iterations/neb0_image08_iter7_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:34:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.526 0.424- 31 1.10 32 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.465 0.513 0.412- 39 1.09 37 1.10 38 1.10 8 1.83
4 0.580 0.357 0.308- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.517 0.396 0.463- 55 1.08 57 1.09 56 1.09 12 1.83
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.417 0.569 0.419- 20 1.65 19 1.67 3 1.83 1 1.85
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.390 0.426- 21 1.65 22 1.65 5 1.83 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.346 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.612 0.515- 40 0.97 8 1.67
20 0.418 0.619 0.331- 41 0.97 8 1.65
21 0.604 0.341 0.493- 54 0.98 12 1.65
22 0.597 0.465 0.430- 12 1.65 14 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.398 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.442 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.639 0.633- 72 1.01 71 1.01 15 1.72
31 0.362 0.485 0.373- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.521- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.413- 3 1.10
38 0.465 0.481 0.353- 3 1.10
39 0.466 0.480 0.470- 3 1.09
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.212 0.503 0.480- 9 1.49
44 0.169 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.499 0.428 0.417- 5 1.08
56 0.515 0.420 0.529- 5 1.09
57 0.499 0.349 0.465- 5 1.09
58 0.494 0.204 0.262- 6 1.10
59 0.494 0.281 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.481 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.587 0.267- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.01
72 0.702 0.678 0.606- 30 1.01
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)
0.362287780 0.525879840 0.423555790
0.374870740 0.416912680 0.569968480
0.465193870 0.513424750 0.412296540
0.579688580 0.356812120 0.308360930
0.517293110 0.396144550 0.463291560
0.502842550 0.257100600 0.266803300
0.343204410 0.492887450 0.534565670
0.416821140 0.569326830 0.418996210
0.237981620 0.476463720 0.557238660
0.182292820 0.393464820 0.680528120
0.233937980 0.327755620 0.524687650
0.575269610 0.389759520 0.425648480
0.563751840 0.267707560 0.290458850
0.641330180 0.510150290 0.459048410
0.632303290 0.619010530 0.596494560
0.601891480 0.644964140 0.407161130
0.346493880 0.553108040 0.609816050
0.290274070 0.470818890 0.526642690
0.419112910 0.612391010 0.514581550
0.417647640 0.619301710 0.331103970
0.603903140 0.341166810 0.493427910
0.597391780 0.465297600 0.430250040
0.579036050 0.229044370 0.384700060
0.593444890 0.230756410 0.210537770
0.218343760 0.397772520 0.588685360
0.235158070 0.340095010 0.411084120
0.134772280 0.441755780 0.673368080
0.625714000 0.591244380 0.485905580
0.612912460 0.625856200 0.297250860
0.685133200 0.638734620 0.632662230
0.361816750 0.485449460 0.373473490
0.337346980 0.563010990 0.401527470
0.370260940 0.585294440 0.596767530
0.371539310 0.375904650 0.521481960
0.362202590 0.398844000 0.634468850
0.410588680 0.427880270 0.578275710
0.498036200 0.538074620 0.412516930
0.464519380 0.481214120 0.352702030
0.465858640 0.479875270 0.469882200
0.444340600 0.641734750 0.524656320
0.446146340 0.627751490 0.302890100
0.232204410 0.522151560 0.635236960
0.212469530 0.503058190 0.479523830
0.169419290 0.321740320 0.688667500
0.205341100 0.417784610 0.762424300
0.279859700 0.306083350 0.549631430
0.200804430 0.274361920 0.545020830
0.261583410 0.364143210 0.383188070
0.206682870 0.350808890 0.377132250
0.134599060 0.489345700 0.697112410
0.112119530 0.435822930 0.623580000
0.560271150 0.388562720 0.262325660
0.615021200 0.361945940 0.288747340
0.602008420 0.294121560 0.475903850
0.498933480 0.427539590 0.417352560
0.514660410 0.420010630 0.528656680
0.498969610 0.349027480 0.464647550
0.493507210 0.203999330 0.262164630
0.493594820 0.281254630 0.203417100
0.482426850 0.279984350 0.319569500
0.581701880 0.180716350 0.382461930
0.580251330 0.226692150 0.151828300
0.663307290 0.481435140 0.539690840
0.673010310 0.509832200 0.382359640
0.604734190 0.681073410 0.603099340
0.615890340 0.565952060 0.658228750
0.552116510 0.644062130 0.414677210
0.618831500 0.713794220 0.425162600
0.596605590 0.587108660 0.267309350
0.644647680 0.629236320 0.273085850
0.706357860 0.601622340 0.650534980
0.701945450 0.677711940 0.605581880
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)
0.36228778 0.52587984 0.42355579
0.37487074 0.41691268 0.56996848
0.46519387 0.51342475 0.41229654
0.57968858 0.35681212 0.30836093
0.51729311 0.39614455 0.46329156
0.50284255 0.25710060 0.26680330
0.34320441 0.49288745 0.53456567
0.41682114 0.56932683 0.41899621
0.23798162 0.47646372 0.55723866
0.18229282 0.39346482 0.68052812
0.23393798 0.32775562 0.52468765
0.57526961 0.38975952 0.42564848
0.56375184 0.26770756 0.29045885
0.64133018 0.51015029 0.45904841
0.63230329 0.61901053 0.59649456
0.60189148 0.64496414 0.40716113
0.34649388 0.55310804 0.60981605
0.29027407 0.47081889 0.52664269
0.41911291 0.61239101 0.51458155
0.41764764 0.61930171 0.33110397
0.60390314 0.34116681 0.49342791
0.59739178 0.46529760 0.43025004
0.57903605 0.22904437 0.38470006
0.59344489 0.23075641 0.21053777
0.21834376 0.39777252 0.58868536
0.23515807 0.34009501 0.41108412
0.13477228 0.44175578 0.67336808
0.62571400 0.59124438 0.48590558
0.61291246 0.62585620 0.29725086
0.68513320 0.63873462 0.63266223
