iterations/neb0_image07_iter2_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 00:07:31
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- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.465 0.516 0.413- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.518 0.394 0.462- 55 1.10 57 1.10 56 1.10 12 1.87
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 0.416 0.573 0.419- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.236 0.482 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.399 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.66
22 0.600 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 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 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 15 1.75 16 1.76
29 0.615 0.621 0.297- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.73
31 0.360 0.491 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.11
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.485 0.352- 3 1.10
39 0.466 0.481 0.470- 3 1.10
40 0.442 0.647 0.524- 19 0.97
41 0.444 0.633 0.302- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.167 0.327 0.688- 10 1.49
45 0.203 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 0.383 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 0.499 0.427 0.418- 5 1.10
56 0.516 0.415 0.530- 5 1.10
57 0.501 0.345 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.496 0.276 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 0.476 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 0.659- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.426- 16 1.49
69 0.599 0.582 0.268- 29 1.02
70 0.647 0.624 0.273- 29 1.02
71 0.708 0.596 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)
0.360313160 0.531001280 0.423228610
0.372910260 0.422033130 0.569679200
0.464610740 0.515545730 0.412770290
0.581649050 0.351657700 0.308636530
0.517625040 0.393907610 0.462241840
0.504795710 0.251966740 0.267087640
0.341274680 0.497998500 0.534285500
0.415553450 0.573123580 0.419040730
0.236025100 0.481623290 0.556958130
0.180339160 0.398548960 0.680234090
0.231980230 0.332892180 0.524454460
0.576869860 0.385220100 0.425623270
0.565697870 0.262570330 0.290727190
0.643250340 0.505109140 0.459295680
0.634009630 0.613742240 0.596678740
0.603869920 0.639846290 0.406901920
0.344515530 0.558270960 0.609550010
0.288356210 0.476010760 0.526349090
0.417151900 0.617539310 0.514139800
0.415873860 0.624007480 0.331255530
0.605500450 0.336153400 0.493643560
0.599520940 0.460265500 0.430642330
0.580979120 0.223939750 0.384998970
0.595415520 0.225574740 0.210839020
0.216375420 0.402903600 0.588390570
0.233198730 0.345258090 0.410838420
0.132832600 0.446883590 0.673054130
0.627753470 0.586191880 0.486361590
0.614860320 0.620801700 0.297306600
0.687024060 0.633552620 0.632829620
0.359864340 0.490568610 0.373194960
0.335380440 0.568173700 0.401229870
0.368302540 0.590403870 0.596493980
0.369589370 0.381035300 0.521180970
0.360235570 0.403976490 0.634182820
0.408622340 0.433010530 0.577972470
0.496405210 0.543166600 0.411994650
0.463195980 0.484932620 0.351794860
0.465580700 0.481378090 0.470193490
0.442409670 0.646845180 0.524426130
0.444216940 0.632816870 0.302486500
0.230236780 0.527268590 0.634972200
0.210500430 0.508167350 0.479260840
0.167447390 0.326852570 0.688368190
0.203374790 0.422887180 0.762135980
0.277905800 0.311202990 0.549364350
0.198845980 0.279473920 0.544729470
0.259631730 0.369259630 0.382899060
0.204723420 0.355923640 0.376831820
0.132634620 0.494469450 0.696835530
0.110159000 0.440948400 0.623290030
0.562233390 0.383425470 0.262693610
0.616976200 0.356803110 0.289046840
0.603947530 0.289013700 0.476160970
0.498518520 0.426869160 0.417704410
0.516402580 0.415405540 0.529769320
0.500830960 0.345014290 0.464635480
0.495458980 0.198863390 0.262431170
0.495565260 0.276149110 0.203711490
0.484373300 0.274895330 0.319815010
0.583636280 0.175592940 0.382752550
0.582206690 0.221563190 0.152118460
0.665255840 0.476296430 0.539938390
0.674982510 0.504682230 0.382650010
0.606730500 0.675998600 0.603476610
0.617875960 0.560825840 0.658703690
0.554133700 0.638931370 0.415066670
