iterations/neb0_image08_iter62_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 10:59:31
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 0.226 0.525 0.346- 31 1.10 32 1.10 8 1.83 7 1.86
2 0.280 0.394 0.299- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.150 0.453 0.247- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.657 0.647 0.467- 53 1.10 52 1.11 13 1.92 12 1.98
5 0.571 0.579 0.533- 55 1.05 57 1.07 56 1.13 12 1.84
6 0.586 0.775 0.464- 59 1.10 60 1.11 58 1.11 13 1.94
7 0.278 0.487 0.304- 18 1.65 17 1.65 1 1.86 2 1.86
8 0.180 0.534 0.266- 20 1.66 19 1.67 1 1.83 3 1.87
9 0.364 0.532 0.379- 43 1.49 42 1.51 18 1.65 25 1.75
10 0.442 0.467 0.335- 44 1.48 45 1.60 25 1.73 27 1.78
11 0.384 0.415 0.502- 46 1.47 47 1.48 26 1.71 25 1.78
12 0.611 0.578 0.440- 21 1.65 22 1.66 5 1.84 4 1.98
13 0.639 0.732 0.420- 24 1.68 23 1.68 4 1.92 6 1.94
14 0.628 0.423 0.416- 64 1.48 63 1.50 22 1.63 28 1.76
15 0.559 0.324 0.346- 65 1.50 66 1.50 30 1.73 28 1.79
16 0.555 0.368 0.540- 67 1.49 68 1.50 29 1.75 28 1.76
17 0.293 0.517 0.205- 33 0.98 7 1.65
18 0.310 0.514 0.386- 9 1.65 7 1.65
19 0.205 0.561 0.173- 40 0.98 8 1.67
20 0.145 0.594 0.295- 41 0.97 8 1.66
21 0.582 0.593 0.349- 54 0.98 12 1.65
22 0.633 0.502 0.443- 14 1.63 12 1.66
23 0.630 0.720 0.310- 61 0.96 13 1.68
24 0.680 0.789 0.429- 62 0.95 13 1.68
25 0.395 0.461 0.403- 10 1.73 9 1.75 11 1.78
26 0.358 0.457 0.588- 48 1.01 49 1.02 11 1.71
27 0.439 0.551 0.297- 50 0.94 51 1.17 10 1.78
28 0.579 0.377 0.434- 16 1.76 14 1.76 15 1.79
29 0.592 0.386 0.628- 70 1.01 69 1.01 16 1.75
30 0.592 0.261 0.306- 72 1.02 71 1.02 15 1.73
31 0.216 0.496 0.405- 1 1.10
32 0.236 0.574 0.369- 1 1.10
33 0.269 0.541 0.175- 17 0.98
34 0.274 0.371 0.365- 2 1.10
35 0.312 0.375 0.272- 2 1.10
36 0.253 0.376 0.254- 2 1.10
37 0.123 0.460 0.198- 3 1.10
38 0.134 0.437 0.310- 3 1.10
39 0.172 0.413 0.225- 3 1.10
40 0.187 0.583 0.128- 19 0.98
41 0.117 0.579 0.321- 20 0.97
42 0.370 0.553 0.283- 9 1.51
43 0.374 0.589 0.439- 9 1.49
44 0.483 0.461 0.389- 10 1.48
45 0.445 0.408 0.263- 10 1.60
46 0.353 0.361 0.480- 11 1.47
47 0.425 0.387 0.542- 11 1.48
48 0.327 0.474 0.583- 26 1.01
49 0.374 0.486 0.634- 26 1.02
50 0.461 0.580 0.316- 27 0.94
51 0.411 0.591 0.302- 27 1.17
52 0.652 0.652 0.540- 4 1.11
53 0.694 0.650 0.470- 4 1.10
54 0.593 0.623 0.302- 21 0.98
55 0.583 0.608 0.587- 5 1.05
56 0.560 0.530 0.564- 5 1.13
57 0.539 0.593 0.508- 5 1.07
58 0.583 0.825 0.435- 6 1.11
59 0.585 0.783 0.537- 6 1.10
60 0.553 0.751 0.448- 6 1.11
61 0.633 0.755 0.267- 23 0.96
62 0.680 0.814 0.483- 24 0.95
63 0.635 0.415 0.317- 14 1.50
64 0.665 0.395 0.468- 14 1.48
65 0.517 0.291 0.378- 15 1.50
66 0.550 0.367 0.265- 15 1.50
67 0.519 0.418 0.557- 16 1.49
68 0.537 0.299 0.551- 16 1.50
69 0.595 0.434 0.644- 29 1.01
70 0.619 0.359 0.642- 29 1.01
71 0.617 0.272 0.261- 30 1.02
72 0.601 0.221 0.344- 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)
0.225802920 0.524603250 0.345537510
0.279781690 0.393756470 0.298947340
0.149699740 0.453489220 0.247359050
0.657049690 0.646651430 0.467030220
0.570938790 0.579057170 0.533140990
0.585728820 0.774703700 0.464480040
0.278375190 0.486907150 0.303829120
0.180156440 0.533849340 0.265511010
0.363602010 0.532215020 0.378782230
0.441757970 0.466610000 0.335215240
0.383667620 0.415166790 0.501965010
0.611332800 0.577952440 0.440460520
0.639100910 0.731667890 0.419766200
0.627931210 0.423273040 0.415581720
0.558553870 0.324415790 0.345899010
0.554796260 0.368219300 0.540154710
0.293130550 0.516721350 0.205289910
0.310173820 0.514194210 0.385811070
0.205453930 0.561192880 0.172990230
0.144925720 0.594027120 0.294896250
0.582332800 0.593308350 0.349129650
0.633129480 0.501822200 0.442712200
0.630058000 0.719878520 0.310442680
0.679508250 0.789292320 0.428741870
0.394950190 0.460662430 0.402652600
0.358347180 0.456683970 0.587925540
0.438881140 0.550530130 0.296805630
0.578999170 0.376697800 0.433989410
0.591560580 0.385680980 0.627545400
0.592451860 0.261193410 0.306208320
0.216053250 0.496105930 0.405128130
0.236412960 0.574319450 0.369243190
0.269121640 0.540662920 0.174917760
0.274477250 0.370606540 0.364715690
0.311634330 0.374940930 0.272268970
0.253244710 0.376414880 0.253638980
0.123192710 0.459762010 0.197561120
0.134285120 0.436770050 0.310246080
0.171864700 0.413048360 0.224568260
0.186651280 0.582827550 0.128482660
0.116945560 0.579284110 0.320990400
0.370343530 0.553058990 0.283186030
0.373967880 0.589399100 0.438828340
0.482701310 0.461371610 0.389222140
0.445193790 0.407911260 0.263350340
0.352697270 0.361021500 0.479607010
0.424808680 0.387130040 0.541700000
0.326634290 0.473866370 0.582680710
0.373968310 0.486294700 0.633651070
0.461272750 0.580400100 0.316139380
0.410640140 0.590792490 0.302013840
0.652297280 0.652336820 0.540120680
0.693781980 0.649786360 0.470467540
0.593193810 0.623241780 0.302198400
0.582834890 0.607979480 0.586680230
0.559898160 0.530062400 0.563827590
0.539000200 0.593238140 0.508207080
0.583190180 0.825289880 0.434812610
0.585418790 0.782939580 0.536911640
0.553233670 0.751409440 0.448375610
0.632708650 0.755395930 0.267478450
0.680304430 0.814041290 0.482568000
0.634781070 0.415424060 0.317216750
0.664974000 0.394873800 0.468034870
0.516736450 0.291196820 0.377560350
0.549552260 0.366676500 0.265410040
0.518705710 0.417620790 0.556876780
0.536659770 0.298662540 0.550730730
0.595191130 0.434454010 0.643981170
0.619135670 0.359076340 0.642315320
0.616595320 0.271753620 0.260611730
0.601194450 0.221430760 0.344481650
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)
0.22580292 0.52460325 0.34553751
0.27978169 0.39375647 0.29894734
0.14969974 0.45348922 0.24735905
0.65704969 0.64665143 0.46703022
0.57093879 0.57905717 0.53314099
0.58572882 0.77470370 0.46448004
0.27837519 0.48690715 0.30382912
0.18015644 0.53384934 0.26551101
