iterations/neb0_image07_iter18_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 01:32:58
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 0.360 0.531 0.423- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.464 0.518 0.412- 39 1.09 37 1.10 38 1.10 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.390 0.464- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.575 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.385 0.426- 21 1.65 22 1.65 5 1.86 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.643 0.505 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.625 0.330- 41 0.97 8 1.67
21 0.607 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.67
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.217 0.402 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.586 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.01 70 1.02 16 1.72
30 0.687 0.634 0.633- 72 1.02 71 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.597- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.403 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.544 0.412- 3 1.10
38 0.462 0.487 0.352- 3 1.10
39 0.463 0.486 0.470- 3 1.09
40 0.443 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.501 0.422 0.416- 5 1.09
56 0.517 0.415 0.530- 5 1.11
57 0.501 0.342 0.466- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.277 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.477 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.658- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.583 0.268- 29 1.01
70 0.646 0.625 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.02
72 0.704 0.673 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.360298500 0.530694450 0.423280630
0.373078180 0.421584890 0.569728170
0.463620650 0.518442300 0.411890190
0.581605780 0.352063590 0.308498460
0.518964670 0.390475760 0.463583400
0.504643350 0.252439310 0.267065550
0.341390170 0.497558780 0.534409780
0.414796190 0.574795150 0.418370640
0.236147890 0.481137930 0.556977410
0.180534810 0.398135030 0.680256790
0.232135780 0.332428830 0.524403530
0.577756010 0.384511630 0.426008150
0.565521910 0.263017530 0.290631980
0.642978450 0.505369670 0.459255840
0.634039730 0.614254030 0.596814330
0.603647680 0.640217320 0.407348810
0.344702300 0.557854520 0.609574640
0.288558160 0.475609700 0.526378050
0.417023780 0.617659590 0.514801100
0.415335000 0.625065120 0.329853980
0.606641820 0.336074780 0.493952950
0.599244750 0.460621290 0.430537230
0.580683520 0.224391380 0.384946750
0.595209160 0.226001760 0.210766440
0.216550930 0.402422920 0.588394840
0.233353060 0.344879150 0.410818080
0.133015050 0.446476800 0.673114230
0.627483740 0.586465160 0.486313290
0.614801290 0.620848370 0.297671600
0.686840610 0.634130070 0.633239210
0.360111090 0.490250110 0.373248570
0.335296660 0.567611570 0.401227610
0.368492340 0.589995510 0.596521280
0.369744790 0.380570660 0.521253400
0.360415160 0.403489560 0.634237500
0.408791160 0.432527680 0.578005960
0.496167830 0.543743210 0.412219560
0.462145700 0.486508770 0.352091210
0.463201250 0.485595600 0.470226340
0.442577510 0.646542120 0.524419960
0.444308970 0.632541480 0.302765010
0.230414920 0.526813890 0.634959900
0.210682630 0.507731950 0.479249480
0.167644510 0.326448070 0.688444470
0.203573560 0.422502420 0.762152360
0.278062130 0.310751230 0.549324740
0.199010050 0.279027710 0.544757890
0.259808960 0.368839550 0.382881490
0.204869970 0.355526400 0.376833720
0.132827970 0.494094990 0.696843440
0.110339960 0.440508000 0.623356060
0.562102060 0.383892940 0.262743940
0.616850390 0.357236350 0.288852830
0.603933790 0.289095750 0.476306740
0.501190750 0.421968160 0.416279220
0.516672660 0.414908790 0.529650090
0.501159190 0.342427480 0.465866000
0.495350760 0.199298630 0.262466200
0.495355800 0.276542300 0.203692950
0.484228030 0.275248490 0.319885070
0.583534630 0.176082440 0.382694440
0.582034990 0.222001050 0.152016000
0.665082620 0.476761220 0.539858160
0.674769580 0.505129380 0.382558180
0.606537380 0.676294090 0.603190640
0.617686160 0.561294610 0.658200560
0.553844110 0.639428450 0.414865230
0.620597990 0.709112550 0.425285190
0.598404510 0.582613570 0.267600800
0.646301210 0.624540220 0.273461860
0.708262000 0.596787380 0.650877440
0.703843380 0.673215140 0.605828830
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)
0.36029850 0.53069445 0.42328063
0.37307818 0.42158489 0.56972817
0.46362065 0.51844230 0.41189019
0.58160578 0.35206359 0.30849846
0.51896467 0.39047576 0.46358340
0.50464335 0.25243931 0.26706555
0.34139017 0.49755878 0.53440978
0.41479619 0.57479515 0.41837064
0.23614789 0.48113793 0.55697741
0.18053481 0.39813503 0.68025679
0.23213578 0.33242883 0.52440353
0.57775601 0.38451163 0.42600815
0.56552191 0.26301753 0.29063198
0.64297845 0.50536967 0.45925584
0.63403973 0.61425403 0.59681433
0.60364768 0.64021732 0.40734881
0.34470230 0.55785452 0.60957464
0.28855816 0.47560970 0.52637805
0.41702378 0.61765959 0.51480110
0.41533500 0.62506512 0.32985398
0.60664182 0.33607478 0.49395295
0.59924475 0.46062129 0.43053723
0.58068352 0.22439138 0.38494675
0.59520916 0.22600176 0.21076644
0.21655093 0.40242292 0.58839484
0.23335306 0.34487915 0.41081808
0.13301505 0.44647680 0.67311423
0.62748374 0.58646516 0.48631329
0.61480129 0.62084837 0.29767160
0.68684061 0.63413007 0.63323921
0.36011109 0.49025011 0.37324857
0.33529666 0.56761157 0.40122761
0.36849234 0.58999551 0.59652128
