iterations/neb0_image07_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 05:03:06
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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.271 0.396 0.283- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.141 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.644 0.641 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.551 0.583 0.493- 57 1.10 55 1.10 56 1.10 12 1.84
6 0.592 0.777 0.481- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.273 0.489 0.290- 17 1.65 18 1.65 2 1.87 1 1.88
8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.538 0.366- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.450 0.473 0.360- 45 1.49 44 1.51 25 1.73 27 1.74
11 0.378 0.421 0.491- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.605 0.577 0.436- 22 1.64 21 1.66 5 1.84 4 1.86
13 0.640 0.727 0.435- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.632 0.423 0.429- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.567 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.562 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.77
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.361- 9 1.65 7 1.65
19 0.197 0.561 0.157- 40 0.97 8 1.68
20 0.137 0.596 0.278- 41 0.97 8 1.67
21 0.598 0.585 0.327- 54 0.98 12 1.66
22 0.623 0.501 0.457- 14 1.64 12 1.64
23 0.635 0.715 0.325- 61 0.97 13 1.68
24 0.687 0.769 0.451- 62 0.97 13 1.66
25 0.398 0.474 0.407- 10 1.73 9 1.75 11 1.76
26 0.349 0.459 0.577- 49 1.02 48 1.02 11 1.72
27 0.465 0.557 0.357- 51 1.02 50 1.04 10 1.74
28 0.587 0.371 0.447- 14 1.74 15 1.75 16 1.77
29 0.598 0.386 0.640- 70 1.02 69 1.02 16 1.72
30 0.602 0.259 0.321- 72 1.02 71 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.227 0.577 0.356- 1 1.10
33 0.260 0.542 0.161- 17 0.98
34 0.266 0.373 0.349- 2 1.10
35 0.302 0.377 0.257- 2 1.10
36 0.244 0.379 0.239- 2 1.10
37 0.114 0.461 0.183- 3 1.10
38 0.125 0.437 0.296- 3 1.10
39 0.163 0.415 0.210- 3 1.10
40 0.178 0.584 0.114- 19 0.97
41 0.108 0.583 0.304- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.428- 9 1.50
44 0.477 0.425 0.417- 10 1.51
45 0.454 0.451 0.265- 10 1.49
46 0.347 0.371 0.451- 11 1.49
47 0.418 0.387 0.530- 11 1.49
48 0.318 0.476 0.565- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.495 0.566 0.323- 27 1.04
51 0.467 0.578 0.418- 27 1.02
52 0.638 0.641 0.553- 4 1.10
53 0.679 0.623 0.469- 4 1.10
54 0.611 0.626 0.302- 21 0.98
55 0.550 0.576 0.566- 5 1.10
56 0.534 0.540 0.463- 5 1.10
57 0.533 0.629 0.475- 5 1.10
58 0.591 0.827 0.451- 6 1.10
59 0.594 0.782 0.553- 6 1.10
60 0.559 0.753 0.465- 6 1.10
61 0.643 0.753 0.287- 23 0.97
62 0.687 0.803 0.496- 24 0.97
63 0.644 0.418 0.332- 14 1.50
64 0.672 0.403 0.484- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.559 0.365 0.279- 15 1.49
67 0.525 0.417 0.562- 16 1.49
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.02
70 0.625 0.357 0.654- 29 1.02
71 0.627 0.270 0.277- 30 1.02
72 0.612 0.221 0.362- 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)
0.218756040 0.526266120 0.331906720
0.270778580 0.395965740 0.283370920
0.140595930 0.455023770 0.233278470
0.644345650 0.640802170 0.480671500
0.550743710 0.583498830 0.493411920
0.591506750 0.776624400 0.480526090
0.272552750 0.489167940 0.290002150
0.172097620 0.534760270 0.251055370
0.363785710 0.538494000 0.365843940
0.450399430 0.472534330 0.360130730
0.378101070 0.420759020 0.491427020
0.605082890 0.577107010 0.436485160
0.639512500 0.726898560 0.435425720
0.632450550 0.422807330 0.429454030
0.567471090 0.321591110 0.358890700
0.562251550 0.367611300 0.554001990
0.285206050 0.521783430 0.191920770
0.312218400 0.510165960 0.361274660
0.196535760 0.560962600 0.156850320
0.136680360 0.595620450 0.278404590
0.598189010 0.584905330 0.326998630
0.622966560 0.500944770 0.456854720
0.634748810 0.715460870 0.325159010
0.686865380 0.768585750 0.450893050
0.397653780 0.474325200 0.407003650
0.349203700 0.458886880 0.576793040
0.465168500 0.556704570 0.356733470
0.586881300 0.370878280 0.447122300
0.597797170 0.386320470 0.640190070
0.602177670 0.258758790 0.320900730
0.207197370 0.497643140 0.390398780
0.226733380 0.577052430 0.356051450
0.259826190 0.542418450 0.161435500
0.265586190 0.372887060 0.349116760
0.302488870 0.376918340 0.256585200
0.244001870 0.378987510 0.238579780
0.114060890 0.461239720 0.183227710
0.125030400 0.437365810 0.295510930
0.162948540 0.415103750 0.209744690
0.177990000 0.583729880 0.113561460
0.108333090 0.583130020 0.304300350
0.380192490 0.558249390 0.276078590
0.363218480 0.597272290 0.427500650
0.477307940 0.424981470 0.416974490
0.454333860 0.451153400 0.265481920
0.346730960 0.371330560 0.450866140
0.418079160 0.386996740 0.529895000
0.317666400 0.475687140 0.565256010
0.365255170 0.489645100 0.620290670
0.494810230 0.566243980 0.322766300
0.466722840 0.578383360 0.418237900
0.637982320 0.641172400 0.553125050
0.678552250 0.622635970 0.468903550
0.611129880 0.625802400 0.301770150
0.550239260 0.576355030 0.566244860
0.534341300 0.539792400 0.462827080
0.532933860 0.629371720 0.475467260
0.590761410 0.827061530 0.451053610
0.593537960 0.782306120 0.553457340
0.559369040 0.752664080 0.465355730
0.642702580 0.752805530 0.287010020
0.687048490 0.803162040 0.496182000
0.643756730 0.418087350 0.332227650
0.671637970 0.402689550 0.484142370
0.525626430 0.289731780 0.391748950
0.559192720 0.364732260 0.279218340
0.525261250 0.416967800 0.561507530
0.545046710 0.298030590 0.565596410
0.603911460 0.434986320 0.655889150
0.624714590 0.357203090 0.654133440
0.626890490 0.270033680 0.277019810
0.611802580 0.221076560 0.362086080