0.36360201 0.53221502 0.37878223
0.44175797 0.46661000 0.33521524
0.38366762 0.41516679 0.50196501
0.61133280 0.57795244 0.44046052
0.63910091 0.73166789 0.41976620
0.62793121 0.42327304 0.41558172
0.55855387 0.32441579 0.34589901
0.55479626 0.36821930 0.54015471
0.29313055 0.51672135 0.20528991
0.31017382 0.51419421 0.38581107
0.20545393 0.56119288 0.17299023
0.14492572 0.59402712 0.29489625
0.58233280 0.59330835 0.34912965
0.63312948 0.50182220 0.44271220
0.63005800 0.71987852 0.31044268
0.67950825 0.78929232 0.42874187
0.39495019 0.46066243 0.40265260
0.35834718 0.45668397 0.58792554
0.43888114 0.55053013 0.29680563
0.57899917 0.37669780 0.43398941
0.59156058 0.38568098 0.62754540
0.59245186 0.26119341 0.30620832
0.21605325 0.49610593 0.40512813
0.23641296 0.57431945 0.36924319
0.26912164 0.54066292 0.17491776
0.27447725 0.37060654 0.36471569
0.31163433 0.37494093 0.27226897
0.25324471 0.37641488 0.25363898
0.12319271 0.45976201 0.19756112
0.13428512 0.43677005 0.31024608
0.17186470 0.41304836 0.22456826
0.18665128 0.58282755 0.12848266
0.11694556 0.57928411 0.32099040
0.37034353 0.55305899 0.28318603
0.37396788 0.58939910 0.43882834
0.48270131 0.46137161 0.38922214
0.44519379 0.40791126 0.26335034
0.35269727 0.36102150 0.47960701
0.42480868 0.38713004 0.54170000
0.32663429 0.47386637 0.58268071
0.37396831 0.48629470 0.63365107
0.46127275 0.58040010 0.31613938
0.41064014 0.59079249 0.30201384
0.65229728 0.65233682 0.54012068
0.69378198 0.64978636 0.47046754
0.59319381 0.62324178 0.30219840
0.58283489 0.60797948 0.58668023
0.55989816 0.53006240 0.56382759
0.53900020 0.59323814 0.50820708
0.58319018 0.82528988 0.43481261
0.58541879 0.78293958 0.53691164
0.55323367 0.75140944 0.44837561
0.63270865 0.75539593 0.26747845
0.68030443 0.81404129 0.48256800
0.63478107 0.41542406 0.31721675
0.66497400 0.39487380 0.46803487
0.51673645 0.29119682 0.37756035
0.54955226 0.36667650 0.26541004
0.51870571 0.41762079 0.55687678
0.53665977 0.29866254 0.55073073
0.59519113 0.43445401 0.64398117
0.61913567 0.35907634 0.64231532
0.61659532 0.27175362 0.26061173
0.60119445 0.22143076 0.34448165
position of ions in cartesian coordinates (Angst):
6.77408760 10.49206500 5.18306265
8.39345070 7.87512940 4.48421010
4.49099220 9.06978440 3.71038575
19.71149070 12.93302860 7.00545330
17.12816370 11.58114340 7.99711485
17.57186460 15.49407400 6.96720060
8.35125570 9.73814300 4.55743680
5.40469320 10.67698680 3.98266515
10.90806030 10.64430040 5.68173345
13.25273910 9.33220000 5.02822860
11.51002860 8.30333580 7.52947515
18.33998400 11.55904880 6.60690780
19.17302730 14.63335780 6.29649300
18.83793630 8.46546080 6.23372580
16.75661610 6.48831580 5.18848515
16.64388780 7.36438600 8.10232065
8.79391650 10.33442700 3.07934865
9.30521460 10.28388420 5.78716605
6.16361790 11.22385760 2.59485345
4.34777160 11.88054240 4.42344375
17.46998400 11.86616700 5.23694475
18.99388440 10.03644400 6.64068300
18.90174000 14.39757040 4.65664020
20.38524750 15.78584640 6.43112805
11.84850570 9.21324860 6.03978900
10.75041540 9.13367940 8.81888310
13.16643420 11.01060260 4.45208445
17.36997510 7.53395600 6.50984115
17.74681740 7.71361960 9.41318100
17.77355580 5.22386820 4.59312480
6.48159750 9.92211860 6.07692195
7.09238880 11.48638900 5.53864785
8.07364920 10.81325840 2.62376640
8.23431750 7.41213080 5.47073535
9.34902990 7.49881860 4.08403455
7.59734130 7.52829760 3.80458470
3.69578130 9.19524020 2.96341680
4.02855360 8.73540100 4.65369120
5.15594100 8.26096720 3.36852390
5.59953840 11.65655100 1.92723990
3.50836680 11.58568220 4.81485600
11.11030590 11.06117980 4.24779045
11.21903640 11.78798200 6.58242510
14.48103930 9.22743220 5.83833210
13.35581370 8.15822520 3.95025510
10.58091810 7.22043000 7.19410515
12.74426040 7.74260080 8.12550000
9.79902870 9.47732740 8.74021065
11.21904930 9.72589400 9.50476605
13.83818250 11.60800200 4.74209070
12.31920420 11.81584980 4.53020760
19.56891840 13.04673640 8.10181020
20.81345940 12.99572720 7.05701310
17.79581430 12.46483560 4.53297600
17.48504670 12.15958960 8.80020345
16.79694480 10.60124800 8.45741385
16.17000600 11.86476280 7.62310620
17.49570540 16.50579760 6.52218915
17.56256370 15.65879160 8.05367460
16.59701010 15.02818880 6.72563415
18.98125950 15.10791860 4.01217675
20.40913290 16.28082580 7.23852000
19.04343210 8.30848120 4.75825125
19.94922000 7.89747600 7.02052305
15.50209350 5.82393640 5.66340525
16.48656780 7.33353000 3.98115060
15.56117130 8.35241580 8.35315170
16.09979310 5.97325080 8.26096095
17.85573390 8.68908020 9.65971755
18.57407010 7.18152680 9.63472980
18.49785960 5.43507240 3.90917595
18.03583350 4.42861520 5.16722475
--------------------------------------------------------------------------------------------------------
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 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 1420 (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) : 0.1448423E+04 (-0.4420390E+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 = 15154.68178306
-Hartree energ DENC = -20673.93909313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06196362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03808547
eigenvalues EBANDS = -1102.19354958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.42297068 eV
energy without entropy = 1448.46105616 energy(sigma->0) = 1448.43566584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217065E+04 (-0.1140583E+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 = 15154.68178306
-Hartree energ DENC = -20673.93909313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06196362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01335506
eigenvalues EBANDS = -2319.31010932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.35785147 eV