0.36974479 0.38057066 0.52125340
0.36041516 0.40348956 0.63423750
0.40879116 0.43252768 0.57800596
0.49616783 0.54374321 0.41221956
0.46214570 0.48650877 0.35209121
0.46320125 0.48559560 0.47022634
0.44257751 0.64654212 0.52441996
0.44430897 0.63254148 0.30276501
0.23041492 0.52681389 0.63495990
0.21068263 0.50773195 0.47924948
0.16764451 0.32644807 0.68844447
0.20357356 0.42250242 0.76215236
0.27806213 0.31075123 0.54932474
0.19901005 0.27902771 0.54475789
0.25980896 0.36883955 0.38288149
0.20486997 0.35552640 0.37683372
0.13282797 0.49409499 0.69684344
0.11033996 0.44050800 0.62335606
0.56210206 0.38389294 0.26274394
0.61685039 0.35723635 0.28885283
0.60393379 0.28909575 0.47630674
0.50119075 0.42196816 0.41627922
0.51667266 0.41490879 0.52965009
0.50115919 0.34242748 0.46586600
0.49535076 0.19929863 0.26246620
0.49535580 0.27654230 0.20369295
0.48422803 0.27524849 0.31988507
0.58353463 0.17608244 0.38269444
0.58203499 0.22200105 0.15201600
0.66508262 0.47676122 0.53985816
0.67476958 0.50512938 0.38255818
0.60653738 0.67629409 0.60319064
0.61768616 0.56129461 0.65820056
0.55384411 0.63942845 0.41486523
0.62059799 0.70911255 0.42528519
0.59840451 0.58261357 0.26760080
0.64630121 0.62454022 0.27346186
0.70826200 0.59678738 0.65087744
0.70384338 0.67321514 0.60582883
position of ions in cartesian coordinates (Angst):
10.80895500 10.61388900 6.34920945
11.19234540 8.43169780 8.54592255
13.90861950 10.36884600 6.17835285
17.44817340 7.04127180 4.62747690
15.56894010 7.80951520 6.95375100
15.13930050 5.04878620 4.00598325
10.24170510 9.95117560 8.01614670
12.44388570 11.49590300 6.27555960
7.08443670 9.62275860 8.35466115
5.41604430 7.96270060 10.20385185
6.96407340 6.64857660 7.86605295
17.33268030 7.69023260 6.39012225
16.96565730 5.26035060 4.35947970
19.28935350 10.10739340 6.88883760
19.02119190 12.28508060 8.95221495
18.10943040 12.80434640 6.11023215
10.34106900 11.15709040 9.14361960
8.65674480 9.51219400 7.89567075
12.51071340 12.35319180 7.72201650
12.46005000 12.50130240 4.94780970
18.19925460 6.72149560 7.40929425
17.97734250 9.21242580 6.45805845
17.42050560 4.48782760 5.77420125
17.85627480 4.52003520 3.16149660
6.49652790 8.04845840 8.82592260
7.00059180 6.89758300 6.16227120
3.99045150 8.92953600 10.09671345
18.82451220 11.72930320 7.29469935
18.44403870 12.41696740 4.46507400
20.60521830 12.68260140 9.49858815
10.80333270 9.80500220 5.59872855
10.05889980 11.35223140 6.01841415
11.05477020 11.79991020 8.94781920
11.09234370 7.61141320 7.81880100
10.81245480 8.06979120 9.51356250
12.26373480 8.65055360 8.67008940
14.88503490 10.87486420 6.18329340
13.86437100 9.73017540 5.28136815
13.89603750 9.71191200 7.05339510
13.27732530 12.93084240 7.86629940
13.32926910 12.65082960 4.54147515
6.91244760 10.53627780 9.52439850
6.32047890 10.15463900 7.18874220
5.02933530 6.52896140 10.32666705
6.10720680 8.45004840 11.43228540
8.34186390 6.21502460 8.23987110
5.97030150 5.58055420 8.17136835
7.79426880 7.37679100 5.74322235
6.14609910 7.11052800 5.65250580
3.98483910 9.88189980 10.45265160
3.31019880 8.81016000 9.35034090
16.86306180 7.67785880 3.94115910
18.50551170 7.14472700 4.33279245
18.11801370 5.78191500 7.14460110
15.03572250 8.43936320 6.24418830
15.50017980 8.29817580 7.94475135
15.03477570 6.84854960 6.98799000
14.86052280 3.98597260 3.93699300
14.86067400 5.53084600 3.05539425
14.52684090 5.50496980 4.79827605
17.50603890 3.52164880 5.74041660
17.46104970 4.44002100 2.28024000
19.95247860 9.53522440 8.09787240
20.24308740 10.10258760 5.73837270
18.19612140 13.52588180 9.04785960
18.53058480 11.22589220 9.87300840
16.61532330 12.78856900 6.22297845
18.61793970 14.18225100 6.37927785
17.95213530 11.65227140 4.01401200
19.38903630 12.49080440 4.10192790
21.24786000 11.93574760 9.76316160
21.11530140 13.46430280 9.08743245
--------------------------------------------------------------------------------------------------------
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 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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 2411
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) : 0.1507269E+04 (-0.4356158E+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 = 15499.89428338
-Hartree energ DENC = -21015.77527479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11841653
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00295242
eigenvalues EBANDS = -1046.81512219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.26930270 eV
energy without entropy = 1507.27225512 energy(sigma->0) = 1507.27028684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258478E+04 (-0.1184021E+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 = 15499.89428338
-Hartree energ DENC = -21015.77527479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11841653
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04328469
eigenvalues EBANDS = -2305.33905361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.79160839 eV
energy without entropy = 248.74832370 energy(sigma->0) = 248.77718016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6080148E+03 (-0.6039826E+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 = 15499.89428338
-Hartree energ DENC = -21015.77527479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11841653
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03381669
eigenvalues EBANDS = -2913.34440946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.22321546 eV
