00000
95 -0.4181 -0.00000
96 -0.2843 -0.00000
97 -0.2013 -0.00000
98 -0.1180 -0.00000
99 -0.0262 -0.00000
100 -0.0102 -0.00000
101 0.1630 0.00000
102 0.2077 0.00000
103 0.2521 0.00000
104 0.3400 0.00000
105 0.3873 0.00000
106 0.4139 0.00000
107 0.5145 0.00000
108 0.5498 0.00000
109 0.5579 0.00000
110 0.6139 0.00000
111 0.6495 0.00000
112 0.6795 0.00000
113 0.7011 0.00000
114 0.7184 0.00000
115 0.7730 0.00000
116 0.7983 0.00000
117 0.8118 0.00000
118 0.8319 0.00000
119 0.8516 0.00000
120 0.8895 0.00000
121 0.9081 0.00000
122 0.9306 0.00000
123 0.9805 0.00000
124 1.0390 0.00000
125 1.0717 0.00000
126 1.0903 0.00000
127 1.1176 0.00000
128 1.1358 0.00000
129 1.1755 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.993 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.005 8.439 -0.003 0.005 -18.649 0.005 -0.010
-0.010 -0.013 -0.003 8.435 -0.002 0.005 -18.641 0.003
0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.627
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.098 0.198 -0.037 0.015 0.031 -0.006
-3.076 1.331 -0.074 -0.156 0.037 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.001 -0.006 0.137 -0.003 0.005
0.198 -0.156 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.037 0.037 -0.006 0.002 1.605 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4725.23833 4673.70125 5896.76946 670.46644 -488.62887 1172.86061
Hartree 6691.52705 6796.90670 8166.96073 602.32758 -422.82777 1150.08418
E(xc) -723.74410 -724.17276 -724.02024 0.14743 -0.32505 -0.12509
Local -13404.36755-13460.69745-16035.71849 -1271.90531 891.60978 -2328.48046
n-local -64.89496 -61.36437 -62.62904 -1.34640 1.03253 -2.27581
augment 10.79089 10.15273 9.92092 -0.20429 1.34053 0.04616
Kinetic 2746.36094 2741.11925 2723.35096 2.24836 17.86412 9.99732
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3266454 -11.5918981 -12.6029507 1.7338121 0.0652663 2.1069132
in kB -1.1262675 -2.0635863 -2.2435735 0.3086527 0.0116187 0.3750721
external PRESSURE = -1.8111425 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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0.643E+02 0.184E+03 0.280E+02 -.639E+02 -.181E+03 -.277E+02 -.351E+00 -.304E+01 -.311E+00 0.488E-04 0.185E-04 0.370E-04
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-.349E+02 -.892E+02 0.879E+02 0.368E+02 0.955E+02 -.930E+02 -.192E+01 -.626E+01 0.508E+01 -.211E-05 -.301E-04 -.164E-04
-.373E+02 -.898E+02 -.724E+02 0.376E+02 0.957E+02 0.782E+02 -.242E+00 -.590E+01 -.581E+01 -.909E-05 -.374E-04 0.761E-05
-.483E+02 0.153E+02 0.524E+02 0.490E+02 -.155E+02 -.553E+02 -.689E+00 0.130E+00 0.295E+01 0.239E-04 0.132E-04 -.112E-04
-.736E+02 0.266E+02 -.191E+02 0.761E+02 -.275E+02 0.208E+02 -.244E+01 0.817E+00 -.172E+01 0.269E-04 -.219E-05 -.132E-04
0.353E+02 0.472E+02 0.131E+01 -.379E+02 -.485E+02 -.338E+00 0.263E+01 0.133E+01 -.976E+00 -.371E-04 -.186E-05 0.238E-05
0.449E+01 0.291E+01 0.546E+02 -.501E+01 -.121E+01 -.569E+02 0.540E+00 -.177E+01 0.245E+01 -.156E-04 0.170E-04 -.458E-05
0.310E+02 -.962E+00 -.319E+02 -.334E+02 0.304E+01 0.322E+02 0.233E+01 -.204E+01 -.269E+00 -.310E-04 0.127E-04 -.169E-04
0.159E+02 0.597E+02 -.258E+02 -.169E+02 -.625E+02 0.261E+02 0.110E+01 0.284E+01 -.378E+00 -.165E-04 -.170E-04 -.187E-04