energy without entropy = 231.34449641 energy(sigma->0) = 231.35339978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5929384E+03 (-0.5892601E+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 = 15154.68178306
-Hartree energ DENC = -20673.93909313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06196362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01536993
eigenvalues EBANDS = -2912.25053334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.58055768 eV
energy without entropy = -361.59592760 energy(sigma->0) = -361.58568099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6824889E+02 (-0.6795616E+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 = 15154.68178306
-Hartree energ DENC = -20673.93909313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06196362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01197391
eigenvalues EBANDS = -2980.49603110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.82945146 eV
energy without entropy = -429.84142537 energy(sigma->0) = -429.83344276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1548798E+01 (-0.1546081E+01)
number of electron 184.0000055 magnetization
augmentation part 8.2938682 magnetization
Broyden mixing:
rms(total) = 0.42543E+01 rms(broyden)= 0.42518E+01
rms(prec ) = 0.44153E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -20673.93909313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06196362
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01197765
eigenvalues EBANDS = -2982.04483294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.37824955 eV
energy without entropy = -431.39022720 energy(sigma->0) = -431.38224210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596225E+02 (-0.1508152E+02)
number of electron 184.0000055 magnetization
augmentation part 6.3663604 magnetization
Broyden mixing:
rms(total) = 0.20812E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
1.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21101.53810056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32003220
PAW double counting = 10059.50007833 -9913.95373219
entropy T*S EENTRO = 0.04952750
eigenvalues EBANDS = -2528.71729339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41599946 eV
energy without entropy = -385.46552696 energy(sigma->0) = -385.43250863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3406924E+01 (-0.1209749E+01)
number of electron 184.0000056 magnetization
augmentation part 6.0924811 magnetization
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10387E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.2765 1.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21238.49196120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17268435
PAW double counting = 14836.42966943 -14691.53072935
entropy T*S EENTRO = 0.05195939
eigenvalues EBANDS = -2395.56418689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.00907562 eV
energy without entropy = -382.06103500 energy(sigma->0) = -382.02639541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1426846E+01 (-0.1949735E+00)
number of electron 184.0000056 magnetization
augmentation part 6.1757299 magnetization
Broyden mixing:
rms(total) = 0.43488E+00 rms(broyden)= 0.43479E+00
rms(prec ) = 0.45371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.2427 1.0704 1.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21314.08260919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18593671
PAW double counting = 17016.59105221 -16871.91187108
entropy T*S EENTRO = 0.03503387
eigenvalues EBANDS = -2322.32326067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.58222950 eV
energy without entropy = -380.61726337 energy(sigma->0) = -380.59390746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5458440E+00 (-0.1100048E+00)
number of electron 184.0000057 magnetization
augmentation part 6.1522091 magnetization
Broyden mixing:
rms(total) = 0.13332E+00 rms(broyden)= 0.13309E+00
rms(prec ) = 0.15396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
2.2939 1.0503 1.0503 0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21395.50778006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.23925511
PAW double counting = 18614.94721062 -18470.55469900
entropy T*S EENTRO = 0.03546812
eigenvalues EBANDS = -2244.11932892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.03638547 eV
energy without entropy = -380.07185359 energy(sigma->0) = -380.04820818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7062831E-01 (-0.4779217E-01)
number of electron 184.0000057 magnetization
augmentation part 6.1440811 magnetization
Broyden mixing:
rms(total) = 0.10286E+00 rms(broyden)= 0.10267E+00
rms(prec ) = 0.11908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1832
2.2784 1.1856 0.9512 0.9512 0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21414.38541222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.76502883
PAW double counting = 18704.24528707 -18559.83547636
entropy T*S EENTRO = 0.05078272
eigenvalues EBANDS = -2225.72945585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.96575716 eV
energy without entropy = -380.01653988 energy(sigma->0) = -379.98268473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3506692E-01 (-0.9144376E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1368915 magnetization
Broyden mixing:
rms(total) = 0.73339E-01 rms(broyden)= 0.73155E-01
rms(prec ) = 0.89088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
2.2267 1.4726 1.0295 1.0295 0.5884 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21424.76261742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98342806
PAW double counting = 18709.88910117 -18565.44670714
entropy T*S EENTRO = 0.05229303
eigenvalues EBANDS = -2215.56967658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.93069024 eV