energy without entropy = -359.25703215 energy(sigma->0) = -359.23448769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7387100E+02 (-0.7355669E+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 = 15499.89428338
-Hartree energ DENC = -21015.77527479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11841653
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03024565
eigenvalues EBANDS = -2987.21183636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.09421341 eV
energy without entropy = -433.12445905 energy(sigma->0) = -433.10429529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1695091E+01 (-0.1692221E+01)
number of electron 184.0000059 magnetization
augmentation part 8.2871784 magnetization
Broyden mixing:
rms(total) = 0.42674E+01 rms(broyden)= 0.42648E+01
rms(prec ) = 0.44272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21015.77527479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.11841653
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03040007
eigenvalues EBANDS = -2988.90708145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78930407 eV
energy without entropy = -434.81970414 energy(sigma->0) = -434.79943743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4598812E+02 (-0.1498411E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3954120 magnetization
Broyden mixing:
rms(total) = 0.20862E+01 rms(broyden)= 0.20854E+01
rms(prec ) = 0.21241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21441.63304675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41403355
PAW double counting = 10138.76844436 -9993.27967206
entropy T*S EENTRO = 0.04294755
eigenvalues EBANDS = -2537.24988445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80118882 eV
energy without entropy = -388.84413637 energy(sigma->0) = -388.81550467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3506151E+01 (-0.1260569E+01)
number of electron 184.0000042 magnetization
augmentation part 6.1025720 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21582.19071304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.63332380
PAW double counting = 15067.87751326 -14923.11256558
entropy T*S EENTRO = 0.04482917
eigenvalues EBANDS = -2400.68341456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.29503796 eV
energy without entropy = -385.33986714 energy(sigma->0) = -385.30998102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1409657E+01 (-0.2726053E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1966113 magnetization
Broyden mixing:
rms(total) = 0.43210E+00 rms(broyden)= 0.43203E+00
rms(prec ) = 0.45044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.2516 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21652.61648679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60132204
PAW double counting = 17300.01801636 -17155.47026852
entropy T*S EENTRO = 0.02175129
eigenvalues EBANDS = -2332.57570441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.88538105 eV
energy without entropy = -383.90713233 energy(sigma->0) = -383.89263148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5668961E+00 (-0.6462076E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1683124 magnetization
Broyden mixing:
rms(total) = 0.10513E+00 rms(broyden)= 0.10500E+00
rms(prec ) = 0.12510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
2.2968 1.1743 0.9968 0.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21731.84242616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70446120
PAW double counting = 18958.05930907 -18813.80889498
entropy T*S EENTRO = 0.03374060
eigenvalues EBANDS = -2256.60066366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31848497 eV
energy without entropy = -383.35222556 energy(sigma->0) = -383.32973183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4815173E-01 (-0.2933567E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1571968 magnetization
Broyden mixing:
rms(total) = 0.78203E-01 rms(broyden)= 0.78089E-01
rms(prec ) = 0.93580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
2.2392 1.3860 1.0305 1.0305 0.6549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21752.20718224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31159631
PAW double counting = 19060.26264810 -18915.97843608
entropy T*S EENTRO = 0.03276326
eigenvalues EBANDS = -2236.82771156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27033323 eV
energy without entropy = -383.30309650 energy(sigma->0) = -383.28125432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2417936E-01 (-0.3425270E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1550194 magnetization
Broyden mixing:
rms(total) = 0.62407E-01 rms(broyden)= 0.62360E-01
rms(prec ) = 0.76738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
2.2930 1.2977 0.9126 0.9126 1.1260 1.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21763.60821300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51845972
PAW double counting = 19042.82206320 -18898.48806584
entropy T*S EENTRO = 0.04144356
eigenvalues EBANDS = -2225.66783049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24615387 eV
energy without entropy = -383.28759743 energy(sigma->0) = -383.25996839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.9082920E-02 (-0.1457423E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1527674 magnetization
Broyden mixing:
rms(total) = 0.89186E-01 rms(broyden)= 0.88895E-01