0.620798710 0.708621510 0.425589950
0.598604540 0.582055660 0.267791140
0.646542200 0.624112650 0.273497400
0.708392180 0.596399230 0.650885100
0.703970790 0.672705810 0.605766790
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)
0.36031316 0.53100128 0.42322861
0.37291026 0.42203313 0.56967920
0.46461074 0.51554573 0.41277029
0.58164905 0.35165770 0.30863653
0.51762504 0.39390761 0.46224184
0.50479571 0.25196674 0.26708764
0.34127468 0.49799850 0.53428550
0.41555345 0.57312358 0.41904073
0.23602510 0.48162329 0.55695813
0.18033916 0.39854896 0.68023409
0.23198023 0.33289218 0.52445446
0.57686986 0.38522010 0.42562327
0.56569787 0.26257033 0.29072719
0.64325034 0.50510914 0.45929568
0.63400963 0.61374224 0.59667874
0.60386992 0.63984629 0.40690192
0.34451553 0.55827096 0.60955001
0.28835621 0.47601076 0.52634909
0.41715190 0.61753931 0.51413980
0.41587386 0.62400748 0.33125553
0.60550045 0.33615340 0.49364356
0.59952094 0.46026550 0.43064233
0.58097912 0.22393975 0.38499897
0.59541552 0.22557474 0.21083902
0.21637542 0.40290360 0.58839057
0.23319873 0.34525809 0.41083842
0.13283260 0.44688359 0.67305413
0.62775347 0.58619188 0.48636159
0.61486032 0.62080170 0.29730660
0.68702406 0.63355262 0.63282962
0.35986434 0.49056861 0.37319496
0.33538044 0.56817370 0.40122987
0.36830254 0.59040387 0.59649398
0.36958937 0.38103530 0.52118097
0.36023557 0.40397649 0.63418282
0.40862234 0.43301053 0.57797247
0.49640521 0.54316660 0.41199465
0.46319598 0.48493262 0.35179486
0.46558070 0.48137809 0.47019349
0.44240967 0.64684518 0.52442613
0.44421694 0.63281687 0.30248650
0.23023678 0.52726859 0.63497220
0.21050043 0.50816735 0.47926084
0.16744739 0.32685257 0.68836819
0.20337479 0.42288718 0.76213598
0.27790580 0.31120299 0.54936435
0.19884598 0.27947392 0.54472947
0.25963173 0.36925963 0.38289906
0.20472342 0.35592364 0.37683182
0.13263462 0.49446945 0.69683553
0.11015900 0.44094840 0.62329003
0.56223339 0.38342547 0.26269361
0.61697620 0.35680311 0.28904684
0.60394753 0.28901370 0.47616097
0.49851852 0.42686916 0.41770441
0.51640258 0.41540554 0.52976932
0.50083096 0.34501429 0.46463548
0.49545898 0.19886339 0.26243117
0.49556526 0.27614911 0.20371149
0.48437330 0.27489533 0.31981501
0.58363628 0.17559294 0.38275255
0.58220669 0.22156319 0.15211846
0.66525584 0.47629643 0.53993839
0.67498251 0.50468223 0.38265001
0.60673050 0.67599860 0.60347661
0.61787596 0.56082584 0.65870369
0.55413370 0.63893137 0.41506667
0.62079871 0.70862151 0.42558995
0.59860454 0.58205566 0.26779114
0.64654220 0.62411265 0.27349740
0.70839218 0.59639923 0.65088510
0.70397079 0.67270581 0.60576679
position of ions in cartesian coordinates (Angst):
10.80939480 10.62002560 6.34842915
11.18730780 8.44066260 8.54518800
13.93832220 10.31091460 6.19155435
17.44947150 7.03315400 4.62954795
15.52875120 7.87815220 6.93362760
15.14387130 5.03933480 4.00631460
10.23824040 9.95997000 8.01428250
12.46660350 11.46247160 6.28561095
7.08075300 9.63246580 8.35437195
5.41017480 7.97097920 10.20351135
6.95940690 6.65784360 7.86681690
17.30609580 7.70440200 6.38434905
16.97093610 5.25140660 4.36090785
19.29751020 10.10218280 6.88943520
19.02028890 12.27484480 8.95018110
18.11609760 12.79692580 6.10352880
10.33546590 11.16541920 9.14325015
8.65068630 9.52021520 7.89523635
12.51455700 12.35078620 7.71209700
12.47621580 12.48014960 4.96883295
18.16501350 6.72306800 7.40465340
17.98562820 9.20531000 6.45963495
17.42937360 4.47879500 5.77498455
17.86246560 4.51149480 3.16258530
6.49126260 8.05807200 8.82585855
6.99596190 6.90516180 6.16257630
3.98497800 8.93767180 10.09581195
18.83260410 11.72383760 7.29542385
18.44580960 12.41603400 4.45959900
20.61072180 12.67105240 9.49244430
10.79593020 9.81137220 5.59792440
10.06141320 11.36347400 6.01844805
11.04907620 11.80807740 8.94740970
11.08768110 7.62070600 7.81771455
10.80706710 8.07952980 9.51274230
12.25867020 8.66021060 8.66958705
14.89215630 10.86333200 6.17991975
13.89587940 9.69865240 5.27692290
13.96742100 9.62756180 7.05290235
13.27229010 12.93690360 7.86639195
13.32650820 12.65633740 4.53729750
6.90710340 10.54537180 9.52458300
6.31501290 10.16334700 7.18891260