energy without entropy = -379.98298327 energy(sigma->0) = -379.94812125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1850448E-01 (-0.6807725E-02)
number of electron 184.0000057 magnetization
augmentation part 6.1365244 magnetization
Broyden mixing:
rms(total) = 0.59890E-01 rms(broyden)= 0.59652E-01
rms(prec ) = 0.74394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
2.0672 1.9142 1.1833 1.1833 0.9578 0.4927 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21436.92223660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18701086
PAW double counting = 18701.53591738 -18557.05071471
entropy T*S EENTRO = 0.05030846
eigenvalues EBANDS = -2203.63595980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.91218576 eV
energy without entropy = -379.96249422 energy(sigma->0) = -379.92895524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1254705E-01 (-0.5083579E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1372552 magnetization
Broyden mixing:
rms(total) = 0.66142E-01 rms(broyden)= 0.65826E-01
rms(prec ) = 0.77628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.5107 2.5107 1.0885 1.0885 0.7846 0.7846 0.4618 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21454.14176010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45849347
PAW double counting = 18690.91762554 -18546.38410044
entropy T*S EENTRO = 0.05428846
eigenvalues EBANDS = -2186.72767428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.89963870 eV
energy without entropy = -379.95392717 energy(sigma->0) = -379.91773486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1446681E-01 (-0.2607266E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1346008 magnetization
Broyden mixing:
rms(total) = 0.22253E-01 rms(broyden)= 0.21893E-01
rms(prec ) = 0.32035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
2.5865 2.5865 1.1018 1.1018 1.0044 0.6822 0.6285 0.4724 0.4724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21469.65428039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70885176
PAW double counting = 18673.96424881 -18529.39497701
entropy T*S EENTRO = 0.04973405
eigenvalues EBANDS = -2171.48223776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.88517189 eV
energy without entropy = -379.93490594 energy(sigma->0) = -379.90174991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4388422E-02 (-0.7708756E-03)
number of electron 184.0000057 magnetization
augmentation part 6.1322333 magnetization
Broyden mixing:
rms(total) = 0.19807E-01 rms(broyden)= 0.19768E-01
rms(prec ) = 0.27590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
3.1574 2.5429 1.2142 1.2142 0.9585 0.9585 0.9155 0.4901 0.4901 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21478.00056355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82081905
PAW double counting = 18668.39837572 -18523.82466090
entropy T*S EENTRO = 0.05072210
eigenvalues EBANDS = -2163.25774138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.88956031 eV
energy without entropy = -379.94028241 energy(sigma->0) = -379.90646768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7280864E-02 (-0.5332353E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1311364 magnetization
Broyden mixing:
rms(total) = 0.16041E-01 rms(broyden)= 0.15982E-01
rms(prec ) = 0.21069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
3.6190 2.4860 1.4705 1.4705 0.9103 0.9103 0.9775 0.9775 0.4850 0.4850
0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21489.81641415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93461563
PAW double counting = 18643.28952212 -18498.70075996
entropy T*S EENTRO = 0.04965696
eigenvalues EBANDS = -2151.57695042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.89684118 eV
energy without entropy = -379.94649813 energy(sigma->0) = -379.91339350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1169628E-01 (-0.4425791E-03)
number of electron 184.0000057 magnetization
augmentation part 6.1309734 magnetization
Broyden mixing:
rms(total) = 0.18255E-01 rms(broyden)= 0.18184E-01
rms(prec ) = 0.21468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
4.3914 2.4528 2.2185 1.1380 1.1380 1.0287 1.0287 0.7946 0.7946 0.4834
0.4834 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21498.99317154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00090913
PAW double counting = 18632.48314957 -18487.89157532
entropy T*S EENTRO = 0.05135971
eigenvalues EBANDS = -2142.48269765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.90853746 eV
energy without entropy = -379.95989716 energy(sigma->0) = -379.92565736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7455707E-02 (-0.2922667E-03)
number of electron 184.0000057 magnetization
augmentation part 6.1311135 magnetization
Broyden mixing:
rms(total) = 0.87583E-02 rms(broyden)= 0.86799E-02
rms(prec ) = 0.10461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
4.9188 2.4171 2.4171 1.2071 1.2071 0.9618 0.8941 0.8941 0.7635 0.7635
0.4816 0.4816 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21504.47010555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03035259
PAW double counting = 18626.64687306 -18482.05381671
entropy T*S EENTRO = 0.04977046
eigenvalues EBANDS = -2137.04255567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.91599316 eV
energy without entropy = -379.96576362 energy(sigma->0) = -379.93258332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6042273E-02 (-0.6627496E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1310096 magnetization
Broyden mixing:
rms(total) = 0.45686E-02 rms(broyden)= 0.45439E-02
rms(prec ) = 0.58333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
5.4419 2.5180 2.5180 1.3179 1.3179 1.0415 0.9602 0.9602 0.7541 0.7541
0.7148 0.4820 0.4820 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21506.83059198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03666603
