iterations/neb0_image06_iter56_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 09:47:04
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 0.217 0.526 0.329- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.231- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.651 0.641 0.483- 52 1.10 53 1.11 12 1.84 13 1.87
5 0.560 0.581 0.513- 56 1.08 55 1.10 57 1.14 12 1.85
6 0.593 0.776 0.481- 60 1.10 58 1.10 59 1.10 13 1.89
7 0.271 0.489 0.288- 18 1.64 17 1.65 2 1.87 1 1.88
8 0.171 0.535 0.249- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.361 0.539 0.363- 42 1.47 43 1.50 18 1.63 25 1.75
10 0.445 0.472 0.349- 44 1.45 45 1.56 27 1.72 25 1.74
11 0.376 0.420 0.488- 46 1.47 47 1.50 25 1.74 26 1.74
12 0.611 0.578 0.443- 22 1.64 21 1.65 4 1.84 5 1.85
13 0.643 0.727 0.437- 24 1.67 23 1.68 4 1.87 6 1.89
14 0.635 0.422 0.430- 63 1.46 64 1.50 22 1.66 28 1.73
15 0.567 0.322 0.359- 66 1.45 65 1.48 30 1.75 28 1.85
16 0.564 0.366 0.555- 68 1.48 67 1.52 29 1.68 28 1.72
17 0.284 0.519 0.189- 33 0.98 7 1.65
18 0.309 0.513 0.360- 9 1.63 7 1.64
19 0.195 0.562 0.156- 40 0.97 8 1.68
20 0.135 0.595 0.278- 41 0.96 8 1.67
21 0.596 0.587 0.338- 54 0.97 12 1.65
22 0.629 0.501 0.460- 12 1.64 14 1.66
23 0.638 0.715 0.326- 61 0.97 13 1.68
24 0.688 0.773 0.450- 62 0.98 13 1.67
25 0.393 0.472 0.402- 11 1.74 10 1.74 9 1.75
26 0.348 0.459 0.575- 49 1.02 48 1.02 11 1.74
27 0.453 0.556 0.331- 51 0.99 50 1.01 10 1.72
28 0.588 0.373 0.452- 16 1.72 14 1.73 15 1.85
29 0.598 0.385 0.641- 69 1.07 70 1.08 16 1.68
30 0.603 0.258 0.322- 72 1.00 71 1.01 15 1.75
31 0.206 0.498 0.388- 1 1.10
32 0.226 0.577 0.353- 1 1.10
33 0.259 0.542 0.159- 17 0.98
34 0.265 0.372 0.348- 2 1.10
35 0.302 0.376 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.113 0.462 0.181- 3 1.10
38 0.124 0.438 0.294- 3 1.10
39 0.162 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.107 0.581 0.304- 20 0.96
42 0.377 0.559 0.274- 9 1.47
43 0.363 0.597 0.426- 9 1.50
44 0.476 0.436 0.405- 10 1.45
45 0.448 0.437 0.256- 10 1.56
46 0.345 0.370 0.453- 11 1.47
47 0.417 0.388 0.528- 11 1.50
48 0.316 0.476 0.564- 26 1.02
49 0.364 0.490 0.619- 26 1.02
50 0.485 0.566 0.316- 27 1.01
51 0.443 0.585 0.381- 27 0.99
52 0.644 0.643 0.555- 4 1.10
53 0.687 0.630 0.475- 4 1.11
54 0.610 0.624 0.307- 21 0.97
55 0.564 0.586 0.585- 5 1.10
56 0.546 0.533 0.496- 5 1.08
57 0.537 0.622 0.488- 5 1.14
58 0.592 0.826 0.452- 6 1.10
59 0.595 0.782 0.554- 6 1.10
60 0.560 0.752 0.466- 6 1.10
61 0.644 0.753 0.287- 23 0.97
62 0.688 0.806 0.499- 24 0.98
63 0.645 0.417 0.335- 14 1.46
64 0.673 0.400 0.486- 14 1.50
65 0.527 0.290 0.394- 15 1.48
66 0.560 0.364 0.282- 15 1.45
67 0.526 0.416 0.565- 16 1.52
68 0.546 0.298 0.567- 16 1.48
69 0.605 0.436 0.659- 29 1.07
70 0.627 0.357 0.657- 29 1.08
71 0.627 0.270 0.278- 30 1.01
72 0.612 0.220 0.362- 30 1.00
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)
0.217446860 0.526369300 0.329395180
0.269886340 0.395827740 0.282582630
0.139576240 0.455046170 0.231086860
0.651279480 0.641430220 0.482667150
0.560242150 0.580673280 0.512941420
0.592971570 0.775805710 0.480906840
0.271345630 0.489233760 0.288178000
0.171028930 0.534710190 0.249266790
0.360788470 0.538636680 0.362755210
0.445210590 0.471944030 0.348604420
0.376414910 0.420022730 0.487710390
0.611212390 0.578143720 0.443339310
0.642521890 0.727459550 0.436673600
0.634625110 0.421989040 0.429614750
0.567460730 0.321787530 0.358558290
0.563888930 0.366269140 0.555447770
0.283714230 0.519196000 0.188549280
0.309354650 0.512730210 0.360397010
0.195435750 0.562335830 0.155615760
0.135150290 0.595070630 0.278232740
0.595916590 0.586878650 0.338086010
0.629015600 0.501385850 0.459573420
0.637777700 0.715281720 0.326183830
0.688346910 0.773437850 0.450280250
0.393465740 0.472144310 0.401530050
0.348138600 0.458908430 0.574911850
0.453230050 0.555902020 0.331188250
0.588338050 0.372862790 0.452102090
0.597748680 0.385392060 0.640823550
0.603218020 0.258483450 0.322216290
0.206369150 0.498050950 0.388447550
0.226060320 0.577022540 0.353144270
0.258926720 0.542410840 0.158889990
0.264563830 0.372477500 0.348303500
0.301595580 0.376478650 0.255771000
0.243123190 0.378882170 0.237534840
0.113066290 0.461628150 0.181326850
0.123992800 0.438067330 0.293539310
0.161545500 0.414625280 0.207840470
0.176709240 0.584350360 0.112147810
0.107144690 0.581459980 0.303934020
0.376969210 0.558524290 0.273913130
0.362654240 0.596738250 0.426136590
0.476256160 0.435730940 0.405366260
0.448260280 0.437216260 0.255835640
0.345186750 0.369827980 0.452846580
0.416609260 0.387780210 0.528056220
0.316491520 0.475806130 0.564123680
0.363647030 0.490058150 0.618721990
0.485286580 0.565726660 0.316109990
0.443381170 0.584735410 0.381434470
0.644156030 0.643127130 0.554753670
0.687058560 0.629500590 0.474523320
0.609652690 0.623769450 0.306615640
0.563813710 0.585795740 0.585284670
0.545733870 0.532676130 0.495786320
0.537099160 0.621980070 0.488035560
0.591818570 0.826433570 0.451926010
0.594902820 0.782044720 0.553855670
0.560490680 0.752474730 0.466496980
0.643819820 0.752795120 0.286631760
0.688152530 0.805693830 0.499274360
0.644660170 0.416919760 0.334626770
0.673494520 0.400227430 0.485967090
0.526704780 0.289639000 0.393610400
0.560229340 0.364442550 0.281761470
0.526016850 0.416486020 0.565254180
0.546230930 0.297778560 0.567344160
0.604942860 0.435941380 0.659000390
0.626945440 0.356671390 0.656961060
0.627171370 0.269780240 0.277617680
0.611992650 0.220169010 0.361637420
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)
0.21744686 0.52636930 0.32939518
0.26988634 0.39582774 0.28258263
0.13957624 0.45504617 0.23108686
0.65127948 0.64143022 0.48266715
0.56024215 0.58067328 0.51294142
0.59297157 0.77580571 0.48090684
0.27134563 0.48923376 0.28817800