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)
0.21875604 0.52626612 0.33190672
0.27077858 0.39596574 0.28337092
0.14059593 0.45502377 0.23327847
0.64434565 0.64080217 0.48067150
0.55074371 0.58349883 0.49341192
0.59150675 0.77662440 0.48052609
0.27255275 0.48916794 0.29000215
0.17209762 0.53476027 0.25105537
0.36378571 0.53849400 0.36584394
0.45039943 0.47253433 0.36013073
0.37810107 0.42075902 0.49142702
0.60508289 0.57710701 0.43648516
0.63951250 0.72689856 0.43542572
0.63245055 0.42280733 0.42945403
0.56747109 0.32159111 0.35889070
0.56225155 0.36761130 0.55400199
0.28520605 0.52178343 0.19192077
0.31221840 0.51016596 0.36127466
0.19653576 0.56096260 0.15685032
0.13668036 0.59562045 0.27840459
0.59818901 0.58490533 0.32699863
0.62296656 0.50094477 0.45685472
0.63474881 0.71546087 0.32515901
0.68686538 0.76858575 0.45089305
0.39765378 0.47432520 0.40700365
0.34920370 0.45888688 0.57679304
0.46516850 0.55670457 0.35673347
0.58688130 0.37087828 0.44712230
0.59779717 0.38632047 0.64019007
0.60217767 0.25875879 0.32090073
0.20719737 0.49764314 0.39039878
0.22673338 0.57705243 0.35605145
0.25982619 0.54241845 0.16143550
0.26558619 0.37288706 0.34911676
0.30248887 0.37691834 0.25658520
0.24400187 0.37898751 0.23857978
0.11406089 0.46123972 0.18322771
0.12503040 0.43736581 0.29551093
0.16294854 0.41510375 0.20974469
0.17799000 0.58372988 0.11356146
0.10833309 0.58313002 0.30430035
0.38019249 0.55824939 0.27607859
0.36321848 0.59727229 0.42750065
0.47730794 0.42498147 0.41697449
0.45433386 0.45115340 0.26548192
0.34673096 0.37133056 0.45086614
0.41807916 0.38699674 0.52989500
0.31766640 0.47568714 0.56525601
0.36525517 0.48964510 0.62029067
0.49481023 0.56624398 0.32276630
0.46672284 0.57838336 0.41823790
0.63798232 0.64117240 0.55312505
0.67855225 0.62263597 0.46890355
0.61112988 0.62580240 0.30177015
0.55023926 0.57635503 0.56624486
0.53434130 0.53979240 0.46282708
0.53293386 0.62937172 0.47546726
0.59076141 0.82706153 0.45105361
0.59353796 0.78230612 0.55345734
0.55936904 0.75266408 0.46535573
0.64270258 0.75280553 0.28701002
0.68704849 0.80316204 0.49618200
0.64375673 0.41808735 0.33222765
0.67163797 0.40268955 0.48414237
0.52562643 0.28973178 0.39174895
0.55919272 0.36473226 0.27921834
0.52526125 0.41696780 0.56150753
0.54504671 0.29803059 0.56559641
0.60391146 0.43498632 0.65588915
0.62471459 0.35720309 0.65413344
0.62689049 0.27003368 0.27701981
0.61180258 0.22107656 0.36208608
position of ions in cartesian coordinates (Angst):
6.56268120 10.52532240 4.97860080
8.12335740 7.91931480 4.25056380
4.21787790 9.10047540 3.49917705
19.33036950 12.81604340 7.21007250
16.52231130 11.66997660 7.40117880
17.74520250 15.53248800 7.20789135
8.17658250 9.78335880 4.35003225
5.16292860 10.69520540 3.76583055
10.91357130 10.76988000 5.48765910
13.51198290 9.45068660 5.40196095
11.34303210 8.41518040 7.37140530
18.15248670 11.54214020 6.54727740
19.18537500 14.53797120 6.53138580
18.97351650 8.45614660 6.44181045
17.02413270 6.43182220 5.38336050
16.86754650 7.35222600 8.31002985
8.55618150 10.43566860 2.87881155
9.36655200 10.20331920 5.41911990
5.89607280 11.21925200 2.35275480
4.10041080 11.91240900 4.17606885
17.94567030 11.69810660 4.90497945
18.68899680 10.01889540 6.85282080
19.04246430 14.30921740 4.87738515
20.60596140 15.37171500 6.76339575
11.92961340 9.48650400 6.10505475
10.47611100 9.17773760 8.65189560
13.95505500 11.13409140 5.35100205
17.60643900 7.41756560 6.70683450
17.93391510 7.72640940 9.60285105
18.06533010 5.17517580 4.81351095
6.21592110 9.95286280 5.85598170
6.80200140 11.54104860 5.34077175
7.79478570 10.84836900 2.42153250
7.96758570 7.45774120 5.23675140
9.07466610 7.53836680 3.84877800
7.32005610 7.57975020 3.57869670
3.42182670 9.22479440 2.74841565
3.75091200 8.74731620 4.43266395
4.88845620 8.30207500 3.14617035
5.33970000 11.67459760 1.70342190
3.24999270 11.66260040 4.56450525
11.40577470 11.16498780 4.14117885
10.89655440 11.94544580 6.41250975
14.31923820 8.49962940 6.25461735
13.63001580 9.02306800 3.98222880
10.40192880 7.42661120 6.76299210
12.54237480 7.73993480 7.94842500
9.52999200 9.51374280 8.47884015
10.95765510 9.79290200 9.30436005
14.84430690 11.32487960 4.84149450
14.00168520 11.56766720 6.27356850
19.13946960 12.82344800 8.29687575
20.35656750 12.45271940 7.03355325
18.33389640 12.51604800 4.52655225
16.50717780 11.52710060 8.49367290
16.03023900 10.79584800 6.94240620
15.98801580 12.58743440 7.13200890
17.72284230 16.54123060 6.76580415
17.80613880 15.64612240 8.30186010
16.78107120 15.05328160 6.98033595
19.28107740 15.05611060 4.30515030
20.61145470 16.06324080 7.44273000
19.31270190 8.36174700 4.98341475
20.14913910 8.05379100 7.26213555
15.76879290 5.79463560 5.87623425
16.77578160 7.29464520 4.18827510
15.75783750 8.33935600 8.42261295
16.35140130 5.96061180 8.48394615
18.11734380 8.69972640 9.83833725
18.74143770 7.14406180 9.81200160
18.80671470 5.40067360 4.15529715
18.35407740 4.42153120 5.43129120
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2391
Maximum index for augmentation-charges 1429 (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) : 0.1449486E+04 (-0.4423388E+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 = 15061.73382501
-Hartree energ DENC = -20578.39912676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22583561
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00373357
eigenvalues EBANDS = -1103.92807126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.48614835 eV
energy without entropy = 1449.48241478 energy(sigma->0) = 1449.48490383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1213718E+04 (-0.1138173E+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 = 15061.73382501