-.298E+02 -.570E+02 -.570E+02 0.310E+02 0.638E+02 0.587E+02 -.119E+01 -.684E+01 -.171E+01 0.106E-04 0.501E-04 0.197E-05
-.777E+02 0.580E+02 -.462E+02 0.834E+02 -.620E+02 0.478E+02 -.565E+01 0.413E+01 -.156E+01 0.447E-04 -.239E-04 -.960E-05
-.719E+02 0.122E+02 0.652E+02 0.770E+02 -.106E+02 -.700E+02 -.518E+01 -.155E+01 0.475E+01 0.542E-04 0.343E-04 -.293E-04
-.366E+02 0.842E+02 -.324E+02 0.385E+02 -.896E+02 0.367E+02 -.197E+01 0.540E+01 -.430E+01 0.169E-04 -.279E-04 0.485E-04
-----------------------------------------------------------------------------------------------
0.321E+02 -.527E+02 -.321E+02 0.362E-12 0.142E-13 0.341E-12 -.321E+02 0.527E+02 0.321E+02 -.160E-03 -.440E-03 0.810E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.65633 10.51264 5.05525 -0.050367 0.006892 -0.014810
8.21690 7.90708 4.32609 -0.014456 -0.007349 -0.007576
4.31158 9.08903 3.57460 -0.006640 -0.011498 -0.001156
19.29240 12.83895 7.13613 0.122544 -0.060192 0.043887
16.51522 11.69105 7.40936 -0.269499 -0.627414 -0.198092
17.65358 15.54171 7.12957 0.069471 -0.037245 -0.024402
8.26863 9.77077 4.42628 0.024351 0.026804 0.042895
5.25844 10.68281 3.84145 -0.008234 0.010764 -0.008575
10.99875 10.75777 5.55917 -0.126880 0.007803 -0.069216
13.55956 9.41826 5.42269 0.281563 0.568708 0.404700
11.42974 8.40135 7.45054 0.013192 -0.160882 -0.231055
18.11229 11.56839 6.50227 0.007633 -0.084534 -0.293296
19.10468 14.55719 6.45301 0.046925 -0.094871 0.026906
18.88402 8.46360 6.36560 0.075853 -0.082616 -0.164242
16.92920 6.44173 5.30955 -0.151333 0.102576 -0.143069
16.77524 7.36093 8.23689 0.048633 -0.115713 -0.038500
8.64924 10.42414 2.95624 0.019805 -0.030433 0.002547
9.44940 10.19609 5.50051 -0.118859 0.024338 0.022999
5.99296 11.20883 2.42928 0.014855 -0.031741 0.056564
4.19554 11.89968 4.25133 0.031972 0.039656 -0.019624
17.84474 11.71640 4.86677 -0.038680 -0.050613 0.152334
18.61825 10.02801 6.77404 0.147568 0.105273 0.114013
18.96040 14.31950 4.80083 0.057419 0.086382 -0.007307
20.52074 15.39695 6.68315 0.035658 0.236574 0.013722
12.00323 9.46146 6.16952 -0.325268 -0.120412 -0.004419
10.56842 9.16464 8.73236 -0.080662 0.102370 -0.005797
13.90512 11.14459 5.31233 1.411361 -0.682250 -0.386540
17.51198 7.42873 6.63362 0.072100 0.140419 0.144040
17.84316 7.73487 9.52899 0.069172 0.050279 0.062639
17.96953 5.18829 4.73856 0.044969 -0.037554 0.008291
6.30953 9.94083 5.93315 -0.004612 0.002474 -0.002054
6.89639 11.52901 5.41664 0.002136 -0.019355 -0.010800
7.88845 10.83662 2.49807 -0.031664 0.016393 -0.028141
8.06053 7.44568 5.31216 -0.004551 -0.000756 0.014099
9.16757 7.52530 3.92450 0.007484 0.001597 -0.004106
7.41355 7.56820 3.65459 -0.006791 -0.017108 -0.008063
3.51560 9.21426 2.82462 -0.002328 -0.001573 -0.005846
3.84416 8.73640 4.50820 0.006369 0.010496 -0.010427
4.98057 8.28950 3.22167 -0.003473 0.003207 -0.002173
5.43388 11.66212 1.78044 -0.035870 0.032359 -0.043287
3.34509 11.65037 4.63963 -0.063010 -0.025954 0.029743
11.48610 11.15093 4.21108 -0.181062 -0.023703 -0.016765
10.99150 11.93420 6.48885 0.026606 -0.089541 -0.051187
14.40531 8.52827 6.30219 0.003578 0.162490 -0.190746
13.70380 8.95366 4.02292 -0.169849 -0.201863 -0.190815