0.17102893 0.53471019 0.24926679
0.36078847 0.53863668 0.36275521
0.44521059 0.47194403 0.34860442
0.37641491 0.42002273 0.48771039
0.61121239 0.57814372 0.44333931
0.64252189 0.72745955 0.43667360
0.63462511 0.42198904 0.42961475
0.56746073 0.32178753 0.35855829
0.56388893 0.36626914 0.55544777
0.28371423 0.51919600 0.18854928
0.30935465 0.51273021 0.36039701
0.19543575 0.56233583 0.15561576
0.13515029 0.59507063 0.27823274
0.59591659 0.58687865 0.33808601
0.62901560 0.50138585 0.45957342
0.63777770 0.71528172 0.32618383
0.68834691 0.77343785 0.45028025
0.39346574 0.47214431 0.40153005
0.34813860 0.45890843 0.57491185
0.45323005 0.55590202 0.33118825
0.58833805 0.37286279 0.45210209
0.59774868 0.38539206 0.64082355
0.60321802 0.25848345 0.32221629
0.20636915 0.49805095 0.38844755
0.22606032 0.57702254 0.35314427
0.25892672 0.54241084 0.15888999
0.26456383 0.37247750 0.34830350
0.30159558 0.37647865 0.25577100
0.24312319 0.37888217 0.23753484
0.11306629 0.46162815 0.18132685
0.12399280 0.43806733 0.29353931
0.16154550 0.41462528 0.20784047
0.17670924 0.58435036 0.11214781
0.10714469 0.58145998 0.30393402
0.37696921 0.55852429 0.27391313
0.36265424 0.59673825 0.42613659
0.47625616 0.43573094 0.40536626
0.44826028 0.43721626 0.25583564
0.34518675 0.36982798 0.45284658
0.41660926 0.38778021 0.52805622
0.31649152 0.47580613 0.56412368
0.36364703 0.49005815 0.61872199
0.48528658 0.56572666 0.31610999
0.44338117 0.58473541 0.38143447
0.64415603 0.64312713 0.55475367
0.68705856 0.62950059 0.47452332
0.60965269 0.62376945 0.30661564
0.56381371 0.58579574 0.58528467
0.54573387 0.53267613 0.49578632
0.53709916 0.62198007 0.48803556
0.59181857 0.82643357 0.45192601
0.59490282 0.78204472 0.55385567
0.56049068 0.75247473 0.46649698
0.64381982 0.75279512 0.28663176
0.68815253 0.80569383 0.49927436
0.64466017 0.41691976 0.33462677
0.67349452 0.40022743 0.48596709
0.52670478 0.28963900 0.39361040
0.56022934 0.36444255 0.28176147
0.52601685 0.41648602 0.56525418
0.54623093 0.29777856 0.56734416
0.60494286 0.43594138 0.65900039
0.62694544 0.35667139 0.65696106
0.62717137 0.26978024 0.27761768
0.61199265 0.22016901 0.36163742
position of ions in cartesian coordinates (Angst):
6.52340580 10.52738600 4.94092770
8.09659020 7.91655480 4.23873945
4.18728720 9.10092340 3.46630290
19.53838440 12.82860440 7.24000725
16.80726450 11.61346560 7.69412130
17.78914710 15.51611420 7.21360260
8.14036890 9.78467520 4.32267000
5.13086790 10.69420380 3.73900185
10.82365410 10.77273360 5.44132815
13.35631770 9.43888060 5.22906630
11.29244730 8.40045460 7.31565585
18.33637170 11.56287440 6.65008965
19.27565670 14.54919100 6.55010400
19.03875330 8.43978080 6.44422125
17.02382190 6.43575060 5.37837435
16.91666790 7.32538280 8.33171655
8.51142690 10.38392000 2.82823920
9.28063950 10.25460420 5.40595515
5.86307250 11.24671660 2.33423640
4.05450870 11.90141260 4.17349110
17.87749770 11.73757300 5.07129015
18.87046800 10.02771700 6.89360130
19.13333100 14.30563440 4.89275745
20.65040730 15.46875700 6.75420375
11.80397220 9.44288620 6.02295075
10.44415800 9.17816860 8.62367775
13.59690150 11.11804040 4.96782375
17.65014150 7.45725580 6.78153135
17.93246040 7.70784120 9.61235325
18.09654060 5.16966900 4.83324435
6.19107450 9.96101900 5.82671325
6.78180960 11.54045080 5.29716405
7.76780160 10.84821680 2.38334985
7.93691490 7.44955000 5.22455250
9.04786740 7.52957300 3.83656500
7.29369570 7.57764340 3.56302260
3.39198870 9.23256300 2.71990275
3.71978400 8.76134660 4.40308965
4.84636500 8.29250560 3.11760705
5.30127720 11.68700720 1.68221715
3.21434070 11.62919960 4.55901030
11.30907630 11.17048580 4.10869695
10.87962720 11.93476500 6.39204885
14.28768480 8.71461880 6.08049390
13.44780840 8.74432520 3.83753460
10.35560250 7.39655960 6.79269870
12.49827780 7.75560420 7.92084330
9.49474560 9.51612260 8.46185520
10.90941090 9.80116300 9.28082985
14.55859740 11.31453320 4.74164985
13.30143510 11.69470820 5.72151705
19.32468090 12.86254260 8.32130505
20.61175680 12.59001180 7.11784980
18.28958070 12.47538900 4.59923460
16.91441130 11.71591480 8.77927005
16.37201610 10.65352260 7.43679480
16.11297480 12.43960140 7.32053340
17.75455710 16.52867140 6.77889015
17.84708460 15.64089440 8.30783505
16.81472040 15.04949460 6.99745470
19.31459460 15.05590240 4.29947640
20.64457590 16.11387660 7.48911540
19.33980510 8.33839520 5.01940155
20.20483560 8.00454860 7.28950635
15.80114340 5.79278000 5.90415600
16.80688020 7.28885100 4.22642205
15.78050550 8.32972040 8.47881270
16.38692790 5.95557120 8.51016240
18.14828580 8.71882760 9.88500585
18.80836320 7.13342780 9.85441590
18.81514110 5.39560480 4.16426520
18.35977950 4.40338020 5.42456130
--------------------------------------------------------------------------------------------------------
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 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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 2397
Maximum index for augmentation-charges 1422 (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) : 0.1447469E+04 (-0.4423757E+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 = 14797.80571963
-Hartree energ DENC = -20314.02396737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08813245
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03791166
eigenvalues EBANDS = -1106.28835960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.46938895 eV
energy without entropy = 1447.43147728 energy(sigma->0) = 1447.45675173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1215841E+04 (-0.1138505E+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 = 14797.80571963
-Hartree energ DENC = -20314.02396737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08813245
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05146049