-Hartree energ DENC = -20578.39912676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22583561
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05565318
eigenvalues EBANDS = -2317.69836787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.76777135 eV
energy without entropy = 235.71211817 energy(sigma->0) = 235.74922029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6028038E+03 (-0.5993565E+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 = 15061.73382501
-Hartree energ DENC = -20578.39912676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22583561
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02309924
eigenvalues EBANDS = -2920.46958169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.03599641 eV
energy without entropy = -367.05909565 energy(sigma->0) = -367.04369615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6606746E+02 (-0.6582768E+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 = 15061.73382501
-Hartree energ DENC = -20578.39912676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22583561
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03811271
eigenvalues EBANDS = -2986.55205898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10346023 eV
energy without entropy = -433.14157294 energy(sigma->0) = -433.11616447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1423163E+01 (-0.1420494E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2804417 magnetization
Broyden mixing:
rms(total) = 0.42649E+01 rms(broyden)= 0.42625E+01
rms(prec ) = 0.44247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -20578.39912676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.22583561
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03854946
eigenvalues EBANDS = -2987.97565911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52662361 eV
energy without entropy = -434.56517307 energy(sigma->0) = -434.53947343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4576165E+02 (-0.1492875E+02)
number of electron 183.9999978 magnetization
augmentation part 6.3731108 magnetization
Broyden mixing:
rms(total) = 0.20793E+01 rms(broyden)= 0.20785E+01
rms(prec ) = 0.21173E+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 = 15061.73382501
-Hartree energ DENC = -21006.48366931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.46116258
PAW double counting = 10135.44355813 -9989.95434271
entropy T*S EENTRO = 0.03831375
eigenvalues EBANDS = -2534.24552276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.76496973 eV
energy without entropy = -388.80328348 energy(sigma->0) = -388.77774098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3425556E+01 (-0.1291059E+01)
number of electron 183.9999979 magnetization
augmentation part 6.0928775 magnetization
Broyden mixing:
rms(total) = 0.10404E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21148.03756336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54744063
PAW double counting = 15025.67712156 -14880.89372552
entropy T*S EENTRO = 0.01892336
eigenvalues EBANDS = -2396.62714093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.33941366 eV
energy without entropy = -385.35833702 energy(sigma->0) = -385.34572144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1477486E+01 (-0.1827331E+00)
number of electron 183.9999978 magnetization
augmentation part 6.1824255 magnetization
Broyden mixing:
rms(total) = 0.43053E+00 rms(broyden)= 0.43046E+00
rms(prec ) = 0.45039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.2502 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21223.16522428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58653158
PAW double counting = 17291.73629426 -17147.17480502
entropy T*S EENTRO = 0.04973644
eigenvalues EBANDS = -2323.86999147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.86192790 eV
energy without entropy = -383.91166433 energy(sigma->0) = -383.87850671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5158184E+00 (-0.1667690E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1609442 magnetization
Broyden mixing:
rms(total) = 0.11541E+00 rms(broyden)= 0.11522E+00
rms(prec ) = 0.13566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
2.3324 1.0693 1.0693 0.7883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21305.09596354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58714514
PAW double counting = 18936.08803223 -18791.81465988
entropy T*S EENTRO = 0.02901067
eigenvalues EBANDS = -2245.11520474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34610952 eV
energy without entropy = -383.37512019 energy(sigma->0) = -383.35577974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7993944E-01 (-0.1504545E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1499359 magnetization
Broyden mixing:
rms(total) = 0.91463E-01 rms(broyden)= 0.91426E-01
rms(prec ) = 0.10829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
2.2914 1.1861 0.9169 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21325.70749376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22059521
PAW double counting = 19066.11573698 -18921.83303869
entropy T*S EENTRO = 0.04422896
eigenvalues EBANDS = -2225.08172938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26617008 eV
energy without entropy = -383.31039904 energy(sigma->0) = -383.28091307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4170001E-01 (-0.6411408E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1447984 magnetization
Broyden mixing:
rms(total) = 0.60848E-01 rms(broyden)= 0.60771E-01