rms(prec ) = 0.10352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.2031 2.2031 1.1749 1.1749 0.9732 0.5483 0.5483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21776.06979344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78165865
PAW double counting = 19061.03594450 -18916.67364664
entropy T*S EENTRO = 0.04006274
eigenvalues EBANDS = -2213.48728574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23707095 eV
energy without entropy = -383.27713369 energy(sigma->0) = -383.25042520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1876228E-01 (-0.1406730E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1535396 magnetization
Broyden mixing:
rms(total) = 0.35738E-01 rms(broyden)= 0.35245E-01
rms(prec ) = 0.45612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
2.5086 2.5086 1.1183 1.1183 0.9242 0.9242 0.4831 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21791.49102527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03682993
PAW double counting = 19035.13418920 -18890.71369182
entropy T*S EENTRO = 0.04104697
eigenvalues EBANDS = -2198.36164666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21830868 eV
energy without entropy = -383.25935564 energy(sigma->0) = -383.23199100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7506285E-03 (-0.3341834E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1519035 magnetization
Broyden mixing:
rms(total) = 0.34349E-01 rms(broyden)= 0.34233E-01
rms(prec ) = 0.41792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
2.5988 2.5988 1.1357 1.1357 1.0416 0.7717 0.7717 0.4443 0.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21801.00189731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19134423
PAW double counting = 19025.01121948 -18880.57293967
entropy T*S EENTRO = 0.03885859
eigenvalues EBANDS = -2189.02163360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21905930 eV
energy without entropy = -383.25791789 energy(sigma->0) = -383.23201217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4325371E-02 (-0.2225523E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1499136 magnetization
Broyden mixing:
rms(total) = 0.26089E-01 rms(broyden)= 0.25923E-01
rms(prec ) = 0.32773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
3.1531 2.5404 1.1398 1.1398 1.0151 1.0151 0.7502 0.7502 0.4438 0.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21807.36684679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26959695
PAW double counting = 19011.31950736 -18866.87326946
entropy T*S EENTRO = 0.04155488
eigenvalues EBANDS = -2182.74991659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22338467 eV
energy without entropy = -383.26493955 energy(sigma->0) = -383.23723630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5624771E-02 (-0.6053792E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1492756 magnetization
Broyden mixing:
rms(total) = 0.13844E-01 rms(broyden)= 0.13827E-01
rms(prec ) = 0.19129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
3.3890 2.5240 1.3790 1.3790 1.0315 1.0315 0.9871 0.7302 0.7302 0.4289
0.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21815.38514777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36317358
PAW double counting = 18996.50982504 -18852.05222787
entropy T*S EENTRO = 0.04011182
eigenvalues EBANDS = -2174.84073321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22900945 eV
energy without entropy = -383.26912126 energy(sigma->0) = -383.24238005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1197129E-01 (-0.3403393E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1484829 magnetization
Broyden mixing:
rms(total) = 0.15273E-01 rms(broyden)= 0.15266E-01
rms(prec ) = 0.18669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
4.3358 2.4833 2.1780 1.0138 1.0138 1.2019 1.0450 1.0450 0.7292 0.7292
0.4357 0.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21821.98353402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41437838
PAW double counting = 18988.97376204 -18844.51640201
entropy T*S EENTRO = 0.04044033
eigenvalues EBANDS = -2168.30561442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24098073 eV
energy without entropy = -383.28142106 energy(sigma->0) = -383.25446084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1190843E-01 (-0.3026934E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1482123 magnetization
Broyden mixing:
rms(total) = 0.89303E-02 rms(broyden)= 0.88164E-02
rms(prec ) = 0.10772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
5.0845 2.4687 2.3468 1.1580 1.1580 1.2931 1.1885 0.8972 0.8972 0.7197
0.7197 0.4373 0.4373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21829.38343706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45903302
PAW double counting = 18980.38729532 -18835.92680017
entropy T*S EENTRO = 0.03916146
eigenvalues EBANDS = -2160.96413071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25288917 eV
energy without entropy = -383.29205063 energy(sigma->0) = -383.26594299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7679982E-02 (-0.1295175E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1487351 magnetization
Broyden mixing:
rms(total) = 0.52741E-02 rms(broyden)= 0.52426E-02
rms(prec ) = 0.62657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
5.5902 2.5309 2.5309 1.3411 1.3411 1.0504 1.0504 0.8898 0.8898 0.7149
0.7149 0.7096 0.4371 0.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21831.79835543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46164245