eigenvalues EBANDS = -2322.14260147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.62869590 eV
energy without entropy = 231.57723541 energy(sigma->0) = 231.61154240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5961950E+03 (-0.5928687E+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 = 14797.80571963
-Hartree energ DENC = -20314.02396737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08813245
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01740213
eigenvalues EBANDS = -2918.30351312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.56627411 eV
energy without entropy = -364.58367624 energy(sigma->0) = -364.57207482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6794943E+02 (-0.6768401E+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 = 14797.80571963
-Hartree energ DENC = -20314.02396737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08813245
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02297728
eigenvalues EBANDS = -2986.25851854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.51570437 eV
energy without entropy = -432.53868165 energy(sigma->0) = -432.52336347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1513142E+01 (-0.1510409E+01)
number of electron 183.9999946 magnetization
augmentation part 8.2772278 magnetization
Broyden mixing:
rms(total) = 0.42746E+01 rms(broyden)= 0.42722E+01
rms(prec ) = 0.44349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -20314.02396737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08813245
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02287473
eigenvalues EBANDS = -2987.77155750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.02884589 eV
energy without entropy = -434.05172062 energy(sigma->0) = -434.03647080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600723E+02 (-0.1500636E+02)
number of electron 183.9999954 magnetization
augmentation part 6.3741726 magnetization
Broyden mixing:
rms(total) = 0.20954E+01 rms(broyden)= 0.20946E+01
rms(prec ) = 0.21334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -20743.90652527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37797509
PAW double counting = 10152.85801355 -10007.38256143
entropy T*S EENTRO = 0.04057520
eigenvalues EBANDS = -2532.05651962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.02161726 eV
energy without entropy = -388.06219246 energy(sigma->0) = -388.03514233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3467200E+01 (-0.1309236E+01)
number of electron 183.9999954 magnetization
augmentation part 6.0917801 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
1.2819 1.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -20885.96254950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50767243
PAW double counting = 15094.85847259 -14950.09508443
entropy T*S EENTRO = 0.02259072
eigenvalues EBANDS = -2393.93294430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.55441725 eV
energy without entropy = -384.57700797 energy(sigma->0) = -384.56194749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1468463E+01 (-0.2027073E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1761895 magnetization
Broyden mixing:
rms(total) = 0.43668E+00 rms(broyden)= 0.43662E+00
rms(prec ) = 0.45625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.2540 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -20960.34945162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52263942
PAW double counting = 17330.44347974 -17185.91103850
entropy T*S EENTRO = 0.04700187
eigenvalues EBANDS = -2321.88601072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08595460 eV
energy without entropy = -383.13295647 energy(sigma->0) = -383.10162189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5406666E+00 (-0.9249146E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1555383 magnetization
Broyden mixing:
rms(total) = 0.10826E+00 rms(broyden)= 0.10815E+00
rms(prec ) = 0.12768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
2.3244 1.0487 1.0487 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21043.13979892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59704108
PAW double counting = 19003.89789642 -18859.65114375
entropy T*S EENTRO = 0.02286057
eigenvalues EBANDS = -2242.31956862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.54528800 eV
energy without entropy = -382.56814857 energy(sigma->0) = -382.55290819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6844912E-01 (-0.1252597E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1430022 magnetization
Broyden mixing:
rms(total) = 0.85246E-01 rms(broyden)= 0.85202E-01
rms(prec ) = 0.10212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.2684 1.2658 0.9204 1.0385 1.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21064.00018845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21836275
PAW double counting = 19127.75350379 -18983.48971509
entropy T*S EENTRO = 0.04017386
eigenvalues EBANDS = -2222.04640097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.47683888 eV
energy without entropy = -382.51701275 energy(sigma->0) = -382.49023017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3618964E-01 (-0.1199729E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1413886 magnetization
Broyden mixing:
rms(total) = 0.78225E-01 rms(broyden)= 0.78085E-01
rms(prec ) = 0.92402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
2.1694 1.6017 1.1031 1.1031 0.7601 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21079.03861763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44456904
PAW double counting = 19113.65794002 -18969.32818623
entropy T*S EENTRO = 0.04904906
eigenvalues EBANDS = -2207.27282872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44064924 eV