rms(prec ) = 0.76615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2516
2.1559 1.7034 1.0463 1.0463 0.7789 0.7789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21337.99771061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40794737
PAW double counting = 19052.18160341 -18907.84779690
entropy T*S EENTRO = 0.05146745
eigenvalues EBANDS = -2212.99551139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22447007 eV
energy without entropy = -383.27593752 energy(sigma->0) = -383.24162589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2292191E-01 (-0.2008117E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1449489 magnetization
Broyden mixing:
rms(total) = 0.39311E-01 rms(broyden)= 0.39275E-01
rms(prec ) = 0.53979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.2511 2.2511 1.0941 1.0941 0.7745 0.7219 0.7219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21354.55366743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67315506
PAW double counting = 19031.86264892 -18887.47524969
entropy T*S EENTRO = 0.04991868
eigenvalues EBANDS = -2196.73388430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20154816 eV
energy without entropy = -383.25146685 energy(sigma->0) = -383.21818773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1134805E-01 (-0.1999755E-02)
number of electron 183.9999978 magnetization
augmentation part 6.1419811 magnetization
Broyden mixing:
rms(total) = 0.42818E-01 rms(broyden)= 0.42753E-01
rms(prec ) = 0.53329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2983
2.5619 2.5619 1.0952 1.0952 0.8470 0.8764 0.8764 0.4726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21370.13103785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92818813
PAW double counting = 19025.84013430 -18881.41812810
entropy T*S EENTRO = 0.05174622
eigenvalues EBANDS = -2181.43663341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19020011 eV
energy without entropy = -383.24194633 energy(sigma->0) = -383.20744885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5189941E-02 (-0.2102122E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1409099 magnetization
Broyden mixing:
rms(total) = 0.24314E-01 rms(broyden)= 0.24202E-01
rms(prec ) = 0.32892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.6325 2.6325 1.0987 1.0987 0.9096 0.8194 0.8194 0.5783 0.4724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21384.65272672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14595488
PAW double counting = 19016.87248778 -18872.42734739
entropy T*S EENTRO = 0.05261091
eigenvalues EBANDS = -2167.15152024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18501017 eV
energy without entropy = -383.23762108 energy(sigma->0) = -383.20254714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2942538E-02 (-0.8102871E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1391837 magnetization
Broyden mixing:
rms(total) = 0.16927E-01 rms(broyden)= 0.16884E-01
rms(prec ) = 0.24446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
3.2140 2.5251 1.2848 1.1660 1.1660 0.8222 0.8222 0.7989 0.4855 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21390.59560028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21481242
PAW double counting = 19007.53623305 -18863.08559735
entropy T*S EENTRO = 0.05055642
eigenvalues EBANDS = -2161.28388757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18795271 eV
energy without entropy = -383.23850913 energy(sigma->0) = -383.20480485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7383287E-02 (-0.3814972E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1388402 magnetization
Broyden mixing:
rms(total) = 0.16482E-01 rms(broyden)= 0.16471E-01
rms(prec ) = 0.21213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
3.5269 2.5268 1.4820 1.1625 1.1625 1.0248 0.8108 0.8108 0.6011 0.6011
0.4344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21401.35714370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31752451
PAW double counting = 18987.25054860 -18842.78773747
entropy T*S EENTRO = 0.05031773
eigenvalues EBANDS = -2150.64437628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19533600 eV
energy without entropy = -383.24565373 energy(sigma->0) = -383.21210858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8509546E-02 (-0.3722193E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1389032 magnetization
Broyden mixing:
rms(total) = 0.11676E-01 rms(broyden)= 0.11631E-01
rms(prec ) = 0.14913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
4.1409 2.4606 1.4943 1.4943 1.0416 1.0416 1.0590 0.7626 0.7626 0.5869
0.5869 0.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21407.84823337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36172739
PAW double counting = 18976.98781148 -18832.52250241
entropy T*S EENTRO = 0.05164771
eigenvalues EBANDS = -2144.20982695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20384554 eV
energy without entropy = -383.25549326 energy(sigma->0) = -383.22106145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7370241E-02 (-0.7818566E-03)
number of electron 183.9999978 magnetization
augmentation part 6.1384405 magnetization
Broyden mixing:
rms(total) = 0.19660E-01 rms(broyden)= 0.19600E-01
rms(prec ) = 0.22703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
5.0101 2.4022 2.4022 1.2933 1.1273 1.1273 0.8044 0.8044 0.8062 0.8062
0.5619 0.4148 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21412.78530549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39005935
PAW double counting = 18973.11103477 -18828.64162072
entropy T*S EENTRO = 0.05071614