PAW double counting = 18980.43694399 -18835.97468016
entropy T*S EENTRO = 0.03962431
eigenvalues EBANDS = -2158.56173329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26056915 eV
energy without entropy = -383.30019345 energy(sigma->0) = -383.27377725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3504793E-02 (-0.3786886E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1485664 magnetization
Broyden mixing:
rms(total) = 0.30816E-02 rms(broyden)= 0.30763E-02
rms(prec ) = 0.39404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
6.0949 2.6980 2.4531 1.4129 1.4129 1.2985 1.1122 1.1122 0.8553 0.8553
0.8319 0.6978 0.6978 0.4373 0.4373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21832.71748224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46297434
PAW double counting = 18982.85145485 -18838.38923825
entropy T*S EENTRO = 0.03954244
eigenvalues EBANDS = -2157.64731407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26407394 eV
energy without entropy = -383.30361639 energy(sigma->0) = -383.27725476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5546213E-02 (-0.3710094E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1484615 magnetization
Broyden mixing:
rms(total) = 0.24526E-02 rms(broyden)= 0.24488E-02
rms(prec ) = 0.30172E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
6.9799 3.2231 2.3801 1.5925 1.5925 1.4079 1.0765 1.0765 0.8760 0.8760
0.8440 0.8440 0.6880 0.6880 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21833.48288465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45559100
PAW double counting = 18986.82258548 -18842.35930769
entropy T*S EENTRO = 0.03956338
eigenvalues EBANDS = -2156.88115665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26962015 eV
energy without entropy = -383.30918353 energy(sigma->0) = -383.28280795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3360885E-02 (-0.2181306E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1483277 magnetization
Broyden mixing:
rms(total) = 0.12278E-02 rms(broyden)= 0.12227E-02
rms(prec ) = 0.15731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5974
7.2841 3.5856 2.1583 2.1583 1.4837 1.1603 1.1603 1.1770 1.1770 1.0282
0.8642 0.8642 0.8146 0.6831 0.6831 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21833.93563190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44946209
PAW double counting = 18988.92539394 -18844.46196009
entropy T*S EENTRO = 0.03960251
eigenvalues EBANDS = -2156.42583656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27298104 eV
energy without entropy = -383.31258355 energy(sigma->0) = -383.28618188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1905043E-02 (-0.9713977E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1482515 magnetization
Broyden mixing:
rms(total) = 0.70683E-03 rms(broyden)= 0.70628E-03
rms(prec ) = 0.94476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
7.7921 4.0065 2.4402 2.4402 1.5636 1.5636 1.0424 1.0424 1.1000 1.1000
0.8789 0.8789 0.9720 0.7871 0.6814 0.6814 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21834.05074415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44563765
PAW double counting = 18988.96617908 -18844.50285709
entropy T*S EENTRO = 0.03959824
eigenvalues EBANDS = -2156.30868879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27488608 eV
energy without entropy = -383.31448432 energy(sigma->0) = -383.28808549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1059988E-02 (-0.4584093E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1482781 magnetization
Broyden mixing:
rms(total) = 0.60043E-03 rms(broyden)= 0.60017E-03
rms(prec ) = 0.72552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6928
8.0250 4.4826 2.5284 2.5284 1.6764 1.6764 1.1662 1.1662 1.0972 1.0972
1.0735 0.8721 0.8721 0.8320 0.8320 0.6817 0.6817 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21834.09847166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44307144
PAW double counting = 18988.53965426 -18844.07608732
entropy T*S EENTRO = 0.03960003
eigenvalues EBANDS = -2156.25970179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27594607 eV
energy without entropy = -383.31554610 energy(sigma->0) = -383.28914608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4478787E-03 (-0.1716366E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1482821 magnetization
Broyden mixing:
rms(total) = 0.33871E-03 rms(broyden)= 0.33762E-03
rms(prec ) = 0.43401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7268
8.4361 4.9557 2.6322 2.6322 1.6415 1.6415 1.2046 1.2046 1.1714 1.1714
1.0622 1.0622 0.8721 0.8721 0.8855 0.8552 0.6810 0.6810 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21834.11972920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44279147
PAW double counting = 18988.47152899 -18844.00802274
entropy T*S EENTRO = 0.03961122
eigenvalues EBANDS = -2156.23856265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27639395 eV
energy without entropy = -383.31600517 energy(sigma->0) = -383.28959769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2427128E-03 (-0.1264290E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1482474 magnetization
Broyden mixing:
rms(total) = 0.37682E-03 rms(broyden)= 0.37605E-03
rms(prec ) = 0.42588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
8.5492 5.2164 2.8560 2.5123 1.7115 1.7115 1.2203 1.2203 1.2266 1.0884