5.02342170 6.53705140 10.32552285
6.10124370 8.45774360 11.43203970
8.33717400 6.22405980 8.24046525
5.96537940 5.58947840 8.17094205
7.78895190 7.38519260 5.74348590
6.14170260 7.11847280 5.65247730
3.97903860 9.88938900 10.45253295
3.30477000 8.81896800 9.34935045
16.86700170 7.66850940 3.94040415
18.50928600 7.13606220 4.33570260
18.11842590 5.78027400 7.14241455
14.95555560 8.53738320 6.26556615
15.49207740 8.30811080 7.94653980
15.02492880 6.90028580 6.96953220
14.86376940 3.97726780 3.93646755
14.86695780 5.52298220 3.05567235
14.53119900 5.49790660 4.79722515
17.50908840 3.51185880 5.74128825
17.46620070 4.43126380 2.28177690
19.95767520 9.52592860 8.09907585
20.24947530 10.09364460 5.73975015
18.20191500 13.51997200 9.05214915
18.53627880 11.21651680 9.88055535
16.62401100 12.77862740 6.22600005
18.62396130 14.17243020 6.38384925
17.95813620 11.64111320 4.01686710
19.39626600 12.48225300 4.10246100
21.25176540 11.92798460 9.76327650
21.11912370 13.45411620 9.08650185
--------------------------------------------------------------------------------------------------------
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 2414
Maximum index for augmentation-charges 4249 (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) : 0.1507076E+04 (-0.4355826E+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 = 15514.61655004
-Hartree energ DENC = -21031.26782937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13463664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00611499
eigenvalues EBANDS = -1046.25113946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.07605505 eV
energy without entropy = 1507.08217004 energy(sigma->0) = 1507.07809338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257615E+04 (-0.1182690E+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 = 15514.61655004
-Hartree energ DENC = -21031.26782937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13463664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04943831
eigenvalues EBANDS = -2303.92145780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.46129002 eV
energy without entropy = 249.41185170 energy(sigma->0) = 249.44481058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6050366E+03 (-0.6010610E+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 = 15514.61655004
-Hartree energ DENC = -21031.26782937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13463664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03464071
eigenvalues EBANDS = -2908.94329161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.57534140 eV
energy without entropy = -355.60998211 energy(sigma->0) = -355.58688831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7715348E+02 (-0.7682474E+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 = 15514.61655004
-Hartree energ DENC = -21031.26782937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13463664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030244
eigenvalues EBANDS = -2986.09243468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72882274 eV
energy without entropy = -432.75912518 energy(sigma->0) = -432.73892355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1810151E+01 (-0.1807164E+01)
number of electron 183.9999957 magnetization
augmentation part 8.2865394 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21031.26782937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13463664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03044864
eigenvalues EBANDS = -2987.90273170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53897356 eV
energy without entropy = -434.56942220 energy(sigma->0) = -434.54912311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4588525E+02 (-0.1489164E+02)
number of electron 183.9999960 magnetization
augmentation part 6.3982586 magnetization
Broyden mixing:
rms(total) = 0.20846E+01 rms(broyden)= 0.20838E+01
rms(prec ) = 0.21225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
1.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21456.82185447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39893947
PAW double counting = 10126.84794157 -9981.35463490