eigenvalues EBANDS = -2139.31163044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21121578 eV
energy without entropy = -383.26193192 energy(sigma->0) = -383.22812116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7384381E-02 (-0.5355932E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1388788 magnetization
Broyden mixing:
rms(total) = 0.54025E-02 rms(broyden)= 0.52877E-02
rms(prec ) = 0.66498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
5.8875 2.8243 2.4794 1.4083 1.4083 1.0659 1.0659 1.0159 0.7944 0.7944
0.6392 0.6392 0.4031 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21416.71450264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40380242
PAW double counting = 18972.56906152 -18828.09968532
entropy T*S EENTRO = 0.05140076
eigenvalues EBANDS = -2135.40420750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21860017 eV
energy without entropy = -383.27000092 energy(sigma->0) = -383.23573375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8931885E-02 (-0.1066479E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1385065 magnetization
Broyden mixing:
rms(total) = 0.95049E-02 rms(broyden)= 0.94880E-02
rms(prec ) = 0.10700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
6.4259 3.1097 2.4513 1.5297 1.5297 1.2093 1.0241 1.0241 0.8145 0.8145
0.6977 0.6977 0.6262 0.4107 0.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21418.97713517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40287930
PAW double counting = 18978.00635098 -18833.53791351
entropy T*S EENTRO = 0.05189197
eigenvalues EBANDS = -2133.14913623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22753205 eV
energy without entropy = -383.27942402 energy(sigma->0) = -383.24482938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4864387E-02 (-0.7441524E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1384390 magnetization
Broyden mixing:
rms(total) = 0.21449E-02 rms(broyden)= 0.20876E-02
rms(prec ) = 0.26479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
6.8542 3.2357 2.3825 1.7349 1.4998 1.1344 1.0766 1.0766 0.8136 0.8136
0.8993 0.8993 0.6785 0.6378 0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21419.53361839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39070520
PAW double counting = 18981.96252011 -18837.49277512
entropy T*S EENTRO = 0.05119464
eigenvalues EBANDS = -2132.58595348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23239644 eV
energy without entropy = -383.28359108 energy(sigma->0) = -383.24946132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2427815E-02 (-0.1583810E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1385042 magnetization
Broyden mixing:
rms(total) = 0.23044E-02 rms(broyden)= 0.23008E-02
rms(prec ) = 0.26596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
7.2705 3.5354 2.2134 2.2134 1.8988 1.0583 1.0583 1.1081 1.0513 1.0513
0.8136 0.8136 0.7049 0.7049 0.6306 0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21419.85134893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38702745
PAW double counting = 18983.22095221 -18838.75061033
entropy T*S EENTRO = 0.05124443
eigenvalues EBANDS = -2132.26761968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23482425 eV
energy without entropy = -383.28606868 energy(sigma->0) = -383.25190573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2017962E-02 (-0.1181469E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1385102 magnetization
Broyden mixing:
rms(total) = 0.93589E-03 rms(broyden)= 0.92751E-03
rms(prec ) = 0.11943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
7.7196 4.2050 2.5480 2.5480 1.4419 1.4419 1.0285 1.0285 1.0668 1.0668
0.8116 0.8116 0.9363 0.7882 0.6574 0.6574 0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21420.03697759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38336879
PAW double counting = 18984.47537717 -18840.00525731
entropy T*S EENTRO = 0.05132073
eigenvalues EBANDS = -2132.08020460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23684221 eV
energy without entropy = -383.28816295 energy(sigma->0) = -383.25394912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1111903E-02 (-0.5105373E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1384110 magnetization
Broyden mixing:
rms(total) = 0.68947E-03 rms(broyden)= 0.68842E-03
rms(prec ) = 0.82634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
7.9296 4.6706 2.6011 2.6011 1.7839 1.7839 1.0701 1.0701 1.0830 1.0830
1.0616 0.8123 0.8123 0.8028 0.8028 0.6512 0.6512 0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21420.14586780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38166986
PAW double counting = 18985.09767593 -18840.62769262
entropy T*S EENTRO = 0.05128422
eigenvalues EBANDS = -2131.97055431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23795412 eV
energy without entropy = -383.28923833 energy(sigma->0) = -383.25504886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5735640E-03 (-0.2035432E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1383882 magnetization
Broyden mixing:
rms(total) = 0.34423E-03 rms(broyden)= 0.34392E-03
rms(prec ) = 0.43524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
8.1726 5.0014 2.6190 2.6190 1.8075 1.8075 1.0424 1.0424 1.1800 1.1800
0.8120 0.8120 1.0400 0.9541 0.9541 0.7544 0.6579 0.6579 0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21420.20753940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38156330
PAW double counting = 18984.35211166 -18839.88238568
entropy T*S EENTRO = 0.05129643
eigenvalues EBANDS = -2131.90910459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23852768 eV