1.0884 1.1134 1.1134 0.8700 0.8700 0.8271 0.8271 0.6815 0.6815 0.4372
0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21834.13404468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44293732
PAW double counting = 18988.26531758 -18843.80191082
entropy T*S EENTRO = 0.03958900
eigenvalues EBANDS = -2156.22451403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27663666 eV
energy without entropy = -383.31622566 energy(sigma->0) = -383.28983299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6923442E-04 (-0.2863237E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1482440 magnetization
Broyden mixing:
rms(total) = 0.16035E-03 rms(broyden)= 0.16005E-03
rms(prec ) = 0.20768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
8.6394 5.3496 3.0292 2.5110 1.8019 1.3393 1.3393 1.5003 1.5003 1.0613
1.0613 1.1201 1.1201 0.8727 0.8727 0.9820 0.9820 0.4372 0.4372 0.8056
0.6812 0.6812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21834.13384249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44288208
PAW double counting = 18988.09926945 -18843.63586812
entropy T*S EENTRO = 0.03959463
eigenvalues EBANDS = -2156.22473042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27670589 eV
energy without entropy = -383.31630053 energy(sigma->0) = -383.28990411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7685073E-04 (-0.3614913E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1482534 magnetization
Broyden mixing:
rms(total) = 0.19431E-03 rms(broyden)= 0.19400E-03
rms(prec ) = 0.22182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
8.7527 5.6432 3.3384 2.4681 2.3467 1.6980 1.6980 1.2534 1.2534 1.0855
1.0855 1.1331 1.1331 1.1071 0.8696 0.8696 0.4372 0.4372 0.6818 0.6818
0.8937 0.8189 0.8189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21834.13260895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44284940
PAW double counting = 18987.82901629 -18843.36563195
entropy T*S EENTRO = 0.03960111
eigenvalues EBANDS = -2156.22599763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27678275 eV
energy without entropy = -383.31638386 energy(sigma->0) = -383.28998312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4416814E-04 (-0.1676466E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1482500 magnetization
Broyden mixing:
rms(total) = 0.11604E-03 rms(broyden)= 0.11600E-03
rms(prec ) = 0.13312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7923
8.8545 6.0341 3.8128 2.5705 2.5705 1.2460 1.2460 1.5432 1.5432 1.3823
1.2112 1.2112 1.0798 1.0798 0.8698 0.8698 0.9966 0.9966 0.4372 0.4372
0.8306 0.8306 0.6816 0.6816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21834.13362905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44292793
PAW double counting = 18987.84900204 -18843.38564343
entropy T*S EENTRO = 0.03959483
eigenvalues EBANDS = -2156.22506822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27682691 eV
energy without entropy = -383.31642174 energy(sigma->0) = -383.29002519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2125170E-04 (-0.1231282E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1482499 magnetization
Broyden mixing:
rms(total) = 0.80158E-04 rms(broyden)= 0.79551E-04
rms(prec ) = 0.90870E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8083
8.8882 6.3232 4.1412 2.6298 2.6298 1.6714 1.6714 1.2343 1.2343 1.4895
1.2191 1.2191 1.0974 1.0974 0.4372 0.4372 0.8685 0.8685 1.0243 1.0243
0.9136 0.9136 0.8114 0.6816 0.6816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21834.13037868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44286026
PAW double counting = 18987.90165259 -18843.43828372
entropy T*S EENTRO = 0.03958744
eigenvalues EBANDS = -2156.22827502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27684817 eV
energy without entropy = -383.31643561 energy(sigma->0) = -383.29004398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9698564E-05 (-0.4459213E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1482499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15499.89428338
-Hartree energ DENC = -21834.12762727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44280573
PAW double counting = 18987.93341697 -18843.47002740
entropy T*S EENTRO = 0.03958504
eigenvalues EBANDS = -2156.23099990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27685786 eV
energy without entropy = -383.31644291 energy(sigma->0) = -383.29005288
--------------------------------------------------------------------------------------------------------
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 -57.6190 2 -57.5412 3 -57.8491 4 -57.7207 5 -57.4998
6 -58.0481 7 -93.1811 8 -93.4247 9 -93.3033 10 -93.0166
11 -92.9706 12 -93.2203 13 -93.6134 14 -93.3093 15 -93.0441
16 -93.2003 17 -79.4782 18 -79.9252 19 -80.4068 20 -80.1326
21 -79.5550 22 -79.9676 23 -80.5269 24 -80.3016 25 -72.1846
26 -72.3636 27 -72.5070 28 -72.1689 29 -72.6649 30 -72.4025
31 -41.7299 32 -41.6648 33 -43.5278 34 -41.3533 35 -41.2977
36 -41.3806 37 -41.7436 38 -41.8092 39 -41.7466 40 -44.7415
41 -44.5444 42 -40.0596 43 -39.9618 44 -40.0213 45 -40.0132
46 -39.9255 47 -40.0047 48 -43.0748 49 -43.0900 50 -43.1987
51 -43.2160 52 -41.8603 53 -41.7697 54 -43.6473 55 -41.5336
56 -41.3609 57 -41.4483 58 -41.8278 59 -41.8864 60 -41.8196
61 -44.8389 62 -44.7361 63 -40.0789 64 -40.0196 65 -40.1166
66 -40.0992 67 -40.1674 68 -40.1743 69 -43.3956 70 -43.3704
71 -43.0976 72 -43.1151
E-fermi : -5.3560 XC(G=0): -1.0323 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0880 2.00000