0.36181675 0.48544946 0.37347349
0.33734698 0.56301099 0.40152747
0.37026094 0.58529444 0.59676753
0.37153931 0.37590465 0.52148196
0.36220259 0.39884400 0.63446885
0.41058868 0.42788027 0.57827571
0.49803620 0.53807462 0.41251693
0.46451938 0.48121412 0.35270203
0.46585864 0.47987527 0.46988220
0.44434060 0.64173475 0.52465632
0.44614634 0.62775149 0.30289010
0.23220441 0.52215156 0.63523696
0.21246953 0.50305819 0.47952383
0.16941929 0.32174032 0.68866750
0.20534110 0.41778461 0.76242430
0.27985970 0.30608335 0.54963143
0.20080443 0.27436192 0.54502083
0.26158341 0.36414321 0.38318807
0.20668287 0.35080889 0.37713225
0.13459906 0.48934570 0.69711241
0.11211953 0.43582293 0.62358000
0.56027115 0.38856272 0.26232566
0.61502120 0.36194594 0.28874734
0.60200842 0.29412156 0.47590385
0.49893348 0.42753959 0.41735256
0.51466041 0.42001063 0.52865668
0.49896961 0.34902748 0.46464755
0.49350721 0.20399933 0.26216463
0.49359482 0.28125463 0.20341710
0.48242685 0.27998435 0.31956950
0.58170188 0.18071635 0.38246193
0.58025133 0.22669215 0.15182830
0.66330729 0.48143514 0.53969084
0.67301031 0.50983220 0.38235964
0.60473419 0.68107341 0.60309934
0.61589034 0.56595206 0.65822875
0.55211651 0.64406213 0.41467721
0.61883150 0.71379422 0.42516260
0.59660559 0.58710866 0.26730935
0.64464768 0.62923632 0.27308585
0.70635786 0.60162234 0.65053498
0.70194545 0.67771194 0.60558188
position of ions in cartesian coordinates (Angst):
10.86863340 10.51759680 6.35333685
11.24612220 8.33825360 8.54952720
13.95581610 10.26849500 6.18444810
17.39065740 7.13624240 4.62541395
15.51879330 7.92289100 6.94937340
15.08527650 5.14201200 4.00204950
10.29613230 9.85774900 8.01848505
12.50463420 11.38653660 6.28494315
7.13944860 9.52927440 8.35857990
5.46878460 7.86929640 10.20792180
7.01813940 6.55511240 7.87031475
17.25808830 7.79519040 6.38472720
16.91255520 5.35415120 4.35688275
19.23990540 10.20300580 6.88572615
18.96909870 12.38021060 8.94741840
18.05674440 12.89928280 6.10741695
10.39481640 11.06216080 9.14724075
8.70822210 9.41637780 7.89964035
12.57338730 12.24782020 7.71872325
12.52942920 12.38603420 4.96655955
18.11709420 6.82333620 7.40141865
17.92175340 9.30595200 6.45375060
17.37108150 4.58088740 5.77050090
17.80334670 4.61512820 3.15806655
6.55031280 7.95545040 8.83028040
7.05474210 6.80190020 6.16626180
4.04316840 8.83511560 10.10052120
18.77142000 11.82488760 7.28858370
18.38737380 12.51712400 4.45876290
20.55399600 12.77469240 9.48993345
10.85450250 9.70898920 5.60210235
10.12040940 11.26021980 6.02291205
11.10782820 11.70588880 8.95151295
11.14617930 7.51809300 7.82222940
10.86607770 7.97688000 9.51703275
12.31766040 8.55760540 8.67413565
14.94108600 10.76149240 6.18775395
13.93558140 9.62428240 5.29053045
13.97575920 9.59750540 7.04823300
13.33021800 12.83469500 7.86984480
13.38439020 12.55502980 4.54335150
6.96613230 10.44303120 9.52855440
6.37408590 10.06116380 7.19285745
5.08257870 6.43480640 10.33001250
6.16023300 8.35569220 11.43636450
8.39579100 6.12166700 8.24447145
6.02413290 5.48723840 8.17531245
7.84750230 7.28286420 5.74782105
6.20048610 7.01617780 5.65698375
4.03797180 9.78691400 10.45668615
3.36358590 8.71645860 9.35370000
16.80813450 7.77125440 3.93488490
18.45063600 7.23891880 4.33121010
18.06025260 5.88243120 7.13855775
14.96800440 8.55079180 6.26028840
15.43981230 8.40021260 7.92985020
14.96908830 6.98054960 6.96971325
14.80521630 4.07998660 3.93246945
14.80784460 5.62509260 3.05125650
14.47280550 5.59968700 4.79354250
17.45105640 3.61432700 5.73692895
17.40753990 4.53384300 2.27742450
19.89921870 9.62870280 8.09536260
20.19030930 10.19664400 5.73539460
18.14202570 13.62146820 9.04649010
18.47671020 11.31904120 9.87343125
16.56349530 12.88124260 6.22015815
18.56494500 14.27588440 6.37743900
17.89816770 11.74217320 4.00964025
19.33943040 12.58472640 4.09628775
21.19073580 12.03244680 9.75802470
21.05836350 13.55423880 9.08372820
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 4255 (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 : 322
total energy-change (2. order) : 0.1510933E+04 (-0.4357458E+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 = 15761.64624316
-Hartree energ DENC = -21273.62827100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48065543
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00790707
eigenvalues EBANDS = -1047.40746411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.93320860 eV
energy without entropy = 1510.94111566 energy(sigma->0) = 1510.93584428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1256901E+04 (-0.1179226E+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 = 15761.64624316
-Hartree energ DENC = -21273.62827100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48065543
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02538169
eigenvalues EBANDS = -2304.34218512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.03177634 eV
energy without entropy = 254.00639465 energy(sigma->0) = 254.02331578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6083484E+03 (-0.6040623E+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 = 15761.64624316
-Hartree energ DENC = -21273.62827100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48065543
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02241553
eigenvalues EBANDS = -2912.68757092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.31657562 eV