energy without entropy = -383.28982411 energy(sigma->0) = -383.25562649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2071861E-03 (-0.5119871E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1383960 magnetization
Broyden mixing:
rms(total) = 0.23738E-03 rms(broyden)= 0.23702E-03
rms(prec ) = 0.30782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7410
8.3479 5.3575 2.8313 2.6477 2.0844 1.7469 1.7469 1.0644 1.0644 0.8124
0.8124 1.1185 1.1185 1.0124 1.0124 0.8262 0.8262 0.6553 0.6553 0.4103
0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21420.23028413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38129430
PAW double counting = 18983.89436640 -18839.42474339
entropy T*S EENTRO = 0.05129831
eigenvalues EBANDS = -2131.88619695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23873487 eV
energy without entropy = -383.29003317 energy(sigma->0) = -383.25583430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1644159E-03 (-0.6108373E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1383927 magnetization
Broyden mixing:
rms(total) = 0.25372E-03 rms(broyden)= 0.25314E-03
rms(prec ) = 0.29458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7479
8.5482 5.6500 3.1254 2.6340 2.2231 1.9511 1.3781 1.0496 1.0496 1.1512
1.1512 1.2052 0.8120 0.8120 0.9923 0.9923 0.7999 0.7999 0.6542 0.6542
0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21420.25332768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38138330
PAW double counting = 18983.60242466 -18839.13277011
entropy T*S EENTRO = 0.05127956
eigenvalues EBANDS = -2131.86341962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23889928 eV
energy without entropy = -383.29017884 energy(sigma->0) = -383.25599247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4776259E-04 (-0.1925624E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1383973 magnetization
Broyden mixing:
rms(total) = 0.14642E-03 rms(broyden)= 0.14635E-03
rms(prec ) = 0.17189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
8.5977 5.8286 3.5326 2.6160 2.4025 1.6747 1.4438 1.4438 1.0523 1.0523
1.2439 1.2439 0.8124 0.8124 1.0431 1.0431 0.8613 0.8613 0.8141 0.6552
0.6552 0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21420.26470722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38137945
PAW double counting = 18983.53156688 -18839.06188886
entropy T*S EENTRO = 0.05128892
eigenvalues EBANDS = -2131.85211682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23894705 eV
energy without entropy = -383.29023596 energy(sigma->0) = -383.25604335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3171745E-04 (-0.1260600E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1384009 magnetization
Broyden mixing:
rms(total) = 0.78950E-04 rms(broyden)= 0.78882E-04
rms(prec ) = 0.98153E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7852
8.6662 6.2196 3.7042 2.7064 2.2584 2.2584 1.5252 1.3602 1.3602 1.0551
1.0551 1.1413 1.1413 0.8123 0.8123 1.1115 0.9567 0.9567 0.8062 0.8062
0.6550 0.6550 0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21420.27256196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38144656
PAW double counting = 18983.46565861 -18838.99594470
entropy T*S EENTRO = 0.05129098
eigenvalues EBANDS = -2131.84439886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23897876 eV
energy without entropy = -383.29026975 energy(sigma->0) = -383.25607576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2131347E-04 (-0.8018368E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1383991 magnetization
Broyden mixing:
rms(total) = 0.68789E-04 rms(broyden)= 0.68706E-04
rms(prec ) = 0.79003E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7990
8.7454 6.5186 4.1418 2.6408 2.6408 2.1336 1.5288 1.5288 1.2672 1.2672
1.0536 1.0536 1.1268 1.1268 0.8123 0.8123 0.9682 0.9682 0.8492 0.8492
0.8110 0.6548 0.6548 0.4103 0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21420.27671861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38141094
PAW double counting = 18983.62809707 -18839.15836876
entropy T*S EENTRO = 0.05129558
eigenvalues EBANDS = -2131.84024691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23900008 eV
energy without entropy = -383.29029566 energy(sigma->0) = -383.25609860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8600338E-05 (-0.3867459E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1383991 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15061.73382501
-Hartree energ DENC = -21420.28120752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38148881
PAW double counting = 18983.66750643 -18839.19779013
entropy T*S EENTRO = 0.05129744
eigenvalues EBANDS = -2131.83583430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23900868 eV
energy without entropy = -383.29030612 energy(sigma->0) = -383.25610783
--------------------------------------------------------------------------------------------------------
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 -57.5466 2 -57.3957 3 -57.9454 4 -57.6504 5 -57.5322
6 -58.0619 7 -93.0209 8 -93.4883 9 -92.9705 10 -92.7275
11 -92.7760 12 -93.1431 13 -93.6101 14 -93.1491 15 -92.8136
16 -92.8015 17 -79.3338 18 -79.6347 19 -80.4027 20 -80.2184
21 -79.5753 22 -79.8469 23 -80.5212 24 -80.3131 25 -71.9416
26 -72.2455 27 -72.1387 28 -71.9618 29 -72.1886 30 -72.3264
31 -41.6746 32 -41.5766 33 -43.3923 34 -41.1936 35 -41.1482
36 -41.2516 37 -41.7399 38 -41.7762 39 -41.7097 40 -44.7440
41 -44.6804 42 -39.6422 43 -39.7012 44 -39.6570 45 -39.7829
46 -39.6798 47 -39.7944 48 -42.9174 49 -42.9497 50 -42.5462