entropy T*S EENTRO = 0.03896242
eigenvalues EBANDS = -2536.62133512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.65372539 eV
energy without entropy = -388.69268781 energy(sigma->0) = -388.66671286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3501737E+01 (-0.1260942E+01)
number of electron 183.9999960 magnetization
augmentation part 6.1033709 magnetization
Broyden mixing:
rms(total) = 0.10382E+01 rms(broyden)= 0.10380E+01
rms(prec ) = 0.10630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
1.2907 1.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21597.13080343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61013966
PAW double counting = 15046.71285911 -14901.94577166
entropy T*S EENTRO = 0.03854005
eigenvalues EBANDS = -2400.29520796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.15198860 eV
energy without entropy = -385.19052865 energy(sigma->0) = -385.16483528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1413223E+01 (-0.2252970E+00)
number of electron 183.9999960 magnetization
augmentation part 6.1971463 magnetization
Broyden mixing:
rms(total) = 0.42718E+00 rms(broyden)= 0.42712E+00
rms(prec ) = 0.44590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.2715 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21668.30352795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57910696
PAW double counting = 17277.57635683 -17133.02594866
entropy T*S EENTRO = 0.02002790
eigenvalues EBANDS = -2331.44303646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73876573 eV
energy without entropy = -383.75879363 energy(sigma->0) = -383.74544170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5614202E+00 (-0.7668466E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1671344 magnetization
Broyden mixing:
rms(total) = 0.99766E-01 rms(broyden)= 0.99647E-01
rms(prec ) = 0.11846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
2.3064 1.1284 0.9859 0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21748.39727400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73398329
PAW double counting = 18938.32207823 -18794.07305173
entropy T*S EENTRO = 0.02614200
eigenvalues EBANDS = -2254.64747896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17734554 eV
energy without entropy = -383.20348754 energy(sigma->0) = -383.18605954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5814212E-01 (-0.1017376E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1564241 magnetization
Broyden mixing:
rms(total) = 0.83015E-01 rms(broyden)= 0.82952E-01
rms(prec ) = 0.98473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
2.2684 1.2716 0.9444 1.0353 1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21767.22216778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27696231
PAW double counting = 19018.51460305 -18874.22995024
entropy T*S EENTRO = 0.04182543
eigenvalues EBANDS = -2236.35873183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11920342 eV
energy without entropy = -383.16102885 energy(sigma->0) = -383.13314523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.2465392E-02 (-0.3585815E-01)
number of electron 183.9999960 magnetization
augmentation part 6.1553442 magnetization
Broyden mixing:
rms(total) = 0.10865E+00 rms(broyden)= 0.10832E+00
rms(prec ) = 0.12548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.1510 1.7274 1.0692 1.0692 0.6276 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21780.38867867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50839097
PAW double counting = 19003.61781585 -18859.27207015
entropy T*S EENTRO = 0.03764873
eigenvalues EBANDS = -2223.47810039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11673803 eV
energy without entropy = -383.15438676 energy(sigma->0) = -383.12928760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2868231E-01 (-0.2288706E-01)
number of electron 183.9999960 magnetization
augmentation part 6.1562380 magnetization
Broyden mixing:
rms(total) = 0.74426E-01 rms(broyden)= 0.73982E-01
rms(prec ) = 0.86429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.1728 1.7156 1.0638 1.0638 0.6801 0.6801 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21789.62651385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67771763