energy without entropy = -354.33899115 energy(sigma->0) = -354.32404746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7848757E+02 (-0.7813352E+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 = 15761.64624316
-Hartree energ DENC = -21273.62827100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48065543
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031142
eigenvalues EBANDS = -2991.18304151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.80415032 eV
energy without entropy = -432.83446174 energy(sigma->0) = -432.81425412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1837298E+01 (-0.1834312E+01)
number of electron 184.0000062 magnetization
augmentation part 8.2924170 magnetization
Broyden mixing:
rms(total) = 0.42757E+01 rms(broyden)= 0.42732E+01
rms(prec ) = 0.44354E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -21273.62827100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48065543
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03050132
eigenvalues EBANDS = -2993.02052930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.64144821 eV
energy without entropy = -434.67194952 energy(sigma->0) = -434.65161531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4613867E+02 (-0.1488275E+02)
number of electron 184.0000055 magnetization
augmentation part 6.4079822 magnetization
Broyden mixing:
rms(total) = 0.20887E+01 rms(broyden)= 0.20879E+01
rms(prec ) = 0.21269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -21700.24117125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.77478186
PAW double counting = 10162.73295604 -10017.26553263
entropy T*S EENTRO = 0.04440916
eigenvalues EBANDS = -2540.43617227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.50278034 eV
energy without entropy = -388.54718950 energy(sigma->0) = -388.51758339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3544244E+01 (-0.1286652E+01)
number of electron 184.0000055 magnetization
augmentation part 6.1096364 magnetization
Broyden mixing:
rms(total) = 0.10428E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
1.2944 1.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -21842.61845465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.05804413
PAW double counting = 15135.02989533 -14990.31257815
entropy T*S EENTRO = 0.04583335
eigenvalues EBANDS = -2402.04922465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.95853587 eV
energy without entropy = -385.00436922 energy(sigma->0) = -384.97381365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1418092E+01 (-0.2653262E+00)
number of electron 184.0000055 magnetization
augmentation part 6.2071082 magnetization
Broyden mixing:
rms(total) = 0.42735E+00 rms(broyden)= 0.42729E+00
rms(prec ) = 0.44559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.2689 1.0768 1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -21913.09954041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.01271018
PAW double counting = 17405.61865776 -17261.11533199
entropy T*S EENTRO = 0.01485505
eigenvalues EBANDS = -2333.85974330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54044396 eV
energy without entropy = -383.55529901 energy(sigma->0) = -383.54539565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5572253E+00 (-0.6128081E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1771155 magnetization
Broyden mixing:
rms(total) = 0.10075E+00 rms(broyden)= 0.10067E+00
rms(prec ) = 0.11981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
2.2685 1.0409 1.0409 1.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -21993.35805774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16409081
PAW double counting = 19090.31592281 -18946.11902035
entropy T*S EENTRO = 0.02968599
eigenvalues EBANDS = -2256.90378894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98321866 eV
energy without entropy = -383.01290465 energy(sigma->0) = -382.99311399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6058685E-01 (-0.1903673E-01)
number of electron 184.0000056 magnetization
augmentation part 6.1644531 magnetization
Broyden mixing:
rms(total) = 0.81099E-01 rms(broyden)= 0.80997E-01
rms(prec ) = 0.95634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
2.2704 1.3189 0.9892 0.9892 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22015.99022854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76760305
PAW double counting = 19156.95830469 -19012.71089603
entropy T*S EENTRO = 0.03955416
eigenvalues EBANDS = -2234.87491789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92263181 eV
energy without entropy = -382.96218596 energy(sigma->0) = -382.93581653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1065442E-01 (-0.6290094E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1630336 magnetization
Broyden mixing:
rms(total) = 0.65281E-01 rms(broyden)= 0.65136E-01
rms(prec ) = 0.79834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
2.1778 1.6441 1.0979 1.0979 0.8320 0.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22023.05248026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90536194
PAW double counting = 19159.86596752 -19015.58926422
entropy T*S EENTRO = 0.04257383
eigenvalues EBANDS = -2227.97208494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91197739 eV
energy without entropy = -382.95455121 energy(sigma->0) = -382.92616866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1901979E-01 (-0.3339020E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1645667 magnetization