energy without entropy = -382.48969830 energy(sigma->0) = -382.45699893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2185830E-01 (-0.4046854E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1409281 magnetization
Broyden mixing:
rms(total) = 0.43305E-01 rms(broyden)= 0.43240E-01
rms(prec ) = 0.57408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
2.1472 2.1472 1.0807 1.0807 0.8407 0.8407 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21090.05857128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62345823
PAW double counting = 19102.95738336 -18958.59280046
entropy T*S EENTRO = 0.05043333
eigenvalues EBANDS = -2196.44611934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41879094 eV
energy without entropy = -382.46922427 energy(sigma->0) = -382.43560205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1208368E-01 (-0.1531381E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1367895 magnetization
Broyden mixing:
rms(total) = 0.28791E-01 rms(broyden)= 0.28768E-01
rms(prec ) = 0.41311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
2.3971 2.3971 1.0866 1.0866 0.8767 0.8767 0.7572 0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21104.84898243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88042837
PAW double counting = 19101.13338324 -18956.73993634
entropy T*S EENTRO = 0.04826286
eigenvalues EBANDS = -2181.92728818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40670726 eV
energy without entropy = -382.45497012 energy(sigma->0) = -382.42279488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3924257E-02 (-0.6837237E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1361466 magnetization
Broyden mixing:
rms(total) = 0.19197E-01 rms(broyden)= 0.19181E-01
rms(prec ) = 0.29764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.6531 2.6531 1.0529 1.0529 1.0542 1.0542 0.7233 0.7233 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21116.72824425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05473007
PAW double counting = 19090.53438429 -18946.11784539
entropy T*S EENTRO = 0.04934766
eigenvalues EBANDS = -2170.24258059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40278300 eV
energy without entropy = -382.45213065 energy(sigma->0) = -382.41923222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3086204E-02 (-0.5268372E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1350565 magnetization
Broyden mixing:
rms(total) = 0.13648E-01 rms(broyden)= 0.13629E-01
rms(prec ) = 0.21477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
3.2851 2.4992 1.0339 1.0339 1.1357 1.1357 1.0686 0.6812 0.6812 0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21129.04626222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20701264
PAW double counting = 19073.78959477 -18929.35424539
entropy T*S EENTRO = 0.05028101
eigenvalues EBANDS = -2158.09967523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40586920 eV
energy without entropy = -382.45615021 energy(sigma->0) = -382.42262954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7291597E-02 (-0.4475085E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1331437 magnetization
Broyden mixing:
rms(total) = 0.26443E-01 rms(broyden)= 0.26382E-01
rms(prec ) = 0.31374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
3.5502 2.5071 1.3106 1.3106 0.9475 0.9475 1.0681 1.0100 0.6379 0.4808
0.3534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21138.46318504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30447741
PAW double counting = 19060.30574018 -18915.86092640
entropy T*S EENTRO = 0.04673107
eigenvalues EBANDS = -2148.79342323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.41316080 eV
energy without entropy = -382.45989187 energy(sigma->0) = -382.42873782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8415121E-02 (-0.4054056E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1338469 magnetization
Broyden mixing:
rms(total) = 0.14140E-01 rms(broyden)= 0.14021E-01
rms(prec ) = 0.17331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
4.4975 2.3470 2.3470 1.0331 1.0331 1.1007 1.1007 0.9769 0.6926 0.6926
0.4661 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21145.04920227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34664472
PAW double counting = 19049.33166956 -18904.88532522
entropy T*S EENTRO = 0.05073961
eigenvalues EBANDS = -2142.26352753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42157592 eV
energy without entropy = -382.47231553 energy(sigma->0) = -382.43848912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9043608E-02 (-0.2343038E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1337011 magnetization
Broyden mixing:
rms(total) = 0.98078E-02 rms(broyden)= 0.98041E-02
rms(prec ) = 0.11536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
5.3618 2.4800 2.4800 1.1342 1.1342 1.0433 1.0433 1.0804 0.8038 0.7736
0.7736 0.4696 0.3223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21151.97209723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38823305
PAW double counting = 19044.05214223 -18899.60366715
entropy T*S EENTRO = 0.05017322
eigenvalues EBANDS = -2135.39282888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43061953 eV
energy without entropy = -382.48079274 energy(sigma->0) = -382.44734393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8203133E-02 (-0.1082385E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1332418 magnetization
Broyden mixing:
rms(total) = 0.47497E-02 rms(broyden)= 0.47041E-02
rms(prec ) = 0.58716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
5.9690 2.5676 2.5676 1.3275 1.3275 1.2191 0.9882 0.9882 0.8080 0.8080
0.7246 0.7246 0.4686 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21154.71330726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38996077