PAW double counting = 18992.74295434 -18848.36277710
entropy T*S EENTRO = 0.04066333
eigenvalues EBANDS = -2214.41835571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08805572 eV
energy without entropy = -383.12871905 energy(sigma->0) = -383.10161016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6508231E-02 (-0.6130679E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1545365 magnetization
Broyden mixing:
rms(total) = 0.36135E-01 rms(broyden)= 0.35903E-01
rms(prec ) = 0.49694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.4824 2.4824 1.1104 1.1104 0.8904 0.7708 0.3772 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21792.96342238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74809834
PAW double counting = 18997.96562411 -18853.58051074
entropy T*S EENTRO = 0.03959830
eigenvalues EBANDS = -2211.14919076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08154749 eV
energy without entropy = -383.12114579 energy(sigma->0) = -383.09474692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.7994622E-02 (-0.2563044E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1525442 magnetization
Broyden mixing:
rms(total) = 0.33449E-01 rms(broyden)= 0.33326E-01
rms(prec ) = 0.42208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.7445 2.6613 1.0572 1.0572 0.9152 0.8805 0.8805 0.3448 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21814.00457877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12696511
PAW double counting = 18988.21833288 -18843.77763843
entropy T*S EENTRO = 0.03719861
eigenvalues EBANDS = -2190.53208790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07355287 eV
energy without entropy = -383.11075148 energy(sigma->0) = -383.08595241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2404472E-02 (-0.1067103E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1500901 magnetization
Broyden mixing:
rms(total) = 0.14070E-01 rms(broyden)= 0.13982E-01
rms(prec ) = 0.21648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
3.2826 2.5252 1.1546 1.1546 1.0101 1.0101 0.9911 0.6451 0.3468 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21823.44248622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26189594
PAW double counting = 18970.13437223 -18825.68157941
entropy T*S EENTRO = 0.03816404
eigenvalues EBANDS = -2181.24457957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07595734 eV
energy without entropy = -383.11412138 energy(sigma->0) = -383.08867869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1092898E-01 (-0.4368088E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1493121 magnetization
Broyden mixing:
rms(total) = 0.21369E-01 rms(broyden)= 0.21341E-01
rms(prec ) = 0.25968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
3.9178 2.4730 1.8665 1.2450 0.9275 0.9275 0.9455 0.9455 0.7499 0.3428
0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21832.42925411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34475539
PAW double counting = 18948.91460941 -18804.45173512
entropy T*S EENTRO = 0.03743693
eigenvalues EBANDS = -2172.36095446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08688632 eV
energy without entropy = -383.12432325 energy(sigma->0) = -383.09936530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1355762E-01 (-0.7928814E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1489237 magnetization
Broyden mixing:
rms(total) = 0.18325E-01 rms(broyden)= 0.18172E-01
rms(prec ) = 0.20999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
4.6883 2.4933 2.4933 1.1183 1.1183 1.0116 1.0116 0.9256 0.6722 0.6722
0.3423 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21841.10626466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41195277
PAW double counting = 18936.88743975 -18792.42299210
entropy T*S EENTRO = 0.03987596
eigenvalues EBANDS = -2163.76871129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10044394 eV
energy without entropy = -383.14031991 energy(sigma->0) = -383.11373593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8095287E-02 (-0.2418633E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1488142 magnetization