Broyden mixing:
rms(total) = 0.38502E-01 rms(broyden)= 0.38398E-01
rms(prec ) = 0.52180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
2.0852 2.0852 1.2110 1.2110 1.0458 0.8105 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22036.49685510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13643921
PAW double counting = 19143.72301340 -18999.39335756
entropy T*S EENTRO = 0.03995206
eigenvalues EBANDS = -2214.79009837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89295760 eV
energy without entropy = -382.93290966 energy(sigma->0) = -382.90627495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.7156885E-02 (-0.4014197E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1623988 magnetization
Broyden mixing:
rms(total) = 0.35527E-01 rms(broyden)= 0.35456E-01
rms(prec ) = 0.45396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.5235 2.5235 1.0871 1.0871 0.9352 0.9352 0.5161 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22052.50310104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44319037
PAW double counting = 19149.27162973 -19004.90816040
entropy T*S EENTRO = 0.04036658
eigenvalues EBANDS = -2199.11767471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88580071 eV
energy without entropy = -382.92616730 energy(sigma->0) = -382.89925624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2154150E-02 (-0.3833717E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1611806 magnetization
Broyden mixing:
rms(total) = 0.30024E-01 rms(broyden)= 0.29872E-01
rms(prec ) = 0.37543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.9675 2.6458 1.0943 1.0943 1.0910 1.0910 0.9240 0.4264 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22062.24738488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58362869
PAW double counting = 19124.50115828 -18980.11186342
entropy T*S EENTRO = 0.04054081
eigenvalues EBANDS = -2189.53767481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88364656 eV
energy without entropy = -382.92418737 energy(sigma->0) = -382.89716017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5288196E-02 (-0.1317808E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1585910 magnetization
Broyden mixing:
rms(total) = 0.13702E-01 rms(broyden)= 0.13661E-01
rms(prec ) = 0.19762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
3.1844 2.5262 1.2240 1.2240 1.0381 1.0381 0.9913 0.9913 0.4202 0.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22073.29343988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72319622
PAW double counting = 19100.36816682 -18955.96466134
entropy T*S EENTRO = 0.04037308
eigenvalues EBANDS = -2178.65051842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88893476 eV
energy without entropy = -382.92930784 energy(sigma->0) = -382.90239245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9534770E-02 (-0.3507363E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1575768 magnetization
Broyden mixing:
rms(total) = 0.10546E-01 rms(broyden)= 0.10518E-01
rms(prec ) = 0.15297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
3.4785 2.4877 1.3557 1.3557 1.0595 1.0595 1.0523 0.8479 0.8479 0.4254
0.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22078.95838252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77979316
PAW double counting = 19096.80210738 -18952.39844218
entropy T*S EENTRO = 0.03972987
eigenvalues EBANDS = -2173.05122400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89846953 eV
energy without entropy = -382.93819940 energy(sigma->0) = -382.91171282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1002174E-01 (-0.1701436E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1582602 magnetization
Broyden mixing:
rms(total) = 0.98067E-02 rms(broyden)= 0.97806E-02
rms(prec ) = 0.12831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
4.4630 2.3935 2.1374 1.2161 1.2161 1.0978 1.0978 0.9271 0.9271 0.7344
0.4329 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22084.66092463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81508653
PAW double counting = 19088.72157027 -18944.31332556
entropy T*S EENTRO = 0.04034831
eigenvalues EBANDS = -2167.39919496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90849128 eV
energy without entropy = -382.94883959 energy(sigma->0) = -382.92194071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9582238E-02 (-0.1913858E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1581301 magnetization
Broyden mixing:
rms(total) = 0.59585E-02 rms(broyden)= 0.59292E-02
rms(prec ) = 0.76818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
5.5022 2.6170 2.4169 1.2170 1.2170 1.1573 1.0368 1.0368 0.9457 0.9457
0.7506 0.4346 0.3823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22090.50898822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85103778
PAW double counting = 19083.01018457 -18938.59828976
entropy T*S EENTRO = 0.03971326
eigenvalues EBANDS = -2161.59967989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91807351 eV
energy without entropy = -382.95778677 energy(sigma->0) = -382.93131127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7922846E-02 (-0.1060823E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1577877 magnetization
Broyden mixing:
rms(total) = 0.82609E-02 rms(broyden)= 0.82265E-02
rms(prec ) = 0.94776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
6.0762 2.8590 2.4339 1.5652 1.2620 1.2620 0.9781 0.9781 1.0649 1.0649