PAW double counting = 19046.12780513 -18901.67822172
entropy T*S EENTRO = 0.04871264
eigenvalues EBANDS = -2132.66119745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.43882266 eV
energy without entropy = -382.48753530 energy(sigma->0) = -382.45506021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5790317E-02 (-0.2703822E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1334009 magnetization
Broyden mixing:
rms(total) = 0.26028E-02 rms(broyden)= 0.26018E-02
rms(prec ) = 0.34047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
6.5563 3.0898 2.3813 1.9009 1.1852 1.1852 1.1147 1.1147 0.9056 0.9056
0.8024 0.7315 0.7315 0.4690 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21155.82104869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38395024
PAW double counting = 19051.79517023 -18907.34459373
entropy T*S EENTRO = 0.04906235
eigenvalues EBANDS = -2131.55457860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.44461298 eV
energy without entropy = -382.49367533 energy(sigma->0) = -382.46096710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5438118E-02 (-0.3073671E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1333324 magnetization
Broyden mixing:
rms(total) = 0.17404E-02 rms(broyden)= 0.17358E-02
rms(prec ) = 0.22028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
7.2966 3.5568 2.3750 2.3750 1.2810 1.2810 1.1042 1.1042 0.9611 0.9611
0.8977 0.7861 0.7269 0.7269 0.4691 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21156.62342842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37516592
PAW double counting = 19056.83893557 -18912.38804862
entropy T*S EENTRO = 0.04925018
eigenvalues EBANDS = -2130.74935094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45005110 eV
energy without entropy = -382.49930128 energy(sigma->0) = -382.46646782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3065286E-02 (-0.1510608E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1332660 magnetization
Broyden mixing:
rms(total) = 0.15209E-02 rms(broyden)= 0.15197E-02
rms(prec ) = 0.18106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
7.5752 4.0800 2.4412 2.4412 1.2321 1.2321 1.2593 1.1903 1.1903 0.9465
0.9465 0.8386 0.8386 0.7375 0.7375 0.4690 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21156.97288506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36972331
PAW double counting = 19058.67431748 -18914.22323852
entropy T*S EENTRO = 0.04934263
eigenvalues EBANDS = -2130.39780144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45311638 eV
energy without entropy = -382.50245901 energy(sigma->0) = -382.46956392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1381270E-02 (-0.6338713E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1331214 magnetization
Broyden mixing:
rms(total) = 0.61880E-03 rms(broyden)= 0.61438E-03
rms(prec ) = 0.78475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6795
7.7464 4.2592 2.5036 2.5036 1.6124 1.2160 1.2160 1.1934 1.1934 0.9642
0.9642 0.8936 0.8936 0.8078 0.7358 0.7358 0.4690 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21157.11926650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36847224
PAW double counting = 19058.75548959 -18914.30474321
entropy T*S EENTRO = 0.04918340
eigenvalues EBANDS = -2130.25105839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45449765 eV
energy without entropy = -382.50368105 energy(sigma->0) = -382.47089212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5565560E-03 (-0.1290404E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1331146 magnetization
Broyden mixing:
rms(total) = 0.57086E-03 rms(broyden)= 0.56990E-03
rms(prec ) = 0.68821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7448
8.1332 4.8078 2.6777 2.6777 1.9502 1.2546 1.2546 1.2468 1.2468 0.9609
0.9609 1.0139 1.0139 0.8716 0.8221 0.7326 0.7326 0.4690 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21157.15093620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36727115
PAW double counting = 19057.53280560 -18913.08202510
entropy T*S EENTRO = 0.04915640
eigenvalues EBANDS = -2130.21875128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45505421 eV
energy without entropy = -382.50421061 energy(sigma->0) = -382.47143967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4555575E-03 (-0.2032549E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1331637 magnetization
Broyden mixing:
rms(total) = 0.39020E-03 rms(broyden)= 0.39009E-03
rms(prec ) = 0.45681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
8.3496 5.3623 2.7005 2.7005 2.2638 1.3302 1.3302 1.1631 1.1631 1.0686
1.0686 0.9769 0.9769 1.0043 0.8337 0.8337 0.7349 0.7349 0.4690 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21157.20457572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36681657
PAW double counting = 19056.88810284 -18912.43727186
entropy T*S EENTRO = 0.04916728
eigenvalues EBANDS = -2130.16517410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45550977 eV
energy without entropy = -382.50467704 energy(sigma->0) = -382.47189886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1380411E-03 (-0.3115855E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1331624 magnetization
Broyden mixing:
rms(total) = 0.19537E-03 rms(broyden)= 0.19478E-03
rms(prec ) = 0.24614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
8.5517 5.6141 3.1682 2.6140 2.2522 1.6244 1.3095 1.3095 1.3211 1.3211
0.9623 0.9623 1.0470 1.0470 0.7347 0.7347 0.8819 0.8819 0.8065 0.4690
0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21157.22191969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36698293
PAW double counting = 19056.91888961 -18912.46822581
entropy T*S EENTRO = 0.04920059