PAW double counting = 18629.06122903 -18484.46803787
entropy T*S EENTRO = 0.05012513
eigenvalues EBANDS = -2134.69491443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.92203544 eV
energy without entropy = -379.97216057 energy(sigma->0) = -379.93874381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5775238E-02 (-0.2817860E-04)
number of electron 184.0000057 magnetization
augmentation part 6.1307925 magnetization
Broyden mixing:
rms(total) = 0.30954E-02 rms(broyden)= 0.30911E-02
rms(prec ) = 0.40417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
6.4607 3.0667 2.3847 2.0114 1.2649 1.2649 1.0291 1.0291 0.8267 0.8267
0.6831 0.6831 0.4815 0.4815 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21508.36200598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03631518
PAW double counting = 18634.24393470 -18489.65086867
entropy T*S EENTRO = 0.05001885
eigenvalues EBANDS = -2133.16869341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.92781067 eV
energy without entropy = -379.97782953 energy(sigma->0) = -379.94448363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6963782E-02 (-0.4529566E-04)
number of electron 184.0000057 magnetization
augmentation part 6.1306559 magnetization
Broyden mixing:
rms(total) = 0.28368E-02 rms(broyden)= 0.28291E-02
rms(prec ) = 0.34041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
7.0177 3.2545 2.2983 2.2983 1.2166 1.2166 1.0672 1.0672 0.9070 0.8303
0.8303 0.7024 0.7024 0.4814 0.4814 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21509.66836344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02595060
PAW double counting = 18640.09975874 -18495.50604136
entropy T*S EENTRO = 0.05020373
eigenvalues EBANDS = -2131.85977138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.93477446 eV
energy without entropy = -379.98497819 energy(sigma->0) = -379.95150903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2133935E-02 (-0.1083272E-04)
number of electron 184.0000057 magnetization
augmentation part 6.1306582 magnetization
Broyden mixing:
rms(total) = 0.16376E-02 rms(broyden)= 0.16265E-02
rms(prec ) = 0.20201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
7.3936 3.6235 2.2365 2.2365 1.4561 1.4561 1.0330 1.0330 1.0377 1.0377
0.8044 0.8044 0.6911 0.6911 0.4814 0.4814 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21509.98769325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02246176
PAW double counting = 18640.12115852 -18495.52678262
entropy T*S EENTRO = 0.04997872
eigenvalues EBANDS = -2131.53952018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.93690839 eV
energy without entropy = -379.98688712 energy(sigma->0) = -379.95356797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.2265233E-02 (-0.1174526E-04)
number of electron 184.0000057 magnetization
augmentation part 6.1306905 magnetization
Broyden mixing:
rms(total) = 0.92774E-03 rms(broyden)= 0.92464E-03
rms(prec ) = 0.11811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6087
7.5746 4.0263 2.4118 2.4118 1.7678 1.2098 1.2098 1.0225 1.0225 0.9562
0.9562 0.8115 0.8115 0.7125 0.7125 0.4814 0.4814 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21510.15713139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01708636
PAW double counting = 18639.71412145 -18495.11986302
entropy T*S EENTRO = 0.05007553
eigenvalues EBANDS = -2131.36695121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.93917363 eV
energy without entropy = -379.98924916 energy(sigma->0) = -379.95586547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9934943E-03 (-0.3911644E-05)
number of electron 184.0000057 magnetization
augmentation part 6.1306648 magnetization
Broyden mixing:
rms(total) = 0.57803E-03 rms(broyden)= 0.57669E-03
rms(prec ) = 0.73729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6749
7.9883 4.7748 2.5745 2.5745 1.5916 1.5916 1.1588 1.1588 1.0735 1.0735
1.0080 0.7974 0.7974 0.8770 0.7223 0.7223 0.4814 0.4814 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21510.25515184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01645870
PAW double counting = 18640.17975827 -18495.58550791
entropy T*S EENTRO = 0.05002303
eigenvalues EBANDS = -2131.26923601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94016712 eV
energy without entropy = -379.99019015 energy(sigma->0) = -379.95684146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6575795E-03 (-0.3066768E-05)
number of electron 184.0000057 magnetization
augmentation part 6.1306397 magnetization
Broyden mixing:
rms(total) = 0.47404E-03 rms(broyden)= 0.47265E-03
rms(prec ) = 0.56575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
8.2809 5.1137 2.7992 2.4831 1.7392 1.7392 1.0348 1.0348 1.1409 1.1409
1.0009 0.9617 0.9617 0.7952 0.7952 0.7152 0.7152 0.4814 0.4814 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21510.31510725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01517882
PAW double counting = 18640.09483472 -18495.50066943
entropy T*S EENTRO = 0.05004941
eigenvalues EBANDS = -2131.20859961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94082470 eV
energy without entropy = -379.99087411 energy(sigma->0) = -379.95750783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1971253E-03 (-0.4792852E-06)
number of electron 184.0000057 magnetization
augmentation part 6.1306155 magnetization
Broyden mixing:
rms(total) = 0.30336E-03 rms(broyden)= 0.30251E-03
rms(prec ) = 0.36345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
8.4603 5.4157 2.9235 2.5661 1.8820 1.6920 1.2234 1.2234 1.2405 1.2405
1.0214 1.0214 0.8030 0.8030 0.9297 0.8807 0.7217 0.7217 0.4814 0.4814
0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21510.35763678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01582196
PAW double counting = 18639.92254886 -18495.32841437