0.7855 0.6130 0.4371 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22093.34710005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85864222
PAW double counting = 19082.34178471 -18937.93055999
entropy T*S EENTRO = 0.04055211
eigenvalues EBANDS = -2158.77726412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92599636 eV
energy without entropy = -382.96654847 energy(sigma->0) = -382.93951373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7151094E-02 (-0.5765942E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1574456 magnetization
Broyden mixing:
rms(total) = 0.38358E-02 rms(broyden)= 0.37865E-02
rms(prec ) = 0.43886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6176
6.7774 3.3413 2.4332 1.9987 1.0131 1.0131 1.1946 1.1946 1.0753 1.0753
0.8809 0.8809 0.3819 0.4378 0.5661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22094.46012603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85136568
PAW double counting = 19087.90933193 -18943.49823160
entropy T*S EENTRO = 0.03978797
eigenvalues EBANDS = -2157.66322416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93314745 eV
energy without entropy = -382.97293542 energy(sigma->0) = -382.94641011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3672657E-02 (-0.2948790E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1575173 magnetization
Broyden mixing:
rms(total) = 0.36551E-02 rms(broyden)= 0.36512E-02
rms(prec ) = 0.41311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
7.1690 3.4980 2.4181 1.9733 1.0005 1.0005 1.2632 1.2632 0.9726 0.9726
1.0573 1.0573 0.3820 0.4372 0.6597 0.6597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22094.93173546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84517925
PAW double counting = 19090.96041032 -18946.54863510
entropy T*S EENTRO = 0.03976031
eigenvalues EBANDS = -2157.18974818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93682011 eV
energy without entropy = -382.97658042 energy(sigma->0) = -382.95007355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1399464E-02 (-0.7214719E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1576955 magnetization
Broyden mixing:
rms(total) = 0.14789E-02 rms(broyden)= 0.14720E-02
rms(prec ) = 0.17446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
7.7285 3.8224 2.3846 2.3846 1.3105 1.3105 0.9783 0.9783 1.1251 1.1251
0.9716 0.9716 0.9213 0.8308 0.3820 0.4373 0.5981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.03338893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84199000
PAW double counting = 19090.99486326 -18946.58271916
entropy T*S EENTRO = 0.03988567
eigenvalues EBANDS = -2157.08679916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93821957 eV
energy without entropy = -382.97810524 energy(sigma->0) = -382.95151480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1401386E-02 (-0.5567982E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1576915 magnetization
Broyden mixing:
rms(total) = 0.95144E-03 rms(broyden)= 0.94931E-03
rms(prec ) = 0.11253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7238
8.0530 4.3315 2.6143 2.6143 1.4904 1.4904 0.9847 0.9847 1.1530 1.1363
1.1363 0.9709 0.9709 0.8376 0.8376 0.3820 0.4373 0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.10081273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83857118
PAW double counting = 19091.09955580 -18946.68703150
entropy T*S EENTRO = 0.03990567
eigenvalues EBANDS = -2157.01775813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93962096 eV
energy without entropy = -382.97952663 energy(sigma->0) = -382.95292285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8725169E-03 (-0.4732954E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1576558 magnetization
Broyden mixing:
rms(total) = 0.10055E-02 rms(broyden)= 0.99924E-03
rms(prec ) = 0.11362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
8.2685 4.9017 2.6750 2.6750 2.0587 1.0034 1.0034 1.3179 1.3179 1.0007
1.0007 1.1040 1.1040 0.9295 0.9295 0.7857 0.3820 0.4373 0.6089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.11050328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83703778
PAW double counting = 19090.79109626 -18946.37853535
entropy T*S EENTRO = 0.04000499
eigenvalues EBANDS = -2157.00754264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94049348 eV
energy without entropy = -382.98049846 energy(sigma->0) = -382.95382847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3023369E-03 (-0.1097219E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1576185 magnetization
Broyden mixing:
rms(total) = 0.31958E-03 rms(broyden)= 0.31651E-03
rms(prec ) = 0.37258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7789
8.5515 5.1039 2.7545 2.6474 1.9346 1.9346 1.0039 1.0039 1.2284 1.2284
0.9653 0.9653 1.0916 1.0916 1.0191 0.8130 0.8130 0.3820 0.4373 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.12358703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83708678
PAW double counting = 19090.68553911 -18946.27327066
entropy T*S EENTRO = 0.03994924
eigenvalues EBANDS = -2156.99446201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94079581 eV
energy without entropy = -382.98074506 energy(sigma->0) = -382.95411223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1183157E-03 (-0.5964508E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1576237 magnetization
Broyden mixing:
rms(total) = 0.29974E-03 rms(broyden)= 0.29880E-03