eigenvalues EBANDS = -2130.14800066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45564781 eV
energy without entropy = -382.50484839 energy(sigma->0) = -382.47204800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1074595E-03 (-0.3828753E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1331485 magnetization
Broyden mixing:
rms(total) = 0.14887E-03 rms(broyden)= 0.14850E-03
rms(prec ) = 0.17433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7947
8.5824 5.8970 3.3555 2.3223 2.1877 2.1877 1.1656 1.1656 1.2964 1.2964
1.1164 1.1164 0.9617 0.9617 1.0535 0.7349 0.7349 0.8754 0.8754 0.8029
0.4690 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21157.24094034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36704797
PAW double counting = 19056.82797259 -18912.37731734
entropy T*S EENTRO = 0.04920280
eigenvalues EBANDS = -2130.12914616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45575527 eV
energy without entropy = -382.50495807 energy(sigma->0) = -382.47215620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2994587E-04 (-0.1174473E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1331410 magnetization
Broyden mixing:
rms(total) = 0.12492E-03 rms(broyden)= 0.12485E-03
rms(prec ) = 0.14287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8001
8.6041 6.1062 3.5726 2.4717 2.4717 1.8579 1.2608 1.2608 1.4184 1.2602
1.2602 0.9577 0.9577 0.9773 0.9773 1.0301 1.0301 0.7344 0.7344 0.8334
0.8334 0.4690 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21157.24556740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36706515
PAW double counting = 19056.95936170 -18912.50868312
entropy T*S EENTRO = 0.04919480
eigenvalues EBANDS = -2130.12458156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45578521 eV
energy without entropy = -382.50498001 energy(sigma->0) = -382.47218348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2344208E-04 (-0.9583240E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1331496 magnetization
Broyden mixing:
rms(total) = 0.89370E-04 rms(broyden)= 0.89329E-04
rms(prec ) = 0.10169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8284
8.7131 6.3343 3.8608 2.4337 2.3684 2.3684 1.5275 1.5275 1.1921 1.1921
1.2477 1.2477 0.9608 0.9608 1.0727 1.0727 0.7348 0.7348 0.9806 0.8764
0.8764 0.8066 0.4690 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21157.24967371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36700009
PAW double counting = 19056.93999579 -18912.48928040
entropy T*S EENTRO = 0.04919701
eigenvalues EBANDS = -2130.12047266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45580865 eV
energy without entropy = -382.50500566 energy(sigma->0) = -382.47220766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1634748E-04 (-0.6244941E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1331587 magnetization
Broyden mixing:
rms(total) = 0.86909E-04 rms(broyden)= 0.86808E-04
rms(prec ) = 0.95398E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
8.7907 6.7812 4.4542 2.7914 2.3912 2.3912 1.5840 1.5840 1.2098 1.2098
1.2240 1.2240 0.9597 0.9597 1.0953 1.0314 1.0314 0.7346 0.7346 0.9070
0.9070 0.8219 0.8219 0.4690 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21157.25273506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36686774
PAW double counting = 19056.93414975 -18912.48338830
entropy T*S EENTRO = 0.04918854
eigenvalues EBANDS = -2130.11733290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45582500 eV
energy without entropy = -382.50501354 energy(sigma->0) = -382.47222118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7626224E-05 (-0.3401286E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1331587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14797.80571963
-Hartree energ DENC = -21157.25690771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36694042
PAW double counting = 19056.96756744 -18912.51682656
entropy T*S EENTRO = 0.04918813
eigenvalues EBANDS = -2130.11321958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45583263 eV
energy without entropy = -382.50502076 energy(sigma->0) = -382.47222867
--------------------------------------------------------------------------------------------------------
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 -57.5168 2 -57.4131 3 -57.9400 4 -57.7278 5 -57.3649
6 -58.0370 7 -93.0369 8 -93.4630 9 -93.0099 10 -92.8094
11 -92.7600 12 -93.0520 13 -93.6532 14 -93.0840 15 -93.0634
16 -92.5830 17 -79.3692 18 -79.7885 19 -80.3966 20 -80.1590
21 -79.6589 22 -79.6377 23 -80.4230 24 -80.2906 25 -71.9637
26 -72.1990 27 -72.2048 28 -71.8894 29 -72.1917 30 -72.3736
31 -41.6810 32 -41.5769 33 -43.3880 34 -41.1734 35 -41.1380
36 -41.2454 37 -41.7591 38 -41.7927 39 -41.7133 40 -44.7608
41 -44.6787 42 -39.7301 43 -39.8444 44 -39.9535 45 -39.4798
46 -39.7902 47 -39.7709 48 -42.8370 49 -42.8837 50 -43.0207
51 -43.3351 52 -41.8902 53 -41.7287 54 -43.8408 55 -41.3365
56 -41.3128 57 -40.9243 58 -41.7887 59 -41.8025 60 -41.7271
61 -44.7221 62 -44.6328 63 -40.2132 64 -39.6194 65 -40.1302
66 -40.3379 67 -39.3246 68 -39.7942 69 -42.4607 70 -42.4079
71 -43.1805 72 -43.2494
E-fermi : -5.1504 XC(G=0): -1.0280 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9770 2.00000
2 -24.9609 2.00000
3 -24.4612 2.00000
4 -24.4050 2.00000
5 -24.2157 2.00000
6 -24.1683 2.00000
7 -23.6002 2.00000
8 -23.5808 2.00000
9 -20.8683 2.00000
10 -20.5324 2.00000
11 -20.2996 2.00000
12 -20.1453 2.00000
13 -19.5357 2.00000
14 -19.3575 2.00000
15 -17.3058 2.00000
16 -17.2177 2.00000
17 -16.8090 2.00000
18 -16.6814 2.00000
19 -16.2770 2.00000
20 -16.2508 2.00000
21 -13.6376 2.00000
22 -13.5915 2.00000
23 -13.3360 2.00000
24 -13.2467 2.00000
25 -12.8733 2.00000
26 -12.7773 2.00000
27 -12.5053 2.00000
28 -12.4480 2.00000
29 -12.3436 2.00000
30 -12.1917 2.00000
31 -11.7838 2.00000