entropy T*S EENTRO = 0.05003103
eigenvalues EBANDS = -2131.16686117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94102182 eV
energy without entropy = -379.99105285 energy(sigma->0) = -379.95769883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1422455E-03 (-0.5536089E-06)
number of electron 184.0000057 magnetization
augmentation part 6.1306172 magnetization
Broyden mixing:
rms(total) = 0.16605E-03 rms(broyden)= 0.16559E-03
rms(prec ) = 0.20812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
8.5258 5.7341 3.2985 2.4237 2.0722 2.0722 1.1150 1.1150 1.2763 1.2763
1.0887 1.0887 1.1058 0.8861 0.8861 0.8039 0.8039 0.7198 0.7198 0.4814
0.4814 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21510.36923061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01543646
PAW double counting = 18639.42890916 -18494.83474689
entropy T*S EENTRO = 0.05003018
eigenvalues EBANDS = -2131.15505103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94116407 eV
energy without entropy = -379.99119425 energy(sigma->0) = -379.95784080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7394711E-04 (-0.2576116E-06)
number of electron 184.0000057 magnetization
augmentation part 6.1306265 magnetization
Broyden mixing:
rms(total) = 0.19867E-03 rms(broyden)= 0.19857E-03
rms(prec ) = 0.21964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7557
8.6460 5.9653 3.6489 2.4862 2.4862 1.6247 1.6247 1.1760 1.1760 1.1530
1.1530 1.0603 1.0603 0.9256 0.9021 0.9021 0.8043 0.8043 0.7218 0.7218
0.4814 0.4814 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21510.38516023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01558242
PAW double counting = 18639.39495507 -18494.80076635
entropy T*S EENTRO = 0.05003073
eigenvalues EBANDS = -2131.13936831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94123802 eV
energy without entropy = -379.99126875 energy(sigma->0) = -379.95791493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2763437E-04 (-0.1220116E-06)
number of electron 184.0000057 magnetization
augmentation part 6.1306242 magnetization
Broyden mixing:
rms(total) = 0.18513E-03 rms(broyden)= 0.18486E-03
rms(prec ) = 0.20691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7672
8.6571 6.2729 3.8770 2.5537 2.5537 1.7409 1.7409 1.2602 1.2602 1.0481
1.0481 1.1340 1.1340 0.3767 0.4814 0.4814 1.0479 0.9375 0.9375 0.8012
0.8012 0.8290 0.7188 0.7188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21510.39343678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01564370
PAW double counting = 18639.43073947 -18494.83657559
entropy T*S EENTRO = 0.05002654
eigenvalues EBANDS = -2131.13115163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94126565 eV
energy without entropy = -379.99129219 energy(sigma->0) = -379.95794116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1678466E-04 (-0.1179587E-06)
number of electron 184.0000057 magnetization
augmentation part 6.1306149 magnetization
Broyden mixing:
rms(total) = 0.95471E-04 rms(broyden)= 0.94745E-04
rms(prec ) = 0.10503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7732
8.7163 6.5282 4.0807 2.6224 2.6224 1.9184 1.6139 1.2113 1.2113 1.0978
1.0978 1.1852 1.1852 1.1136 1.0306 1.0306 0.8026 0.8026 0.8391 0.8391
0.7206 0.7206 0.4814 0.4814 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21510.39811736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01571663
PAW double counting = 18639.56215785 -18494.96801137
entropy T*S EENTRO = 0.05003719
eigenvalues EBANDS = -2131.12655403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94128244 eV
energy without entropy = -379.99131963 energy(sigma->0) = -379.95796150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9725509E-05 (-0.4099367E-07)
number of electron 184.0000057 magnetization
augmentation part 6.1306149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15154.68178306
-Hartree energ DENC = -21510.39875981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01560449
PAW double counting = 18639.58893840 -18494.99477220
entropy T*S EENTRO = 0.05003660
eigenvalues EBANDS = -2131.12582830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.94129216 eV
energy without entropy = -379.99132876 energy(sigma->0) = -379.95797103
--------------------------------------------------------------------------------------------------------
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 -57.3400 2 -57.4495 3 -57.9084 4 -57.9130 5 -57.5021
6 -57.7842 7 -92.9612 8 -93.3287 9 -93.0650 10 -93.2456
11 -92.9023 12 -93.5696 13 -93.6559 14 -93.1163 15 -92.9199
16 -92.8846 17 -79.4466 18 -79.6022 19 -80.3971 20 -80.1734
21 -79.9931 22 -79.9024 23 -80.2496 24 -80.1998 25 -72.0967
26 -72.3239 27 -72.2199 28 -72.0009 29 -72.2144 30 -72.2992
31 -41.6252 32 -41.4809 33 -43.5244 34 -41.2095 35 -41.1832
36 -41.2859 37 -41.7340 38 -41.7584 39 -41.6939 40 -44.6638
41 -44.5935 42 -39.8744 43 -40.0228 44 -39.9545 45 -39.5628
46 -39.8328 47 -39.9934 48 -43.0025 49 -42.9887 50 -43.7739
51 -42.3726 52 -41.7561 53 -41.8153 54 -44.0255 55 -41.9093
56 -41.1970 57 -41.6302 58 -41.4540 59 -41.5138 60 -41.3801
61 -44.7263 62 -44.9376 63 -39.8150 64 -39.7144 65 -39.9454
66 -39.7509 67 -39.8184 68 -39.8844 69 -42.9883 70 -43.0276
71 -42.9891 72 -43.0414
E-fermi : -5.1891 XC(G=0): -1.0266 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9558 2.00000
2 -24.8959 2.00000
3 -24.4809 2.00000
4 -24.4086 2.00000
5 -24.3609 2.00000
6 -24.1175 2.00000
7 -23.8703 2.00000
8 -23.6191 2.00000
9 -20.7188 2.00000
10 -20.4668 2.00000
11 -20.4315 2.00000
12 -20.3261 2.00000
13 -19.5834 2.00000
14 -19.4688 2.00000
15 -17.2000 2.00000
16 -17.1759 2.00000
17 -16.7163 2.00000
18 -16.6689 2.00000
19 -16.3767 2.00000
20 -16.2699 2.00000
21 -13.7304 2.00000
22 -13.5081 2.00000
23 -13.4848 2.00000
24 -13.2098 2.00000
25 -13.0667 2.00000