10.48815 7.40438 6.84391 0.057446 0.053065 0.142056
12.63616 7.72872 8.02458 -0.083762 0.051399 -0.030768
9.62268 9.50430 8.55688 0.074627 -0.037296 0.019551
11.04990 9.78322 9.38325 -0.005388 -0.043540 -0.031566
14.85168 11.30928 4.87181 -1.109496 0.236444 0.534969
13.84945 11.59169 6.23172 0.306315 0.124772 -0.129994
19.06145 12.83649 8.21636 0.349218 0.113609 0.034994
20.32522 12.48675 6.96757 0.011977 0.199760 0.136998
18.22471 12.52092 4.45719 -0.041538 0.032499 0.101470
16.49641 11.58766 8.50986 0.181963 0.041600 -0.309798
16.10883 10.75464 6.96049 -0.639348 0.416471 0.429018
15.93429 12.56368 7.08918 -0.187967 -0.058804 0.046523
17.62944 16.55121 6.68823 0.014063 -0.022579 -0.000571
17.71324 15.65682 8.22306 0.014049 -0.006254 0.007251
16.68840 15.06373 6.90216 0.046838 -0.031693 -0.013369
19.18626 15.06852 4.22592 -0.014690 -0.013651 -0.010132
20.52027 16.08221 7.36930 0.038756 0.020624 -0.034694
19.21947 8.36942 4.90419 -0.015185 -0.038415 0.110187
20.05863 8.05969 7.18717 0.020657 -0.094675 -0.003812
15.67242 5.80458 5.80106 0.031460 0.001963 -0.002685
16.67953 7.30667 4.11346 0.018214 -0.067243 0.086416
15.67157 8.35117 8.36180 -0.030174 0.029847 -0.015172
16.25572 5.96990 8.40753 0.023172 0.042131 -0.005189
18.02289 8.70979 9.76236 0.006304 -0.093847 0.002256
18.65217 7.15480 9.73917 -0.013045 0.037746 -0.008697
18.71095 5.41258 4.07965 0.006190 0.015597 -0.027900
18.25914 4.43244 5.35458 -0.007783 -0.032216 0.015361
-----------------------------------------------------------------------------------
total drift: 0.030301 0.002422 0.011721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9719526140 eV
energy without entropy= -383.0238783237 energy(sigma->0) = -382.98926118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.673 1.504 0.013 2.190
5 0.672 1.510 0.017 2.199
6 0.671 1.502 0.017 2.189
7 0.667 0.962 0.335 1.964
8 0.672 0.959 0.318 1.950
9 0.679 0.960 0.268 1.907
10 0.684 0.983 0.232 1.899
11 0.678 0.977 0.234 1.889
12 0.669 0.977 0.347 1.993
13 0.672 0.960 0.319 1.950
14 0.673 0.964 0.276 1.913
15 0.679 0.980 0.237 1.896
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.237 2.972 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.201
21 1.243 2.947 0.010 4.200
22 1.233 2.984 0.004 4.221
23 1.242 2.951 0.010 4.203
24 1.246 2.945 0.011 4.201
25 0.974 2.201 0.006 3.181
26 0.964 2.232 0.014 3.210
27 0.979 2.180 0.015 3.174
28 0.975 2.193 0.006 3.173
29 0.961 2.241 0.014 3.216
30 0.965 2.233 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.150 0.001 0.000 0.150
45 0.152 0.001 0.000 0.153
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.152 0.003 0.000 0.155
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.160 0.002 0.000 0.162
56 0.159 0.002 0.000 0.161
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.76 3.04 91.91
total amount of memory used by VASP MPI-rank0 563001. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7969. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 691.546
User time (sec): 616.258
System time (sec): 75.288
Elapsed time (sec): 692.309
Maximum memory used (kb): 1292884.
Average memory used (kb): N/A
Minor page faults: 373507
Major page faults: 0
Voluntary context switches: 12481