Broyden mixing:
rms(total) = 0.12171E-01 rms(broyden)= 0.12169E-01
rms(prec ) = 0.13767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
4.9155 2.5093 2.5093 1.1703 1.1703 1.0985 1.0985 0.9799 0.7356 0.7356
0.5915 0.3423 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21845.19827205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43234562
PAW double counting = 18935.10721203 -18790.64369461
entropy T*S EENTRO = 0.03927155
eigenvalues EBANDS = -2159.70365740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10853923 eV
energy without entropy = -383.14781078 energy(sigma->0) = -383.12162975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7028351E-02 (-0.6744964E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1490807 magnetization
Broyden mixing:
rms(total) = 0.50392E-02 rms(broyden)= 0.50120E-02
rms(prec ) = 0.61145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
5.8590 2.8606 2.5220 1.5689 1.3224 1.0506 1.0506 1.1750 0.8531 0.8531
0.8943 0.6357 0.3423 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21846.51556146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42593248
PAW double counting = 18939.95729136 -18795.49216710
entropy T*S EENTRO = 0.03869120
eigenvalues EBANDS = -2158.38800969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11556758 eV
energy without entropy = -383.15425878 energy(sigma->0) = -383.12846465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8750937E-02 (-0.9206220E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1490565 magnetization
Broyden mixing:
rms(total) = 0.36652E-02 rms(broyden)= 0.36354E-02
rms(prec ) = 0.42020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5258
6.5199 2.9388 2.3347 1.7929 1.2286 1.2286 1.1193 1.1193 0.8325 0.8325
0.8075 0.8075 0.6399 0.3423 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21848.30148102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41836685
PAW double counting = 18947.26570353 -18802.79863237
entropy T*S EENTRO = 0.03838571
eigenvalues EBANDS = -2156.60491686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12431852 eV
energy without entropy = -383.16270423 energy(sigma->0) = -383.13711376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1728713E-02 (-0.7444282E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1490070 magnetization
Broyden mixing:
rms(total) = 0.41033E-02 rms(broyden)= 0.41002E-02
rms(prec ) = 0.46125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
6.7272 3.0286 2.1024 2.1024 1.3018 1.3018 1.1436 1.1436 1.0060 1.0060
0.7763 0.7763 0.7626 0.3423 0.3423 0.6441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21848.62599041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41538362
PAW double counting = 18945.16320768 -18800.69529080
entropy T*S EENTRO = 0.03833947
eigenvalues EBANDS = -2156.27995243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12604723 eV
energy without entropy = -383.16438671 energy(sigma->0) = -383.13882706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2555904E-02 (-0.1389755E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1487855 magnetization
Broyden mixing:
rms(total) = 0.20299E-02 rms(broyden)= 0.20258E-02
rms(prec ) = 0.23739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
7.3577 3.7843 2.3326 2.3326 1.4271 1.4271 1.0828 1.0828 1.0813 0.8516
0.8516 0.8516 0.8516 0.8856 0.3423 0.3423 0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21848.83432721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41164085
PAW double counting = 18945.05463317 -18800.58685748
entropy T*S EENTRO = 0.03847223
eigenvalues EBANDS = -2156.07042034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12860314 eV
energy without entropy = -383.16707537 energy(sigma->0) = -383.14142721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2400222E-02 (-0.1417088E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1487064 magnetization
Broyden mixing:
rms(total) = 0.97166E-03 rms(broyden)= 0.96715E-03
rms(prec ) = 0.11605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
7.7468 4.1322 2.4295 2.4295 1.5105 1.5105 1.1413 1.0966 1.0966 0.9812