rms(prec ) = 0.33630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7948
8.5227 5.4223 2.8993 2.5339 2.1796 2.1796 1.0113 1.0113 1.2330 1.2330
1.0113 1.0113 1.1340 1.1340 1.1381 0.8928 0.8928 0.8243 0.3820 0.4373
0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.12723280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83702990
PAW double counting = 19090.61315951 -18946.20087974
entropy T*S EENTRO = 0.03992978
eigenvalues EBANDS = -2156.99086955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94091413 eV
energy without entropy = -382.98084391 energy(sigma->0) = -382.95422406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7390983E-04 (-0.3164709E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1576147 magnetization
Broyden mixing:
rms(total) = 0.19760E-03 rms(broyden)= 0.19742E-03
rms(prec ) = 0.22228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7879
8.7189 5.5378 3.1307 2.5495 2.1032 2.1032 1.3382 1.3382 1.0169 1.0169
1.1590 1.1590 1.0105 1.0105 1.0476 1.0476 0.9711 0.8238 0.8238 0.3820
0.4373 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.12850289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83716531
PAW double counting = 19090.53659798 -18946.12435463
entropy T*S EENTRO = 0.03993029
eigenvalues EBANDS = -2156.98977286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94098804 eV
energy without entropy = -382.98091832 energy(sigma->0) = -382.95429813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3263999E-04 (-0.2316183E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1575986 magnetization
Broyden mixing:
rms(total) = 0.18260E-03 rms(broyden)= 0.18251E-03
rms(prec ) = 0.19880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7777
8.7542 5.6163 3.3253 2.4646 2.0868 2.0868 1.2618 1.2618 1.4752 1.4752
1.0155 1.0155 1.0065 1.0065 1.0714 1.0714 0.3820 0.4373 0.9243 0.9243
0.8083 0.8083 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.12914879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83719572
PAW double counting = 19090.37448784 -18945.96226229
entropy T*S EENTRO = 0.03992899
eigenvalues EBANDS = -2156.98917090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94102068 eV
energy without entropy = -382.98094967 energy(sigma->0) = -382.95433034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1984492E-04 (-0.9080184E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1575949 magnetization
Broyden mixing:
rms(total) = 0.10896E-03 rms(broyden)= 0.10883E-03
rms(prec ) = 0.12189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
8.8760 6.0068 3.7889 2.6097 2.6097 1.7939 1.7939 1.3212 1.3212 1.0154
1.0154 1.1889 1.1889 0.9881 0.9881 1.1079 1.1079 1.0940 0.3820 0.4373
0.8519 0.8519 0.8387 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.13001512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83723544
PAW double counting = 19090.34261324 -18945.93038976
entropy T*S EENTRO = 0.03993172
eigenvalues EBANDS = -2156.98836480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94104052 eV
energy without entropy = -382.98097224 energy(sigma->0) = -382.95435110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1784703E-04 (-0.9522359E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1576108 magnetization
Broyden mixing:
rms(total) = 0.77395E-04 rms(broyden)= 0.77276E-04
rms(prec ) = 0.85131E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8162
8.9298 6.1362 3.9971 2.5998 2.5998 2.0264 2.0264 1.1996 1.1996 1.3244
1.3244 1.0079 1.0079 0.9918 0.9918 1.1053 1.1053 0.3820 0.4373 0.6078
0.9997 0.8979 0.8979 0.8048 0.8048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.12599516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83711679
PAW double counting = 19090.34848825 -18945.93624155
entropy T*S EENTRO = 0.03992681
eigenvalues EBANDS = -2156.99230227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94105837 eV
energy without entropy = -382.98098518 energy(sigma->0) = -382.95436731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4973697E-05 (-0.2464854E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1576108 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15761.64624316
-Hartree energ DENC = -22095.12552848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83716555
PAW double counting = 19090.37182344 -18945.95957306
entropy T*S EENTRO = 0.03992717
eigenvalues EBANDS = -2156.99282672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94106334 eV
energy without entropy = -382.98099052 energy(sigma->0) = -382.95437240
--------------------------------------------------------------------------------------------------------
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 -57.6229 2 -57.5521 3 -57.8277 4 -57.6991 5 -57.3904
6 -58.0421 7 -93.1987 8 -93.3690 9 -93.3004 10 -93.0208
11 -92.9750 12 -93.1546 13 -93.5975 14 -93.3255 15 -93.0582
16 -93.1974 17 -79.4978 18 -79.9356 19 -80.4082 20 -80.1189
21 -79.4921 22 -79.9335 23 -80.5034 24 -80.2882 25 -72.1874
26 -72.3697 27 -72.5133 28 -72.1789 29 -72.6670 30 -72.4017
31 -41.7381 32 -41.6645 33 -43.5486 34 -41.3652 35 -41.3077
36 -41.3931 37 -41.7616 38 -41.8885 39 -41.8261 40 -44.7615
41 -44.5697 42 -40.0574 43 -39.9571 44 -40.0211 45 -40.0193
46 -39.9327 47 -40.0080 48 -43.0809 49 -43.0980 50 -43.2091
51 -43.2240 52 -41.8370 53 -41.7300 54 -43.6047 55 -41.6715
56 -41.5032 57 -41.5112 58 -41.8235 59 -41.8786 60 -41.8169
61 -44.8168 62 -44.7260 63 -40.0987 64 -40.0497 65 -40.1169