32 -11.6790 2.00000
33 -11.6021 2.00000
34 -11.4505 2.00000
35 -11.1921 2.00000
36 -10.8385 2.00000
37 -10.5393 2.00000
38 -10.4886 2.00000
39 -10.3171 2.00000
40 -10.1747 2.00000
41 -10.0228 2.00000
42 -9.9051 2.00000
43 -9.7956 2.00000
44 -9.7627 2.00000
45 -9.6251 2.00000
46 -9.5741 2.00000
47 -9.5505 2.00000
48 -9.4597 2.00000
49 -9.4002 2.00000
50 -9.3596 2.00000
51 -9.2782 2.00000
52 -9.1150 2.00000
53 -9.0952 2.00000
54 -9.0420 2.00000
55 -8.9312 2.00000
56 -8.9040 2.00000
57 -8.7805 2.00000
58 -8.7472 2.00000
59 -8.6162 2.00000
60 -8.5496 2.00000
61 -8.5207 2.00000
62 -8.4181 2.00000
63 -8.2474 2.00000
64 -8.1334 2.00000
65 -8.0852 2.00000
66 -8.0349 2.00000
67 -7.8909 2.00000
68 -7.8608 2.00000
69 -7.8131 2.00000
70 -7.7508 2.00000
71 -7.6599 2.00000
72 -7.5932 2.00000
73 -7.4696 2.00000
74 -7.3428 2.00000
75 -7.2891 2.00000
76 -7.1975 2.00000
77 -7.1729 2.00000
78 -6.9914 2.00000
79 -6.8665 2.00000
80 -6.8523 2.00000
81 -6.7758 2.00000
82 -6.7144 2.00000
83 -6.5807 2.00000
84 -6.5606 2.00000
85 -6.0680 2.00000
86 -5.9433 2.00000
87 -5.9181 2.00000
88 -5.7333 2.00030
89 -5.4402 2.05970
90 -5.3425 2.04107
91 -5.3173 1.99652
92 -5.2856 1.90241
93 -0.8376 -0.00000
94 -0.7309 -0.00000
95 -0.4147 -0.00000
96 -0.3190 -0.00000
97 -0.2316 -0.00000
98 -0.1382 -0.00000
99 -0.0742 -0.00000
100 -0.0085 -0.00000
101 0.1476 -0.00000
102 0.1948 0.00000
103 0.2409 0.00000
104 0.3229 0.00000
105 0.3638 0.00000
106 0.4001 0.00000
107 0.5008 0.00000
108 0.5186 0.00000
109 0.5476 0.00000
110 0.5811 0.00000
111 0.6119 0.00000
112 0.6605 0.00000
113 0.6850 0.00000
114 0.7025 0.00000
115 0.7518 0.00000
116 0.7758 0.00000
117 0.7919 0.00000
118 0.8249 0.00000
119 0.8399 0.00000
120 0.8777 0.00000
121 0.8798 0.00000
122 0.9201 0.00000
123 0.9605 0.00000
124 1.0229 0.00000
125 1.0452 0.00000
126 1.0798 0.00000
127 1.0944 0.00000
128 1.1033 0.00000
129 1.1475 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.993 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.312 0.002 -0.003 8.438 -0.003 0.005
0.003 0.004 0.002 -4.310 0.001 -0.003 8.434 -0.001
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426
-0.004 -0.006 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.014 -0.003 8.434 -0.001 0.005 -18.638 0.003
0.003 0.004 0.005 -0.001 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.314 -3.108 0.100 0.196 -0.032 0.015 0.031 -0.005
-3.108 1.349 -0.075 -0.157 0.030 -0.008 -0.017 0.003
0.100 -0.075 1.591 -0.002 -0.006 0.137 -0.003 0.006
0.196 -0.157 -0.002 1.594 0.009 -0.003 0.132 -0.001
-0.032 0.030 -0.006 0.009 1.615 0.006 -0.001 0.126
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 0.126 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 4749.60423 4327.60192 5720.58704 617.96725 -525.49160 1198.68593
Hartree 6725.97163 6453.54598 7977.74741 543.69012 -439.76559 1179.46112
E(xc) -723.85167 -724.31948 -724.29955 0.03959 -0.18740 -0.19784
Local -13457.88931-12773.69827-15673.08320 -1159.03725 944.27835 -2384.45990
n-local -64.42439 -60.75767 -62.26817 0.21591 -1.62271 -1.06603
augment 10.69324 10.21808 9.79485 -0.29542 1.54657 0.01058
Kinetic 2742.30823 2742.00400 2729.26286 1.93770 18.16129 7.73250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8252951 -12.6427019 -9.4960144 4.5178890 -3.0810953 0.1663631
in kB -0.8589976 -2.2506500 -1.6904777 0.8042733 -0.5484957 0.0296159
external PRESSURE = -1.6000418 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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-.355E+02 -.855E+02 -.754E+02 0.357E+02 0.907E+02 0.811E+02 -.189E+00 -.537E+01 -.598E+01 -.486E-05 -.220E-04 0.276E-04
-.460E+02 0.151E+02 0.530E+02 0.468E+02 -.153E+02 -.568E+02 -.705E+00 0.169E+00 0.318E+01 -.883E-05 -.509E-04 0.459E-04
-.717E+02 0.277E+02 -.189E+02 0.739E+02 -.286E+02 0.204E+02 -.231E+01 0.830E+00 -.173E+01 -.723E-04 -.477E-04 0.242E-04
0.354E+02 0.453E+02 -.191E+00 -.382E+02 -.467E+02 0.133E+01 0.265E+01 0.141E+01 -.111E+01 0.103E-03 0.625E-05 0.318E-04
0.496E+01 0.898E+00 0.531E+02 -.561E+01 0.149E+01 -.563E+02 0.522E+00 -.197E+01 0.267E+01 0.843E-04 -.405E-04 0.694E-04
0.342E+02 -.201E+01 -.292E+02 -.361E+02 0.358E+01 0.294E+02 0.217E+01 -.189E+01 -.305E+00 0.182E-03 -.691E-04 0.349E-04
0.174E+02 0.586E+02 -.250E+02 -.186E+02 -.618E+02 0.254E+02 0.118E+01 0.288E+01 -.433E+00 0.123E-03 0.841E-04 -.711E-05
-.290E+02 -.524E+02 -.570E+02 0.297E+02 0.564E+02 0.580E+02 -.120E+01 -.575E+01 -.164E+01 -.461E-04 -.302E-03 -.107E-03
-.745E+02 0.530E+02 -.458E+02 0.776E+02 -.552E+02 0.467E+02 -.484E+01 0.319E+01 -.143E+01 -.236E-03 0.150E-03 -.116E-03
-.704E+02 0.111E+02 0.663E+02 0.760E+02 -.942E+01 -.715E+02 -.522E+01 -.165E+01 0.501E+01 -.447E-04 0.286E-04 0.938E-04
-.344E+02 0.854E+02 -.321E+02 0.365E+02 -.916E+02 0.369E+02 -.190E+01 0.581E+01 -.439E+01 -.167E-04 0.118E-03 -.352E-05
-----------------------------------------------------------------------------------------------
0.324E+02 -.552E+02 -.342E+02 0.135E-12 0.398E-12 0.490E-12 -.323E+02 0.551E+02 0.342E+02 0.170E-02 -.250E-02 0.893E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.52341 10.52739 4.94093 0.137677 -0.030874 0.048733
8.09659 7.91655 4.23874 0.035153 -0.054701 0.043429
4.18729 9.10092 3.46630 0.028516 0.013711 0.009748
19.53838 12.82860 7.24001 0.261213 0.579443 0.062836
16.80726 11.61347 7.69412 -0.799484 1.418451 -0.697603
17.78915 15.51611 7.21360 0.098823 -0.093328 0.067939
8.14037 9.78468 4.32267 -0.420079 -0.188600 -0.175225
5.13087 10.69420 3.73900 -0.194158 0.199609 -0.058904
10.82365 10.77273 5.44133 0.074409 -0.091672 0.217574
13.35632 9.43888 5.22907 -0.641018 -0.584319 -0.795597
11.29245 8.40045 7.31566 -0.015432 0.229237 0.682815
18.33637 11.56287 6.65009 -0.404161 -0.594122 0.195025
19.27566 14.54919 6.55010 -0.119005 0.119319 -0.230616