51 -42.8244 52 -41.8333 53 -41.7223 54 -43.5941 55 -41.4255
56 -41.3871 57 -41.5415 58 -41.8454 59 -41.8693 60 -41.8125
61 -44.8371 62 -44.7536 63 -39.8843 64 -39.8520 65 -39.8240
66 -39.7823 67 -39.7596 68 -39.7898 69 -42.9322 70 -42.9425
71 -43.0390 72 -43.0616
E-fermi : -5.2035 XC(G=0): -1.0232 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0868 2.00000
2 -24.9844 2.00000
3 -24.5446 2.00000
4 -24.4314 2.00000
5 -24.2035 2.00000
6 -24.0152 2.00000
7 -23.6865 2.00000
8 -23.4846 2.00000
9 -20.5296 2.00000
10 -20.5196 2.00000
11 -20.3501 2.00000
12 -20.3010 2.00000
13 -19.5648 2.00000
14 -19.4726 2.00000
15 -17.3555 2.00000
16 -17.2036 2.00000
17 -16.8909 2.00000
18 -16.6726 2.00000
19 -16.4456 2.00000
20 -16.2490 2.00000
21 -13.7410 2.00000
22 -13.5638 2.00000
23 -13.4062 2.00000
24 -13.1712 2.00000
25 -12.7784 2.00000
26 -12.7690 2.00000
27 -12.5786 2.00000
28 -12.4842 2.00000
29 -12.2845 2.00000
30 -12.0506 2.00000
31 -11.7395 2.00000
32 -11.5378 2.00000
33 -11.4435 2.00000
34 -11.3542 2.00000
35 -11.3353 2.00000
36 -11.0978 2.00000
37 -10.5687 2.00000
38 -10.5004 2.00000
39 -10.3155 2.00000
40 -10.1538 2.00000
41 -10.0614 2.00000
42 -9.9022 2.00000
43 -9.8909 2.00000
44 -9.7573 2.00000
45 -9.7106 2.00000
46 -9.6509 2.00000
47 -9.5492 2.00000
48 -9.5330 2.00000
49 -9.4630 2.00000
50 -9.3858 2.00000
51 -9.2798 2.00000
52 -9.2254 2.00000
53 -9.1179 2.00000
54 -9.0610 2.00000
55 -9.0431 2.00000
56 -8.8815 2.00000
57 -8.8531 2.00000
58 -8.6746 2.00000
59 -8.6356 2.00000
60 -8.6036 2.00000
61 -8.5026 2.00000
62 -8.3850 2.00000
63 -8.1962 2.00000
64 -8.1620 2.00000
65 -8.1459 2.00000
66 -8.0313 2.00000
67 -7.9152 2.00000
68 -7.8866 2.00000
69 -7.8559 2.00000
70 -7.7610 2.00000
71 -7.5313 2.00000
72 -7.4554 2.00000
73 -7.4458 2.00000
74 -7.3309 2.00000
75 -7.2020 2.00000
76 -7.1206 2.00000
77 -7.0617 2.00000
78 -6.9974 2.00000
79 -6.8945 2.00000
80 -6.8150 2.00000
81 -6.8031 2.00000
82 -6.6766 2.00000
83 -6.6669 2.00000
84 -6.5029 2.00000
85 -6.1127 2.00000
86 -6.0529 2.00000
87 -5.8929 2.00001
88 -5.8126 2.00014
89 -5.4392 2.07021
90 -5.4089 2.05541
91 -5.3668 1.98831
92 -5.3344 1.88591
93 -0.8392 -0.00000
94 -0.7421 -0.00000
95 -0.4015 -0.00000
96 -0.2893 -0.00000
97 -0.1972 -0.00000
98 -0.1114 -0.00000
99 -0.0237 -0.00000
100 -0.0001 -0.00000
101 0.1644 0.00000
102 0.2437 0.00000
103 0.2564 0.00000
104 0.3431 0.00000
105 0.3890 0.00000
106 0.4118 0.00000
107 0.5181 0.00000
108 0.5554 0.00000
109 0.5639 0.00000
110 0.6202 0.00000
111 0.6522 0.00000
112 0.6771 0.00000
113 0.6986 0.00000
114 0.7158 0.00000
115 0.7676 0.00000
116 0.7954 0.00000
117 0.8134 0.00000
118 0.8302 0.00000
119 0.8509 0.00000
120 0.8811 0.00000
121 0.9100 0.00000
122 0.9271 0.00000
123 0.9720 0.00000
124 1.0561 0.00000
125 1.0740 0.00000
126 1.0859 0.00000
127 1.1152 0.00000
128 1.1441 0.00000
129 1.1532 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.995 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.099 0.200 -0.035 0.015 0.031 -0.006
-3.079 1.333 -0.074 -0.158 0.035 -0.008 -0.017 0.004
0.099 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.035 0.035 -0.005 0.002 1.603 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 4811.76596 4489.37579 5760.57936 672.36935 -475.60629 1232.41261
Hartree 6778.75130 6615.27332 8026.25458 591.23039 -408.94329 1199.20546
E(xc) -723.88157 -724.27706 -724.08978 0.19326 -0.31351 -0.09467
Local -13578.97338-13094.47797-15757.65960 -1259.92452 864.50109 -2435.82199
n-local -65.07566 -61.66590 -63.51927 -0.79955 0.64464 -2.04924
augment 10.81482 10.15197 9.98753 -0.28691 1.36922 0.01777
Kinetic 2746.54172 2742.12929 2723.66469 -1.49895 18.65370 7.95849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2940620 -10.7278124 -12.0197555 1.2830652 0.3055655 1.6284271
in kB -1.2984867 -1.9097620 -2.1397533 0.2284109 0.0543967 0.2898921
external PRESSURE = -1.7826673 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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-.360E+02 -.891E+02 0.875E+02 0.381E+02 0.953E+02 -.926E+02 -.203E+01 -.625E+01 0.506E+01 -.994E-05 -.261E-04 -.453E-04
-.377E+02 -.901E+02 -.719E+02 0.380E+02 0.961E+02 0.776E+02 -.295E+00 -.596E+01 -.576E+01 -.180E-04 -.102E-04 0.440E-04
-.481E+02 0.152E+02 0.521E+02 0.488E+02 -.154E+02 -.550E+02 -.699E+00 0.135E+00 0.296E+01 0.363E-04 0.392E-04 -.505E-04
-.732E+02 0.262E+02 -.191E+02 0.756E+02 -.271E+02 0.208E+02 -.245E+01 0.821E+00 -.172E+01 0.694E-04 0.122E-04 -.253E-04
0.357E+02 0.465E+02 0.891E+00 -.383E+02 -.478E+02 0.865E-01 0.263E+01 0.133E+01 -.981E+00 -.104E-03 -.253E-05 -.800E-05
0.496E+01 0.266E+01 0.541E+02 -.549E+01 -.931E+00 -.565E+02 0.541E+00 -.178E+01 0.246E+01 -.605E-04 0.538E-04 -.422E-04
0.326E+02 -.117E+01 -.309E+02 -.349E+02 0.322E+01 0.311E+02 0.234E+01 -.203E+01 -.238E+00 -.125E-03 0.607E-04 -.367E-04
0.164E+02 0.590E+02 -.257E+02 -.175E+02 -.619E+02 0.260E+02 0.110E+01 0.285E+01 -.385E+00 -.734E-04 -.594E-04 -.287E-04
-.294E+02 -.572E+02 -.568E+02 0.306E+02 0.640E+02 0.585E+02 -.122E+01 -.684E+01 -.173E+01 0.193E-04 0.153E-03 0.356E-04
-.772E+02 0.579E+02 -.460E+02 0.828E+02 -.620E+02 0.476E+02 -.565E+01 0.415E+01 -.156E+01 0.115E-03 -.672E-04 0.184E-04
-.716E+02 0.119E+02 0.650E+02 0.768E+02 -.104E+02 -.698E+02 -.518E+01 -.157E+01 0.475E+01 0.571E-04 0.354E-04 -.500E-04
-.363E+02 0.839E+02 -.327E+02 0.383E+02 -.894E+02 0.371E+02 -.197E+01 0.540E+01 -.433E+01 0.104E-04 -.420E-04 0.424E-04
-----------------------------------------------------------------------------------------------