2 -24.9061 2.00000
3 -24.5227 2.00000
4 -24.4089 2.00000
5 -24.2886 2.00000
6 -24.2156 2.00000
7 -23.7702 2.00000
8 -23.6881 2.00000
9 -20.8615 2.00000
10 -20.6910 2.00000
11 -20.5503 2.00000
12 -20.5052 2.00000
13 -19.8123 2.00000
14 -19.7441 2.00000
15 -17.4148 2.00000
16 -17.2973 2.00000
17 -16.9178 2.00000
18 -16.7361 2.00000
19 -16.4430 2.00000
20 -16.3073 2.00000
21 -13.7512 2.00000
22 -13.7305 2.00000
23 -13.4764 2.00000
24 -13.2932 2.00000
25 -13.0388 2.00000
26 -12.9827 2.00000
27 -12.5568 2.00000
28 -12.4169 2.00000
29 -12.3755 2.00000
30 -12.3316 2.00000
31 -11.8250 2.00000
32 -11.7701 2.00000
33 -11.7663 2.00000
34 -11.6158 2.00000
35 -11.5179 2.00000
36 -11.4865 2.00000
37 -10.7449 2.00000
38 -10.6555 2.00000
39 -10.3642 2.00000
40 -10.3279 2.00000
41 -10.1077 2.00000
42 -10.0345 2.00000
43 -9.9063 2.00000
44 -9.8560 2.00000
45 -9.8246 2.00000
46 -9.8160 2.00000
47 -9.7431 2.00000
48 -9.6667 2.00000
49 -9.5359 2.00000
50 -9.5185 2.00000
51 -9.4232 2.00000
52 -9.3720 2.00000
53 -9.2437 2.00000
54 -9.1946 2.00000
55 -9.1335 2.00000
56 -9.1178 2.00000
57 -8.8639 2.00000
58 -8.8212 2.00000
59 -8.7677 2.00000
60 -8.6740 2.00000
61 -8.6469 2.00000
62 -8.4724 2.00000
63 -8.3458 2.00000
64 -8.2655 2.00000
65 -8.2373 2.00000
66 -8.1599 2.00000
67 -8.0635 2.00000
68 -8.0009 2.00000
69 -7.8693 2.00000
70 -7.7823 2.00000
71 -7.7412 2.00000
72 -7.5743 2.00000
73 -7.5044 2.00000
74 -7.4270 2.00000
75 -7.3593 2.00000
76 -7.2650 2.00000
77 -7.2159 2.00000
78 -7.1861 2.00000
79 -7.0738 2.00000
80 -7.0303 2.00000
81 -6.8811 2.00000
82 -6.8338 2.00000
83 -6.7389 2.00000
84 -6.5734 2.00000
85 -6.2841 2.00000
86 -6.2696 2.00000
87 -6.0486 2.00001
88 -5.9904 2.00007
89 -5.8402 2.00328
90 -5.5808 2.06734
91 -5.5414 2.03152
92 -5.4900 1.89779
93 -0.9607 -0.00000
94 -0.7042 -0.00000
95 -0.5823 -0.00000
96 -0.4760 -0.00000
97 -0.3042 -0.00000
98 -0.2790 -0.00000
99 -0.1176 -0.00000
100 -0.0253 0.00000
101 0.0422 0.00000
102 0.1753 0.00000
103 0.2082 0.00000
104 0.2377 0.00000
105 0.2890 0.00000
106 0.3436 0.00000
107 0.4053 0.00000
108 0.4222 0.00000
109 0.4838 0.00000
110 0.5135 0.00000
111 0.5313 0.00000
112 0.5688 0.00000
113 0.6208 0.00000
114 0.6681 0.00000
115 0.7053 0.00000
116 0.7214 0.00000
117 0.7445 0.00000
118 0.7751 0.00000
119 0.8176 0.00000
120 0.8490 0.00000
121 0.8624 0.00000
122 0.8835 0.00000
123 0.9084 0.00000
124 0.9318 0.00000
125 0.9824 0.00000
126 1.0233 0.00000
127 1.0544 0.00000
128 1.0696 0.00000
129 1.0887 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 8.441 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 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.278 -3.087 0.024 -0.196 -0.116 0.003 -0.030 -0.018
-3.087 1.335 -0.018 0.158 0.085 -0.002 0.017 0.010
0.024 -0.018 1.592 -0.005 0.002 0.137 0.005 -0.006
-0.196 0.158 -0.005 1.601 -0.006 0.005 0.129 0.002
-0.116 0.085 0.002 -0.006 1.595 -0.006 0.002 0.128
0.003 -0.002 0.137 0.005 -0.006 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 -0.006 0.002 0.128 -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 3073.91768 5747.09896 6678.86527 1181.96116 1090.78040 -985.14478
Hartree 5132.48090 7779.00674 8922.62875 958.27466 927.39948 -940.79832
E(xc) -724.30972 -723.81380 -724.39711 0.63659 0.40897 0.02159
Local -10185.82551-15489.85875-17606.47764 -2097.53603 -2004.50307 1938.61131
n-local -63.34143 -63.72765 -65.97979 0.69869 0.39665 0.98901
augment 9.97057 9.34909 11.82669 -2.18420 -0.58412 -0.51996
Kinetic 2735.05500 2720.25549 2759.10648 -43.98039 -14.26254 -12.64917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2897690 -8.9271754 -11.6646102 -2.1295349 -0.3642273 0.5096789
in kB -1.6537619 -1.5892131 -2.0765305 -0.3790992 -0.0648396 0.0907329
external PRESSURE = -1.7731685 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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0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.808E+00 0.764E+01 0.139E-04 0.198E-04 0.562E-04
-.582E+02 0.209E+02 -.400E+02 0.595E+02 -.222E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.223E-04 0.600E-04 -.363E-05
-.706E+02 0.149E+01 0.335E+02 0.726E+02 -.151E+01 -.359E+02 -.197E+01 0.114E-01 0.236E+01 -.371E-04 0.488E-04 0.413E-04
0.111E+02 -.524E+02 -.265E+02 -.128E+02 0.549E+02 0.267E+02 0.169E+01 -.255E+01 -.263E+00 0.452E-04 -.539E-04 -.326E-04
0.509E+00 0.133E+02 -.524E+02 -.157E+01 -.156E+02 0.544E+02 0.104E+01 0.221E+01 -.195E+01 0.320E-04 0.389E-04 -.541E-04
0.251E+02 -.371E+02 0.160E+01 -.281E+02 0.370E+02 -.137E+01 0.298E+01 0.499E-02 -.234E+00 0.484E-04 -.889E-05 0.126E-04
-.230E+02 -.652E+02 0.755E+00 0.240E+02 0.681E+02 -.224E+00 -.102E+01 -.286E+01 -.538E+00 -.653E-05 -.677E-04 0.184E-04
0.184E+02 0.317E+02 0.667E+02 -.221E+02 -.372E+02 -.701E+02 0.357E+01 0.539E+01 0.328E+01 0.342E-05 0.242E-04 0.344E-04
-.900E+02 -.257E+02 0.536E+02 0.969E+02 0.263E+02 -.563E+02 -.673E+01 -.613E+00 0.265E+01 -.416E-04 -.600E-05 0.471E-04
-.789E+02 0.413E+02 -.377E+02 0.833E+02 -.464E+02 0.397E+02 -.446E+01 0.519E+01 -.196E+01 -.177E-03 0.143E-03 -.888E-04
-.677E+02 -.729E+02 0.138E+02 0.712E+02 0.783E+02 -.165E+02 -.354E+01 -.551E+01 0.278E+01 -.155E-03 -.190E-03 0.560E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.206E+02 0.927E+02 -.284E-12 0.853E-13 0.238E-12 0.427E+02 -.206E+02 -.927E+02 0.444E-02 0.724E-03 -.617E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80895 10.61389 6.34921 0.028786 0.065207 -0.007920