0.9812 0.8758 0.8758 0.8108 0.8108 0.3423 0.3423 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21849.08686957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40768423
PAW double counting = 18946.79305189 -18802.32572217
entropy T*S EENTRO = 0.03848295
eigenvalues EBANDS = -2155.81588632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13100336 eV
energy without entropy = -383.16948631 energy(sigma->0) = -383.14383101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9085125E-03 (-0.4966869E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1487549 magnetization
Broyden mixing:
rms(total) = 0.64468E-03 rms(broyden)= 0.64102E-03
rms(prec ) = 0.75499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
8.1616 4.4449 2.5476 2.5476 1.4786 1.4786 1.3148 1.3148 1.1018 1.0501
1.0501 0.8760 0.8760 0.3423 0.3423 0.7911 0.7911 0.7794 0.6393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21849.12985778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40621041
PAW double counting = 18946.29346304 -18801.82589949
entropy T*S EENTRO = 0.03852621
eigenvalues EBANDS = -2155.77260990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13191187 eV
energy without entropy = -383.17043808 energy(sigma->0) = -383.14475394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4260936E-03 (-0.1373647E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1487649 magnetization
Broyden mixing:
rms(total) = 0.61457E-03 rms(broyden)= 0.61426E-03
rms(prec ) = 0.68329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6943
8.3597 4.6948 2.5837 2.5837 1.5736 1.5736 1.4951 1.4951 0.3423 0.3423
0.9406 0.9406 1.0429 1.0429 0.8055 0.8055 0.9073 0.8595 0.8595 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21849.14284781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40562776
PAW double counting = 18945.92711611 -18801.45940543
entropy T*S EENTRO = 0.03852667
eigenvalues EBANDS = -2155.75961090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13233796 eV
energy without entropy = -383.17086463 energy(sigma->0) = -383.14518019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1806366E-03 (-0.7401022E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1487679 magnetization
Broyden mixing:
rms(total) = 0.41723E-03 rms(broyden)= 0.41708E-03
rms(prec ) = 0.47309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
8.5099 5.0343 2.7923 2.5285 1.9127 1.9127 1.2029 1.2029 1.3504 0.3423
0.3423 0.9144 0.9144 1.1013 1.1013 1.0348 1.0348 0.8042 0.8042 0.7901
0.6388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21849.14332822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40543780
PAW double counting = 18946.08633961 -18801.61866435
entropy T*S EENTRO = 0.03852414
eigenvalues EBANDS = -2155.75908322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13251860 eV
energy without entropy = -383.17104274 energy(sigma->0) = -383.14535998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1509446E-03 (-0.7242583E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1487518 magnetization
Broyden mixing:
rms(total) = 0.35784E-03 rms(broyden)= 0.35632E-03
rms(prec ) = 0.40212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
8.6325 5.2701 2.9045 2.5166 1.9221 1.5707 1.5707 0.3423 0.3423 1.1580
1.1580 0.9752 0.9752 1.1758 1.1758 1.0658 1.0658 0.8071 0.8071 0.8834
0.8450 0.6383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21849.15421998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40575928
PAW double counting = 18946.09462242 -18801.62710782
entropy T*S EENTRO = 0.03849159
eigenvalues EBANDS = -2155.74847068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13266955 eV
energy without entropy = -383.17116114 energy(sigma->0) = -383.14550008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4707404E-04 (-0.2639994E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1487351 magnetization
Broyden mixing:
rms(total) = 0.15583E-03 rms(broyden)= 0.15506E-03
rms(prec ) = 0.18501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7155
8.6696 5.4499 3.0981 2.4807 2.0122 1.5491 1.5491 1.2602 1.2602 1.1911