0.324E+02 -.533E+02 -.324E+02 -.711E-13 -.171E-12 0.128E-12 -.324E+02 0.533E+02 0.324E+02 -.898E-03 0.884E-03 -.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.56268 10.52532 4.97860 -0.017882 -0.000703 -0.014427
8.12336 7.91931 4.25056 -0.014215 -0.003340 -0.013746
4.21788 9.10048 3.49918 -0.009639 -0.009299 -0.009308
19.33037 12.81604 7.21007 0.090059 -0.066917 0.017300
16.52231 11.66998 7.40118 -0.149884 -0.411488 -0.056475
17.74520 15.53249 7.20789 0.045461 -0.023555 -0.008663
8.17658 9.78336 4.35003 0.044424 0.019613 0.035389
5.16293 10.69521 3.76583 -0.004380 -0.002075 -0.019737
10.91357 10.76988 5.48766 -0.028920 0.034953 -0.038828
13.51198 9.45069 5.40196 0.195470 0.109998 0.226496
11.34303 8.41518 7.37141 0.023646 -0.050568 -0.170007
18.15249 11.54214 6.54728 0.041631 0.010257 -0.189782
19.18538 14.53797 6.53139 0.018592 -0.042589 0.011497
18.97352 8.45615 6.44181 0.063180 -0.033123 -0.134828
17.02413 6.43182 5.38336 -0.121624 0.034468 -0.159054
16.86755 7.35223 8.31003 0.045090 -0.112153 -0.064070
8.55618 10.43567 2.87881 0.011501 -0.029077 0.009840
9.36655 10.20332 5.41912 -0.129216 -0.001967 -0.007845
5.89607 11.21925 2.35275 0.024397 -0.034794 0.062848
4.10041 11.91241 4.17607 0.030223 0.027817 -0.021506
17.94567 11.69811 4.90498 0.003760 0.000913 0.133838
18.68900 10.01890 6.85282 0.101810 0.036400 0.074214
19.04246 14.30922 4.87739 0.035676 0.058376 -0.005575
20.60596 15.37171 6.76340 0.045380 0.155650 -0.004245
11.92961 9.48650 6.10505 -0.209222 -0.090889 0.005922
10.47611 9.17774 8.65190 -0.041579 0.032682 -0.022669
13.95505 11.13409 5.35100 0.886787 -0.201999 -0.306007
17.60644 7.41757 6.70683 0.046310 0.109903 0.170546
17.93392 7.72641 9.60285 0.057767 0.057172 0.063727
18.06533 5.17518 4.81351 -0.014715 0.033102 0.007652
6.21592 9.95286 5.85598 -0.003726 0.001026 0.002155
6.80200 11.54105 5.34077 0.002367 -0.001294 -0.004342
7.79479 10.84837 2.42153 -0.027139 0.012836 -0.024995
7.96759 7.45774 5.23675 -0.004393 0.000689 0.011714
9.07467 7.53837 3.84878 -0.000259 0.003289 -0.000010
7.32006 7.57975 3.57870 0.002828 -0.011234 0.002167
3.42183 9.22479 2.74842 0.008508 -0.002865 0.006175
3.75091 8.74732 4.43266 0.003778 0.007305 -0.008576
4.88846 8.30208 3.14617 -0.006222 0.007146 0.000664
5.33970 11.67460 1.70342 -0.045499 0.036274 -0.045908
3.24999 11.66260 4.56451 -0.055802 -0.022469 0.028046
11.40577 11.16499 4.14118 -0.096973 -0.015948 -0.015669
10.89655 11.94545 6.41251 0.012669 -0.050625 -0.025394
14.31924 8.49963 6.25462 -0.025392 0.154413 -0.155738
13.63002 9.02307 3.98223 -0.131807 -0.157641 -0.101131
10.40193 7.42661 6.76299 0.016145 0.008745 0.084156
12.54237 7.73993 7.94843 -0.046423 0.022683 -0.006224
9.52999 9.51374 8.47884 0.033776 -0.017039 0.012056
10.95766 9.79290 9.30436 0.003711 -0.008892 -0.001381
14.84431 11.32488 4.84149 -0.681283 0.064752 0.333921
14.00169 11.56767 6.27357 0.088453 0.130858 -0.031171
19.13947 12.82345 8.29688 0.211137 0.071746 0.032956
20.35657 12.45272 7.03355 0.072213 0.134742 0.086386
18.33390 12.51605 4.52655 -0.061141 -0.023877 0.080658
16.50718 11.52710 8.49367 0.155713 0.064918 -0.140557
16.03024 10.79585 6.94241 -0.466650 0.149680 0.217393
15.98802 12.58743 7.13201 -0.145642 0.034219 0.016923
17.72284 16.54123 6.76580 0.006026 -0.011662 0.002115
17.80614 15.64612 8.30186 0.009760 -0.003895 -0.006035
16.78107 15.05328 6.98034 0.021857 -0.017799 -0.007198
19.28108 15.05611 4.30515 -0.011897 -0.011083 -0.009909
20.61145 16.06324 7.44273 0.021481 0.016438 -0.020652
19.31270 8.36175 4.98341 -0.005947 -0.025328 0.077407
20.14914 8.05379 7.26214 0.022625 -0.068778 0.010455
15.76879 5.79464 5.87623 0.018741 -0.002491 -0.003273
16.77578 7.29465 4.18828 0.014957 -0.048540 0.057340
15.75784 8.33936 8.42261 -0.018876 0.025348 -0.011569
16.35140 5.96061 8.48395 0.019627 0.038751 -0.007344
18.11734 8.69973 9.83834 0.004365 -0.075143 -0.001533
18.74144 7.14406 9.81200 -0.013919 0.030687 -0.008152
18.80671 5.40067 4.15530 0.020240 0.010166 -0.031812
18.35408 4.42153 5.43129 0.008129 -0.056881 0.033389
-----------------------------------------------------------------------------------
total drift: -0.027653 -0.019382 -0.018909
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2390086773 eV
energy without entropy= -383.2903061213 energy(sigma->0) = -383.25610783
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.503 0.013 2.189
5 0.673 1.516 0.017 2.206
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.333 1.961
8 0.672 0.959 0.318 1.949
9 0.679 0.961 0.267 1.907
10 0.682 0.987 0.236 1.905
11 0.679 0.979 0.234 1.892
12 0.668 0.974 0.344 1.986
13 0.672 0.960 0.319 1.952
14 0.673 0.965 0.276 1.914
15 0.679 0.981 0.237 1.897
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.213
19 1.241 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.243 2.946 0.010 4.199
22 1.233 2.982 0.004 4.220
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.011 4.201
25 0.974 2.198 0.006 3.178
26 0.964 2.233 0.014 3.211
27 0.976 2.201 0.015 3.192
28 0.975 2.194 0.006 3.174
29 0.961 2.242 0.014 3.216
30 0.965 2.232 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.152 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 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.155 0.004 0.000 0.159
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
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 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.94
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 688.519
User time (sec): 615.067
System time (sec): 73.452
Elapsed time (sec): 689.495
Maximum memory used (kb): 1292732.
Average memory used (kb): N/A
Minor page faults: 353800
Major page faults: 0
Voluntary context switches: 12576