11.19235 8.43170 8.54592 -0.005696 -0.000143 0.001375
13.90862 10.36885 6.17835 -0.044030 0.031650 -0.044746
17.44817 7.04127 4.62748 0.030300 -0.035211 0.018488
15.56894 7.80952 6.95375 0.025928 -0.038450 0.145903
15.13930 5.04879 4.00598 -0.007956 -0.007573 0.000726
10.24171 9.95118 8.01615 0.035951 0.026397 0.002787
12.44389 11.49590 6.27556 -0.021065 0.121496 -0.034484
7.08444 9.62276 8.35466 0.046194 -0.007849 -0.012013
5.41604 7.96270 10.20385 0.003918 0.011685 -0.001208
6.96407 6.64858 7.86605 -0.001743 0.006628 -0.006019
17.33268 7.69023 6.39012 -0.063668 -0.014274 0.101232
16.96566 5.26035 4.35948 0.012626 -0.004690 -0.018323
19.28935 10.10739 6.88884 0.068445 0.046560 -0.010796
19.02119 12.28508 8.95221 0.067813 0.035155 -0.033070
18.10943 12.80435 6.11023 -0.012582 0.001394 0.038742
10.34107 11.15709 9.14362 0.000546 0.002930 0.007828
8.65674 9.51219 7.89567 -0.088490 -0.010679 0.012304
12.51071 12.35319 7.72202 -0.057798 0.070225 -0.101221
12.46005 12.50130 4.94781 -0.069610 0.071190 0.058491
18.19925 6.72150 7.40929 0.202678 -0.056471 -0.053437
17.97734 9.21243 6.45806 -0.059516 -0.134395 0.001162
17.42051 4.48783 5.77420 -0.005707 0.013410 0.008383
17.85627 4.52004 3.16150 -0.000910 -0.006549 -0.002636
6.49653 8.04846 8.82592 -0.000253 0.002404 -0.000740
7.00059 6.89758 6.16227 0.003702 0.006412 0.000886
3.99045 8.92954 10.09671 0.006590 0.011104 0.006740
18.82451 11.72930 7.29470 -0.020097 0.012109 -0.016038
18.44404 12.41697 4.46507 -0.050475 0.043555 0.075287
20.60522 12.68260 9.49859 0.092383 -0.009891 -0.000491
10.80333 9.80500 5.59873 0.013120 0.022280 -0.005206
10.05890 11.35223 6.01841 -0.105211 -0.004742 -0.014374
11.05477 11.79991 8.94782 0.000877 0.002347 0.004554
11.09234 7.61141 7.81880 -0.001395 0.000095 0.000004
10.81245 8.06979 9.51356 0.000658 0.003838 -0.003869
12.26373 8.65055 8.67009 0.005674 -0.000878 0.000035
14.88503 10.87486 6.18329 -0.010695 0.117075 -0.017698
13.86437 9.73018 5.28137 -0.059855 0.078300 0.010454
13.89604 9.71191 7.05340 -0.064100 0.003435 0.063052
13.27733 12.93084 7.86630 -0.014586 0.016383 0.019672
13.32927 12.65083 4.54148 -0.058004 0.031428 -0.000565
6.91245 10.53628 9.52440 -0.001318 0.000262 0.000117
6.32048 10.15464 7.18874 -0.000651 0.000596 -0.005108
5.02934 6.52896 10.32667 0.000609 -0.004792 0.003364
6.10721 8.45005 11.43229 0.002918 0.002289 -0.001654
8.34186 6.21502 8.23987 -0.000304 -0.001880 -0.003700
5.97030 5.58055 8.17137 -0.001645 -0.002012 -0.001240
7.79427 7.37679 5.74322 -0.009175 -0.003068 0.001244
6.14610 7.11053 5.65251 0.001365 0.003727 -0.002013
3.98484 9.88190 10.45265 0.003562 -0.009816 -0.005363
3.31020 8.81016 9.35034 0.000247 -0.000362 0.001469
16.86306 7.67786 3.94116 0.008391 0.012397 0.043501
18.50551 7.14473 4.33279 0.062955 -0.012413 -0.064684
18.11801 5.78192 7.14460 0.065085 -0.069579 0.042452
15.03572 8.43936 6.24419 -0.047411 -0.041288 -0.092946
15.50018 8.29818 7.94475 0.029655 -0.184433 -0.165004
15.03478 6.84855 6.98799 0.172477 -0.089348 0.101362
14.86052 3.98597 3.93699 0.009276 0.004948 0.001472
14.86067 5.53085 3.05539 -0.006606 0.001447 -0.000736
14.52684 5.50497 4.79828 0.001177 0.000021 0.001724
17.50604 3.52165 5.74042 0.006011 -0.010902 -0.000017
17.46105 4.44002 2.28024 -0.000674 -0.001880 -0.003535
19.95248 9.53522 8.09787 -0.003909 -0.010326 0.002658
20.24309 10.10259 5.73837 -0.025259 -0.006205 0.016986
18.19612 13.52588 9.04786 -0.010475 0.010414 -0.005460
18.53058 11.22589 9.87301 -0.018857 -0.042665 0.029914
16.61532 12.78857 6.22298 0.011514 0.000792 -0.004446
18.61794 14.18225 6.37928 -0.005256 -0.015566 -0.007006
17.95214 11.65227 4.01401 -0.058797 -0.070365 -0.051715
19.38904 12.49080 4.10193 0.108636 0.009529 -0.039150
21.24786 11.93575 9.76316 -0.067366 0.084203 -0.031541
21.11530 13.46430 9.08743 -0.048925 -0.076618 0.045805
-----------------------------------------------------------------------------------
total drift: -0.003468 0.025431 -0.006120
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2768578641 eV
energy without entropy= -383.3164429052 energy(sigma->0) = -383.29005288
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.675 1.516 0.018 2.209
4 0.672 1.493 0.013 2.178
5 0.674 1.515 0.017 2.207
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.335 1.961
8 0.674 0.966 0.320 1.960
9 0.674 0.964 0.272 1.910
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.964 0.337 1.970
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.246 2.947 0.011 4.204
22 1.236 2.972 0.005 4.212
23 1.242 2.951 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.165
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 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.165 0.002 0.000 0.168
56 0.160 0.002 0.000 0.162
57 0.162 0.002 0.000 0.164
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 0.163
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 0.152 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 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.81 3.04 91.96
total amount of memory used by VASP MPI-rank0 1508491. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8013. 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): 304.866
User time (sec): 300.707
System time (sec): 4.159
Elapsed time (sec): 304.968
Maximum memory used (kb): 2841840.
Average memory used (kb): N/A
Minor page faults: 260199
Major page faults: 0
Voluntary context switches: 3419