26 -12.7623 2.00000
27 -12.6569 2.00000
28 -12.4708 2.00000
29 -12.4126 2.00000
30 -12.2691 2.00000
31 -11.9869 2.00000
32 -11.8033 2.00000
33 -11.4595 2.00000
34 -11.3800 2.00000
35 -11.3322 2.00000
36 -11.2336 2.00000
37 -10.6489 2.00000
38 -10.2725 2.00000
39 -10.2152 2.00000
40 -10.1671 2.00000
41 -9.9188 2.00000
42 -9.8693 2.00000
43 -9.7476 2.00000
44 -9.6297 2.00000
45 -9.6041 2.00000
46 -9.5799 2.00000
47 -9.4372 2.00000
48 -9.4316 2.00000
49 -9.3894 2.00000
50 -9.1904 2.00000
51 -9.1783 2.00000
52 -9.1621 2.00000
53 -9.0515 2.00000
54 -8.9754 2.00000
55 -8.9294 2.00000
56 -8.8731 2.00000
57 -8.7266 2.00000
58 -8.6832 2.00000
59 -8.6055 2.00000
60 -8.5577 2.00000
61 -8.5226 2.00000
62 -8.3639 2.00000
63 -8.2763 2.00000
64 -8.2635 2.00000
65 -8.1490 2.00000
66 -8.0471 2.00000
67 -7.9948 2.00000
68 -7.8349 2.00000
69 -7.7602 2.00000
70 -7.7157 2.00000
71 -7.6483 2.00000
72 -7.5779 2.00000
73 -7.4227 2.00000
74 -7.3627 2.00000
75 -7.3139 2.00000
76 -7.2410 2.00000
77 -7.1111 2.00000
78 -7.0756 2.00000
79 -7.0246 2.00000
80 -6.7500 2.00000
81 -6.7152 2.00000
82 -6.5745 2.00000
83 -6.5380 2.00000
84 -6.3023 2.00000
85 -6.1285 2.00000
86 -5.9892 2.00000
87 -5.9001 2.00001
88 -5.7501 2.00053
89 -5.4294 2.07074
90 -5.3691 2.02272
91 -5.3578 2.00074
92 -5.3251 1.90526
93 -0.8236 -0.00000
94 -0.7473 -0.00000
95 -0.6219 -0.00000
96 -0.4283 -0.00000
97 -0.2988 -0.00000
98 -0.1499 -0.00000
99 -0.1044 -0.00000
100 -0.0285 -0.00000
101 0.0688 -0.00000
102 0.1376 0.00000
103 0.1910 0.00000
104 0.2784 0.00000
105 0.3335 0.00000
106 0.4198 0.00000
107 0.4324 0.00000
108 0.4610 0.00000
109 0.4774 0.00000
110 0.5687 0.00000
111 0.5932 0.00000
112 0.6618 0.00000
113 0.6893 0.00000
114 0.6971 0.00000
115 0.7254 0.00000
116 0.7534 0.00000
117 0.7946 0.00000
118 0.7972 0.00000
119 0.8135 0.00000
120 0.8585 0.00000
121 0.8830 0.00000
122 0.9023 0.00000
123 0.9491 0.00000
124 0.9682 0.00000
125 0.9867 0.00000
126 1.0608 0.00000
127 1.0857 0.00000
128 1.0966 0.00000
129 1.1388 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
10.167 13.519 0.001 0.003 -0.000 -0.003 -0.010 0.001
13.519 17.976 0.001 0.004 -0.001 -0.004 -0.013 0.001
0.001 0.001 -4.302 0.002 -0.003 8.417 -0.003 0.006
0.003 0.004 0.002 -4.300 0.000 -0.003 8.414 -0.001
-0.000 -0.001 -0.003 0.000 -4.295 0.006 -0.001 8.404
-0.003 -0.004 8.417 -0.003 0.006 -18.602 0.005 -0.011
-0.010 -0.013 -0.003 8.414 -0.001 0.005 -18.596 0.002
0.001 0.001 0.006 -0.001 8.404 -0.011 0.002 -18.577
total augmentation occupancy for first ion, spin component: 1
7.485 -3.207 0.079 0.175 0.011 0.012 0.028 0.002
-3.207 1.402 -0.058 -0.141 0.002 -0.006 -0.016 -0.001
0.079 -0.058 1.596 -0.007 -0.009 0.139 -0.004 0.006
0.175 -0.141 -0.007 1.607 0.022 -0.004 0.136 0.001
0.011 0.002 -0.009 0.022 1.656 0.006 0.001 0.128
0.012 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001
0.028 -0.016 -0.004 0.136 0.001 -0.001 0.012 0.000
0.002 -0.001 0.006 0.001 0.128 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 4426.33446 4595.86581 6132.46899 497.12668 -589.66149 1143.66246
Hartree 6410.87428 6739.14801 8360.37613 464.56061 -489.18318 1079.31227
E(xc) -723.09069 -723.75848 -723.59049 0.19064 -0.45273 -0.05142
Local -12815.93367-13327.84374-16465.40922 -960.57955 1053.37044 -2211.77723
n-local -66.62683 -62.40127 -65.54786 -2.54408 0.70316 1.43951
augment 10.90837 10.61696 9.48632 0.01218 1.56012 -0.74256
Kinetic 2744.46174 2737.56846 2726.54154 2.68901 25.25721 -11.87209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3095834 -18.0414994 -12.9118533 1.4554858 1.5935220 -0.0290499
in kB -0.0551119 -3.2117424 -2.2985643 0.2591052 0.2836783 -0.0051714
external PRESSURE = -1.8551395 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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-.367E+02 -.777E+02 -.859E+02 0.371E+02 0.832E+02 0.945E+02 -.436E+00 -.483E+01 -.756E+01 -.832E-05 -.501E-04 0.142E-04
-.427E+02 0.146E+02 0.545E+02 0.432E+02 -.148E+02 -.575E+02 -.426E+00 0.286E+00 0.299E+01 0.239E-04 0.181E-04 -.450E-04
-.709E+02 0.333E+02 -.173E+02 0.734E+02 -.348E+02 0.190E+02 -.240E+01 0.116E+01 -.172E+01 0.504E-04 -.372E-05 -.455E-04
0.340E+02 0.458E+02 0.104E+01 -.364E+02 -.470E+02 -.503E-02 0.259E+01 0.140E+01 -.880E+00 -.560E-04 -.131E-04 -.184E-04
0.428E+01 0.689E+00 0.531E+02 -.483E+01 0.995E+00 -.554E+02 0.580E+00 -.171E+01 0.247E+01 -.223E-04 0.259E-04 -.223E-04
0.310E+02 -.336E+01 -.301E+02 -.334E+02 0.545E+01 0.305E+02 0.228E+01 -.203E+01 -.560E+00 -.103E-03 0.434E-04 -.407E-04
0.156E+02 0.586E+02 -.243E+02 -.166E+02 -.612E+02 0.246E+02 0.114E+01 0.279E+01 -.376E+00 -.578E-04 -.537E-04 -.471E-04
-.243E+02 -.551E+02 -.577E+02 0.251E+02 0.623E+02 0.597E+02 -.712E+00 -.703E+01 -.184E+01 0.211E-04 0.166E-03 0.292E-04
-.795E+02 0.562E+02 -.463E+02 0.858E+02 -.603E+02 0.480E+02 -.603E+01 0.395E+01 -.171E+01 0.142E-03 -.786E-04 0.111E-04
-.696E+02 0.124E+02 0.668E+02 0.746E+02 -.110E+02 -.716E+02 -.503E+01 -.146E+01 0.490E+01 0.443E-05 0.313E-04 0.434E-05
-.338E+02 0.861E+02 -.294E+02 0.356E+02 -.919E+02 0.335E+02 -.180E+01 0.572E+01 -.404E+01 -.140E-04 0.240E-04 0.627E-06
-----------------------------------------------------------------------------------------------
0.341E+02 -.407E+02 -.177E+02 -.192E-12 -.441E-12 -.142E-13 -.340E+02 0.407E+02 0.177E+02 -.262E-03 -.357E-03 -.191E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77409 10.49206 5.18306 -0.293111 -0.032409 -0.108672
8.39345 7.87513 4.48421 -0.079726 -0.093048 -0.042457
4.49099 9.06978 3.71039 -0.084666 0.007623 -0.003808
19.71149 12.93303 7.00545 -1.336102 0.822638 0.434882
17.12816 11.58114 7.99711 -0.689057 -2.115229 -0.078448
17.57186 15.49407 6.96720 0.080239 -0.104174 -0.083099
8.35126 9.73814 4.55744 -0.247251 -0.121928 0.126483
5.40469 10.67699 3.98267 -0.000429 -0.081113 0.068219