66 -40.0811 67 -40.1670 68 -40.1785 69 -43.3386 70 -43.3066
71 -43.1670 72 -43.1849
E-fermi : -5.3613 XC(G=0): -1.0288 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0673 2.00000
2 -24.9347 2.00000
3 -24.5051 2.00000
4 -24.4188 2.00000
5 -24.2476 2.00000
6 -24.2287 2.00000
7 -23.7168 2.00000
8 -23.7057 2.00000
9 -20.8339 2.00000
10 -20.6985 2.00000
11 -20.5867 2.00000
12 -20.5142 2.00000
13 -19.8257 2.00000
14 -19.7462 2.00000
15 -17.6265 2.00000
16 -17.2996 2.00000
17 -16.9921 2.00000
18 -16.7203 2.00000
19 -16.4616 2.00000
20 -16.2785 2.00000
21 -13.7630 2.00000
22 -13.7383 2.00000
23 -13.4667 2.00000
24 -13.3534 2.00000
25 -13.0375 2.00000
26 -12.9860 2.00000
27 -12.5400 2.00000
28 -12.4385 2.00000
29 -12.4167 2.00000
30 -12.3527 2.00000
31 -11.8241 2.00000
32 -11.7777 2.00000
33 -11.7158 2.00000
34 -11.6252 2.00000
35 -11.5769 2.00000
36 -11.4904 2.00000
37 -10.7435 2.00000
38 -10.6783 2.00000
39 -10.4943 2.00000
40 -10.3286 2.00000
41 -10.1715 2.00000
42 -10.0788 2.00000
43 -9.8985 2.00000
44 -9.8599 2.00000
45 -9.8221 2.00000
46 -9.8194 2.00000
47 -9.7621 2.00000
48 -9.6720 2.00000
49 -9.5283 2.00000
50 -9.4909 2.00000
51 -9.4331 2.00000
52 -9.3814 2.00000
53 -9.2487 2.00000
54 -9.1930 2.00000
55 -9.1394 2.00000
56 -9.0462 2.00000
57 -8.8602 2.00000
58 -8.8272 2.00000
59 -8.7662 2.00000
60 -8.6647 2.00000
61 -8.6181 2.00000
62 -8.4494 2.00000
63 -8.3312 2.00000
64 -8.2746 2.00000
65 -8.2402 2.00000
66 -8.1642 2.00000
67 -8.0538 2.00000
68 -7.9583 2.00000
69 -7.8488 2.00000
70 -7.7999 2.00000
71 -7.7515 2.00000
72 -7.5793 2.00000
73 -7.4918 2.00000
74 -7.4113 2.00000
75 -7.3152 2.00000
76 -7.2690 2.00000
77 -7.2317 2.00000
78 -7.1808 2.00000
79 -7.0678 2.00000
80 -7.0360 2.00000
81 -6.8794 2.00000
82 -6.8276 2.00000
83 -6.7477 2.00000
84 -6.5018 2.00000
85 -6.2899 2.00000
86 -6.2743 2.00000
87 -6.0589 2.00001
88 -5.9478 2.00027
89 -5.8416 2.00355
90 -5.5881 2.06807
91 -5.5477 2.03313
92 -5.4945 1.89496
93 -0.9632 -0.00000
94 -0.6855 -0.00000
95 -0.5938 -0.00000
96 -0.4769 -0.00000
97 -0.3072 -0.00000
98 -0.2729 -0.00000
99 -0.1070 -0.00000
100 -0.0214 0.00000
101 0.0438 0.00000
102 0.1730 0.00000
103 0.2047 0.00000
104 0.2357 0.00000
105 0.2884 0.00000
106 0.3428 0.00000
107 0.4024 0.00000
108 0.4210 0.00000
109 0.4879 0.00000
110 0.5271 0.00000
111 0.5328 0.00000
112 0.5690 0.00000
113 0.6273 0.00000
114 0.6720 0.00000
115 0.7054 0.00000
116 0.7249 0.00000
117 0.7454 0.00000
118 0.7805 0.00000
119 0.8168 0.00000
120 0.8537 0.00000
121 0.8698 0.00000
122 0.8880 0.00000
123 0.9051 0.00000
124 0.9311 0.00000
125 0.9755 0.00000
126 1.0296 0.00000
127 1.0558 0.00000
128 1.0710 0.00000
129 1.0898 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.009
0.011 0.014 0.004 8.442 0.002 -0.008 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.283 -3.090 0.027 -0.194 -0.113 0.004 -0.030 -0.018
-3.090 1.337 -0.019 0.156 0.085 -0.002 0.017 0.010
0.027 -0.019 1.593 -0.006 0.006 0.137 0.005 -0.005
-0.194 0.156 -0.006 1.601 -0.007 0.005 0.129 0.002
-0.113 0.085 0.006 -0.007 1.600 -0.005 0.002 0.129
0.004 -0.002 0.137 0.005 -0.005 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.005 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3104.85198 5830.69207 6826.08985 1231.13035 1105.33431 -1028.50618
Hartree 5155.78777 7861.36831 9077.95504 1016.45142 942.07765 -979.75816
E(xc) -724.70460 -724.15456 -724.82048 0.57523 0.40282 0.03269
Local -10240.81551-15654.83479-17909.23097 -2205.71618 -2033.64836 2020.58781
n-local -63.10141 -64.06069 -66.18916 0.55542 0.56111 0.68098
augment 10.04297 9.33082 11.85554 -2.17462 -0.58624 -0.48600
Kinetic 2737.44822 2722.38080 2761.14620 -44.23642 -14.98932 -11.91490
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7278409 -6.5152985 -10.4312355 -3.4147948 -0.8480231 0.6362400
in kB -1.3757079 -1.1598515 -1.8569655 -0.6079008 -0.1509648 0.1132633
external PRESSURE = -1.4641750 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.151E+02 0.310E+02 0.111E+03 -.183E+02 -.319E+02 -.119E+03 0.318E+01 0.819E+00 0.764E+01 -.481E-04 0.173E-04 -.491E-04
-.586E+02 0.209E+02 -.401E+02 0.600E+02 -.222E+02 0.426E+02 -.136E+01 0.126E+01 -.249E+01 -.326E-04 0.778E-06 -.138E-04
-.711E+02 0.140E+01 0.336E+02 0.730E+02 -.142E+01 -.360E+02 -.197E+01 0.161E-01 0.237E+01 -.379E-04 0.190E-04 0.982E-05
0.111E+02 -.527E+02 -.266E+02 -.127E+02 0.552E+02 0.268E+02 0.168E+01 -.254E+01 -.271E+00 -.230E-04 -.230E-04 -.386E-04
0.937E-01 0.129E+02 -.526E+02 -.111E+01 -.150E+02 0.545E+02 0.103E+01 0.218E+01 -.194E+01 -.272E-04 -.111E-04 -.313E-04
0.254E+02 -.381E+02 0.165E+01 -.283E+02 0.381E+02 -.142E+01 0.298E+01 0.931E-02 -.232E+00 0.107E-04 -.508E-05 -.483E-05
-.230E+02 -.656E+02 0.731E+00 0.240E+02 0.684E+02 -.195E+00 -.102E+01 -.286E+01 -.541E+00 -.256E-04 -.368E-04 -.110E-04
0.175E+02 0.312E+02 0.665E+02 -.209E+02 -.364E+02 -.696E+02 0.346E+01 0.534E+01 0.319E+01 -.188E-04 0.168E-05 0.371E-05
-.899E+02 -.255E+02 0.534E+02 0.964E+02 0.261E+02 -.559E+02 -.661E+01 -.557E+00 0.259E+01 -.270E-04 -.388E-05 0.109E-04
-.794E+02 0.415E+02 -.383E+02 0.840E+02 -.469E+02 0.403E+02 -.454E+01 0.530E+01 -.203E+01 -.294E-04 -.253E-04 -.278E-04
-.680E+02 -.736E+02 0.138E+02 0.717E+02 0.794E+02 -.166E+02 -.360E+01 -.565E+01 0.282E+01 -.354E-04 -.167E-04 -.348E-04
-----------------------------------------------------------------------------------------------