19.03875 8.43978 6.44422 0.109313 0.391609 1.273252
17.02382 6.43575 5.37837 1.129686 -0.112179 1.442901
16.91667 7.32538 8.33172 -1.179436 0.574388 -0.083760
8.51143 10.38392 2.82824 -0.073394 0.136114 -0.060002
9.28064 10.25460 5.40596 -0.409108 -0.047053 0.144060
5.86307 11.24672 2.33424 0.054954 -0.112032 0.158202
4.05451 11.90141 4.17349 0.326570 -0.041533 -0.179572
17.87750 11.73757 5.07129 -0.060726 -0.312736 0.067520
18.87047 10.02772 6.89360 0.334436 -0.412438 -0.318229
19.13333 14.30563 4.89276 0.092366 0.074999 0.055962
20.65041 15.46876 6.75420 -0.006444 0.349554 0.326004
11.80397 9.44289 6.02295 0.200291 0.174180 -0.391107
10.44416 9.17817 8.62368 -0.075948 0.003894 -0.257169
13.59690 11.11804 4.96782 0.813550 -0.653518 -0.719640
17.65014 7.45726 6.78153 -0.218398 -0.746309 -2.013626
17.93246 7.70784 9.61235 2.999141 0.898192 2.144775
18.09654 5.16967 4.83324 -0.853942 0.842335 -0.019221
6.19107 9.96102 5.82671 -0.034068 -0.006513 0.013494
6.78181 11.54045 5.29716 -0.039821 0.012278 -0.005090
7.76780 10.84822 2.38335 0.094045 -0.087818 0.079385
7.93691 7.44955 5.22455 0.005760 0.051029 -0.052586
9.04787 7.52957 3.83657 -0.050713 0.037418 0.022995
7.29370 7.57764 3.56302 0.040552 0.017245 0.033743
3.39199 9.23256 2.71990 -0.055902 -0.009670 -0.051264
3.71978 8.76135 4.40309 -0.025608 -0.021033 0.022464
4.84637 8.29251 3.11761 0.019610 0.006717 -0.010964
5.30128 11.68701 1.68222 -0.105603 0.085075 -0.118803
3.21434 11.62920 4.55901 -0.258218 -0.073214 0.111639
11.30908 11.17049 4.10870 -0.248869 0.040840 -0.200109
10.87963 11.93477 6.39205 0.031103 -0.075811 -0.070274
14.28768 8.71462 6.08049 0.559942 -0.331382 0.474940
13.44781 8.74433 3.83753 -0.192763 0.390706 0.745081
10.35560 7.39656 6.79270 -0.250918 -0.290588 -0.114537
12.49828 7.75560 7.92084 -0.011200 0.040772 -0.137571
9.49475 9.51612 8.46186 0.052516 -0.089335 -0.024042
10.90941 9.80116 9.28083 0.138165 -0.062819 -0.056893
14.55860 11.31453 4.74165 0.626193 0.587617 -0.329954
13.30144 11.69471 5.72152 -0.102930 0.819660 0.985043
19.32468 12.86254 8.32131 0.197612 0.070470 0.103476
20.61176 12.59001 7.11785 -0.206100 -0.052534 -0.083392
18.28958 12.47539 4.59923 0.169007 0.415977 -0.189781
16.91441 11.71591 8.77927 0.104885 -0.113873 0.027267
16.37202 10.65352 7.43679 -0.654261 -0.394157 0.193357
16.11297 12.43960 7.32053 0.565351 -0.865447 0.471887
17.75456 16.52867 6.77889 0.090349 -0.040219 -0.046244
17.84708 15.64089 8.30784 0.021467 -0.028838 -0.008492
16.81472 15.04949 6.99745 0.127792 -0.112582 -0.034816
19.31459 15.05590 4.29948 -0.032609 -0.095448 0.151828
20.64458 16.11388 7.48912 0.025436 -0.237248 -0.320365
19.33981 8.33840 5.01940 0.096873 -0.084606 -0.603692
20.20484 8.00455 7.28951 -0.079842 -0.076612 -0.245929
15.80114 5.79278 5.90416 -0.184323 -0.026693 0.023801
16.80688 7.28885 4.22642 -0.131784 0.415612 -0.532209
15.78051 8.32972 8.47881 0.243996 -0.326025 -0.107748
16.38693 5.95557 8.51016 -0.020161 -0.258078 -0.048130
18.14829 8.71883 9.88501 -0.542586 -1.733958 -0.579273
18.80836 7.13343 9.85442 -1.694545 0.963448 -0.537519
18.81514 5.39560 4.16427 0.327166 0.044230 -0.252957
18.35978 4.40338 5.42456 0.159643 -0.434216 0.361730
-----------------------------------------------------------------------------------
total drift: 0.041541 -0.030035 -0.000597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.4558326278 eV
energy without entropy= -382.5050207605 energy(sigma->0) = -382.47222867
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.183
2 0.671 1.501 0.017 2.190
3 0.672 1.506 0.017 2.195
4 0.673 1.499 0.013 2.185
5 0.672 1.505 0.017 2.193
6 0.671 1.496 0.017 2.183
7 0.668 0.967 0.339 1.974
8 0.673 0.959 0.316 1.949
9 0.682 0.978 0.278 1.938
10 0.684 0.990 0.240 1.914
11 0.679 0.984 0.237 1.901
12 0.670 0.980 0.349 1.998
13 0.671 0.947 0.311 1.928
14 0.674 0.964 0.272 1.909
15 0.681 0.961 0.211 1.853
16 0.682 1.006 0.263 1.951
17 1.243 2.949 0.010 4.203
18 1.238 2.983 0.005 4.227
19 1.242 2.954 0.010 4.206
20 1.245 2.944 0.011 4.200
21 1.243 2.956 0.010 4.210
22 1.235 2.974 0.004 4.213
23 1.242 2.948 0.010 4.199
24 1.246 2.938 0.010 4.194
25 0.973 2.203 0.006 3.183
26 0.964 2.224 0.014 3.202
27 0.978 2.248 0.017 3.242
28 0.975 2.181 0.006 3.162
29 0.962 2.201 0.012 3.175
30 0.962 2.242 0.014 3.218
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
34 0.161 0.002 0.000 0.163
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 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.162
41 0.157 0.006 0.000 0.163
42 0.153 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.156 0.001 0.000 0.157
45 0.145 0.001 0.000 0.145
46 0.155 0.001 0.000 0.155
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.164 0.004 0.000 0.168
51 0.168 0.004 0.000 0.173
52 0.160 0.002 0.000 0.162
53 0.157 0.002 0.000 0.160
54 0.152 0.006 0.000 0.159
55 0.162 0.002 0.000 0.165
56 0.164 0.002 0.000 0.167
57 0.154 0.002 0.000 0.156
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 0.153 0.006 0.000 0.159
62 0.152 0.006 0.000 0.158
63 0.156 0.001 0.000 0.156
64 0.151 0.001 0.000 0.152
65 0.152 0.001 0.000 0.153
66 0.155 0.001 0.000 0.156
67 0.149 0.001 0.000 0.150
68 0.153 0.001 0.000 0.154
69 0.148 0.003 0.000 0.152
70 0.148 0.003 0.000 0.151
71 0.163 0.004 0.000 0.168
72 0.165 0.004 0.000 0.169
--------------------------------------------------
tot 33.13 55.79 3.06 91.98
total amount of memory used by VASP MPI-rank0 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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): 679.496
User time (sec): 608.590
System time (sec): 70.906
Elapsed time (sec): 680.841
Maximum memory used (kb): 1294376.
Average memory used (kb): N/A
Minor page faults: 366458
Major page faults: 0
Voluntary context switches: 12932