10.90806 10.64430 5.68173 -0.596756 -0.047947 -0.195661
13.25274 9.33220 5.02823 0.059936 -0.110985 -0.643480
11.51003 8.30334 7.52948 0.124756 0.175766 -0.306424
18.33998 11.55905 6.60691 1.272923 -0.093698 0.266317
19.17303 14.63336 6.29649 -0.739993 0.410127 -0.094736
18.83794 8.46546 6.23373 0.007260 -0.896117 -0.293956
16.75662 6.48832 5.18849 0.184103 0.419637 -0.079740
16.64389 7.36439 8.10232 0.586848 0.042924 0.562088
8.79392 10.33443 3.07935 0.041987 -0.056356 0.106840
9.30521 10.28388 5.78717 0.600335 -0.116332 0.413181
6.16362 11.22386 2.59485 -0.207172 0.166683 -0.293130
4.34777 11.88054 4.42344 -0.387343 0.016167 -0.002591
17.46998 11.86617 5.23694 0.219507 0.139805 -0.225883
18.99388 10.03644 6.64068 -0.306906 0.712113 -0.298744
18.90174 14.39757 4.65664 0.246449 -0.596639 0.376500
20.38525 15.78585 6.43113 -0.088938 -0.987252 -1.069256
11.84851 9.21325 6.03979 -0.261123 -0.064542 0.493219
10.75042 9.13368 8.81888 -0.175529 0.602025 0.371157
13.16643 11.01060 4.45208 -3.686451 0.909554 -0.896932
17.36998 7.53396 6.50984 -0.246628 -0.153125 -0.163704
17.74682 7.71362 9.41318 -0.699517 -0.071363 -0.500978
17.77356 5.22387 4.59312 0.005167 0.140216 0.018251
6.48160 9.92212 6.07692 -0.138268 -0.029842 0.031925
7.09239 11.48639 5.53865 -0.076082 0.017055 -0.033397
8.07365 10.81326 2.62377 -0.096972 0.067886 -0.033874
8.23432 7.41213 5.47074 -0.006661 0.038533 -0.039246
9.34903 7.49882 4.08403 -0.034403 0.090322 0.024781
7.59734 7.52830 3.80458 0.038461 -0.072446 0.024783
3.69578 9.19524 2.96342 -0.097643 -0.077686 -0.057187
4.02855 8.73540 4.65369 -0.030875 -0.015745 -0.040447
5.15594 8.26097 3.36852 0.000910 0.082718 -0.003526
5.59954 11.65655 1.92724 0.151598 -0.090927 0.136525
3.50837 11.58568 4.81486 0.054158 0.116756 -0.043649
11.11031 11.06118 4.24779 -1.416317 -0.329879 0.375171
11.21904 11.78798 6.58243 -0.091531 0.015692 0.130396
14.48104 9.22743 5.83833 0.355757 0.000351 0.062613
13.35581 8.15823 3.95026 -0.290296 1.240474 0.723309
10.58092 7.22043 7.19411 -0.274792 -0.350819 -0.214688
12.74426 7.74260 8.12550 0.313982 0.016908 -0.185061
9.79903 9.47733 8.74021 -0.249677 -0.124938 -0.194313
11.21905 9.72589 9.50477 0.291308 -0.183901 -0.213716
13.83818 11.60800 4.74209 4.146107 1.845935 1.263551
12.31920 11.81585 4.53021 2.624614 -3.409620 -0.819378
19.56892 13.04674 8.10181 -0.468554 0.056590 0.045720
20.81346 12.99573 7.05701 0.005051 -0.838863 -1.032335
17.79581 12.46484 4.53298 0.119414 -0.108708 0.368569
17.48505 12.15959 8.80020 0.166365 1.207244 1.231785
16.79694 10.60125 8.45741 0.927435 0.354161 -0.490363
16.17001 11.86476 7.62311 -0.927914 1.150965 -0.278491
17.49571 16.50580 6.52219 0.267613 -0.131519 -0.058838
17.56256 15.65879 8.05367 0.140889 -0.093556 0.151917
16.59701 15.02819 6.72563 0.369571 -0.286399 -0.035727
18.98126 15.10792 4.01218 0.062620 0.356835 -0.031088
20.40913 16.28083 7.23852 0.049427 0.689627 1.013167
19.04343 8.30848 4.75825 0.090970 0.035222 0.020341
19.94922 7.89748 7.02052 0.200567 -0.325913 0.036012
15.50209 5.82394 5.66341 0.113881 0.153959 0.150971
16.48657 7.33353 3.98115 0.033928 -0.029799 0.155356
15.56117 8.35242 8.35315 -0.115978 0.070723 -0.137933
16.09979 5.97325 8.26096 0.123458 0.140327 -0.107963
17.85573 8.68908 9.65972 0.099263 0.185048 0.161735
18.57407 7.18153 9.63473 0.274891 -0.201306 -0.025354
18.49786 5.43507 3.90918 -0.025933 0.003059 0.062169
18.03583 4.42862 5.16722 0.016844 -0.057541 0.050336
-----------------------------------------------------------------------------------
total drift: 0.008871 -0.019239 0.022973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -379.9412921616 eV
energy without entropy= -379.9913287626 energy(sigma->0) = -379.95797103
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.674 1.514 0.014 2.202
2 0.672 1.504 0.017 2.192
3 0.672 1.506 0.017 2.195
4 0.667 1.441 0.013 2.122
5 0.678 1.539 0.018 2.234
6 0.670 1.480 0.017 2.167
7 0.674 0.977 0.340 1.991
8 0.676 0.976 0.328 1.979
9 0.682 0.970 0.283 1.935
10 0.674 0.940 0.223 1.838
11 0.678 0.984 0.237 1.900
12 0.661 0.930 0.323 1.913
13 0.667 0.915 0.294 1.876
14 0.673 0.963 0.278 1.914
15 0.677 0.963 0.225 1.864
16 0.678 0.968 0.229 1.876
17 1.244 2.950 0.010 4.205
18 1.246 2.962 0.007 4.215
19 1.243 2.950 0.010 4.202
20 1.246 2.943 0.011 4.200
21 1.242 2.950 0.010 4.201
22 1.239 2.970 0.005 4.215
23 1.238 2.958 0.010 4.206
24 1.245 2.952 0.011 4.209
25 0.974 2.190 0.006 3.170
26 0.963 2.240 0.014 3.217
27 0.977 2.196 0.015 3.188
28 0.974 2.171 0.006 3.151
29 0.961 2.237 0.014 3.212
30 0.963 2.234 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.161
42 0.154 0.001 0.000 0.155
43 0.152 0.001 0.000 0.153
44 0.154 0.001 0.000 0.154
45 0.140 0.000 0.000 0.141
46 0.155 0.001 0.000 0.156
47 0.152 0.001 0.000 0.153
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.184 0.006 0.000 0.190
51 0.128 0.003 0.000 0.130
52 0.159 0.002 0.000 0.161
53 0.157 0.002 0.000 0.159
54 0.148 0.006 0.000 0.154
55 0.172 0.003 0.000 0.175
56 0.155 0.002 0.000 0.157
57 0.168 0.003 0.000 0.171
58 0.160 0.002 0.000 0.163
59 0.163 0.002 0.000 0.165
60 0.160 0.002 0.000 0.162
61 0.156 0.006 0.000 0.162
62 0.162 0.006 0.000 0.169
63 0.152 0.001 0.000 0.153
64 0.155 0.001 0.000 0.155
65 0.150 0.001 0.000 0.151
66 0.150 0.001 0.000 0.151
67 0.153 0.001 0.000 0.153
68 0.150 0.001 0.000 0.151
69 0.163 0.004 0.000 0.167
70 0.163 0.004 0.000 0.168
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.58 3.00 91.71
total amount of memory used by VASP MPI-rank0 563003. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 730.732
User time (sec): 644.718
System time (sec): 86.014
Elapsed time (sec): 730.617
Maximum memory used (kb): 1294552.
Average memory used (kb): N/A
Minor page faults: 376805
Major page faults: 0
Voluntary context switches: 12976