-.415E+02 0.211E+02 0.935E+02 0.426E-13 -.853E-13 -.107E-12 0.415E+02 -.211E+02 -.935E+02 0.428E-03 0.360E-03 0.639E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86863 10.51760 6.35334 -0.120540 0.031142 -0.009428
11.24612 8.33825 8.54953 0.001266 0.005219 -0.003471
13.95582 10.26849 6.18445 0.117805 0.093801 -0.053373
17.39066 7.13624 4.62541 0.024683 -0.005017 -0.032708
15.51879 7.92289 6.94937 -0.083473 -0.295144 -0.097467
15.08528 5.14201 4.00205 0.001823 0.006276 -0.001763
10.29613 9.85775 8.01849 -0.026765 -0.022652 0.007782
12.50463 11.38654 6.28494 -0.104727 0.191848 -0.072901
7.13945 9.52927 8.35858 -0.043927 0.000571 0.008143
5.46878 7.86930 10.20792 0.005996 -0.007434 -0.000873
7.01814 6.55511 7.87031 -0.001468 -0.003820 0.003292
17.25809 7.79519 6.38473 0.330275 -0.156912 -0.028026
16.91256 5.35415 4.35688 0.001563 0.000642 0.001115
19.23991 10.20301 6.88573 -0.120284 -0.060070 -0.027890
18.96910 12.38021 8.94742 0.004247 -0.016005 0.012622
18.05674 12.89928 6.10742 -0.029932 0.011631 -0.018701
10.39482 11.06216 9.14724 0.002941 0.007711 0.003550
8.70822 9.41638 7.89964 0.074398 -0.001247 -0.011166
12.57339 12.24782 7.71872 -0.106394 0.119675 0.124072
12.52943 12.38603 4.96656 -0.209804 0.288509 -0.181667
18.11709 6.82334 7.40142 0.311285 -0.122486 0.068520
17.92175 9.30595 6.45375 0.081073 0.080907 0.029598
17.37108 4.58089 5.77050 0.001097 0.018684 -0.008800
17.80335 4.61513 3.15807 0.009064 0.009077 0.005109
6.55031 7.95545 8.83028 -0.002948 -0.005177 -0.000036
7.05474 6.80190 6.16626 0.005983 -0.009867 0.002323
4.04317 8.83512 10.10052 0.004078 -0.007862 0.006760
18.77142 11.82489 7.28858 0.020588 -0.026234 0.050874
18.38737 12.51712 4.45876 0.069569 -0.118333 -0.100374
20.55400 12.77469 9.48993 -0.203078 -0.019553 0.035532
10.85450 9.70899 5.60210 0.024931 0.028754 0.006263
10.12041 11.26022 6.02291 -0.063957 -0.021371 -0.000496
11.10783 11.70589 8.95151 -0.003444 -0.002299 0.003197
11.14618 7.51809 7.82223 -0.000974 -0.001332 0.001929
10.86608 7.97688 9.51703 -0.000440 -0.000679 0.001075
12.31766 8.55761 8.67414 -0.005417 -0.001045 -0.002028
14.94109 10.76149 6.18775 -0.083445 0.196621 -0.006459
13.93558 9.62428 5.29053 -0.219968 0.170792 -0.061318
13.97576 9.59751 7.04823 -0.363285 0.305899 0.086922
13.33022 12.83469 7.86984 0.021032 0.028903 0.000274
13.38439 12.55503 4.54335 0.019635 0.014475 0.008408
6.96613 10.44303 9.52855 0.002231 -0.001289 -0.004069
6.37409 10.06116 7.19286 0.002523 0.000082 0.000292
5.08258 6.43481 10.33001 0.003749 0.005366 0.003007
6.16023 8.35569 11.43636 0.002703 0.005759 0.000511
8.39579 6.12167 8.24447 0.001585 -0.000431 -0.002420
6.02413 5.48724 8.17531 -0.001888 -0.000846 0.000215
7.84750 7.28286 5.74782 -0.000203 0.001727 -0.001619
6.20049 7.01618 5.65698 -0.008412 0.003727 -0.004214
4.03797 9.78691 10.45669 -0.000236 0.008441 0.000548
3.36359 8.71646 9.35370 -0.005163 -0.000278 -0.004690
16.80813 7.77125 3.93488 0.010853 -0.003425 0.020193
18.45064 7.23892 4.33121 -0.005504 -0.001438 -0.014350
18.06025 5.88243 7.13856 0.035524 -0.060394 0.020403
14.96800 8.55079 6.26029 0.288922 -0.301569 -0.195093
15.43981 8.40021 7.92985 0.087602 -0.034055 0.249307
14.96909 6.98055 6.96971 0.103264 -0.435668 0.160604
14.80522 4.07999 3.93247 0.003296 -0.004598 0.002742
14.80784 5.62509 3.05126 -0.002358 -0.003979 0.004960
14.47281 5.59969 4.79354 0.001707 -0.004796 0.004850
17.45106 3.61433 5.73693 0.009127 -0.017103 -0.001912
17.40754 4.53384 2.27742 -0.005548 0.000159 -0.013198
19.89922 9.62870 8.09536 0.000104 -0.003647 0.002594
20.19031 10.19664 5.73539 -0.002830 -0.005280 -0.006110
18.14203 13.62147 9.04649 0.007472 -0.011857 -0.015144
18.47671 11.31904 9.87343 0.010535 0.015922 -0.033255
16.56350 12.88124 6.22016 -0.007480 0.004064 -0.001941
18.56494 14.27588 6.37744 -0.001641 0.004190 -0.005508
17.89817 11.74217 4.00964 0.048523 0.101738 0.054106
19.33943 12.58473 4.09629 -0.115017 -0.001276 0.050807
21.19074 12.03245 9.75802 0.098419 -0.095523 0.036983
21.05836 13.55424 9.08373 0.099082 0.129682 -0.057015
-----------------------------------------------------------------------------------
total drift: 0.010597 -0.039678 0.006080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9410633441 eV
energy without entropy= -382.9809905160 energy(sigma->0) = -382.95437240
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.496 0.013 2.181
2 0.672 1.504 0.017 2.193
3 0.678 1.523 0.018 2.219
4 0.672 1.491 0.013 2.176
5 0.679 1.538 0.018 2.235
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.675 0.980 0.332 1.987
9 0.675 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.670 0.973 0.343 1.986
13 0.672 0.958 0.318 1.948
14 0.674 0.964 0.270 1.908
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.953 0.010 4.205
20 1.244 2.950 0.011 4.205
21 1.245 2.951 0.011 4.207
22 1.235 2.971 0.005 4.211
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.231 0.014 3.208
30 0.963 2.241 0.014 3.218
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.165
39 0.164 0.002 0.000 0.166
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.167 0.003 0.000 0.169
56 0.163 0.002 0.000 0.165
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.87 3.06 92.06
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 308.235
User time (sec): 303.812
System time (sec): 4.423
Elapsed time (sec): 308.236
Maximum memory used (kb): 2868060.
Average memory used (kb): N/A
Minor page faults: 243429
Major page faults: 0
Voluntary context switches: 3442