1.1911 0.3423 0.3423 1.1553 1.1553 0.9314 0.9314 0.8136 0.8136 0.6386
0.8867 0.8867 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21849.15677283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40578416
PAW double counting = 18945.79733076 -18801.32988271
entropy T*S EENTRO = 0.03851436
eigenvalues EBANDS = -2155.74594600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13271662 eV
energy without entropy = -383.17123097 energy(sigma->0) = -383.14555474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3221657E-04 (-0.1317582E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1487371 magnetization
Broyden mixing:
rms(total) = 0.13197E-03 rms(broyden)= 0.13166E-03
rms(prec ) = 0.15809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7811
8.7720 5.8117 3.3858 2.6264 2.2501 2.2501 1.6335 1.6335 1.1986 1.1986
0.3423 0.3423 1.2819 1.1145 1.1145 0.9467 0.9467 0.8108 0.8108 0.9703
0.9290 0.9290 0.6385 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21849.15287273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40567298
PAW double counting = 18945.66448499 -18801.19699663
entropy T*S EENTRO = 0.03851987
eigenvalues EBANDS = -2155.74981295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13274884 eV
energy without entropy = -383.17126870 energy(sigma->0) = -383.14558879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4566888E-04 (-0.1951343E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1487442 magnetization
Broyden mixing:
rms(total) = 0.95658E-04 rms(broyden)= 0.94997E-04
rms(prec ) = 0.10794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7778
8.8934 6.0403 3.9527 2.5424 2.5424 1.5324 1.5324 1.5122 1.5122 1.2354
1.2354 0.3423 0.3423 1.1487 1.1487 1.1789 0.9437 0.9437 0.9769 0.9769
0.8113 0.8113 0.6385 0.8257 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21849.15009095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40553705
PAW double counting = 18945.66046471 -18801.19295992
entropy T*S EENTRO = 0.03850889
eigenvalues EBANDS = -2155.75250992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13279450 eV
energy without entropy = -383.17130339 energy(sigma->0) = -383.14563080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8375177E-05 (-0.5291960E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1487442 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15514.61655004
-Hartree energ DENC = -21849.15146259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40563958
PAW double counting = 18945.62304081 -18801.15555305
entropy T*S EENTRO = 0.03851283
eigenvalues EBANDS = -2155.75123609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13280288 eV
energy without entropy = -383.17131571 energy(sigma->0) = -383.14564049
--------------------------------------------------------------------------------------------------------
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 -57.6116 2 -57.5395 3 -57.9377 4 -57.7157 5 -57.4957
6 -58.0452 7 -93.1781 8 -93.4577 9 -93.2809 10 -92.9952
11 -92.9497 12 -93.2320 13 -93.6085 14 -93.3222 15 -93.0516
16 -93.2329 17 -79.4809 18 -79.9128 19 -80.3993 20 -80.1394
21 -79.5395 22 -79.9585 23 -80.5153 24 -80.2978 25 -72.1572
26 -72.3401 27 -72.4829 28 -72.1933 29 -72.7329 30 -72.3709
31 -41.7205 32 -41.6333 33 -43.5341 34 -41.3536 35 -41.2969
36 -41.3839 37 -41.7893 38 -41.9100 39 -41.8101 40 -44.7411
41 -44.5670 42 -40.0389 43 -39.9393 44 -40.0020 45 -39.9950
46 -39.9076 47 -39.9830 48 -43.0545 49 -43.0680 50 -43.1810
51 -43.1956 52 -41.8496 53 -41.7465 54 -43.6200 55 -41.5323
56 -41.4293 57 -41.4303 58 -41.8259 59 -41.8810 60 -41.8145
61 -44.8256 62 -44.7314 63 -40.0807 64 -40.0505 65 -40.1224
66 -40.0983 67 -40.2021 68 -40.1983 69 -43.4347 70 -43.4045
71 -43.0917 72 -43.1071
E-fermi : -5.3316 XC(G=0): -1.0321 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0767 2.00000
2 -24.9066 2.00000
3 -24.5137 2.00000
4 -24.3979 2.00000
5 -24.2716 2.00000
6 -24.2073 2.00000
7 -23.7386 2.00000
8 -23.6846 2.00000
9 -20.9154 2.00000
10 -20.6688 2.00000
11 -20.5358 2.00000
12 -20.4839 2.00000
13 -19.8326 2.00000
14 -19.7174 2.00000
15 -17.4860 2.00000
16 -17.2974 2.00000
17 -16.9398 2.00000
18 -16.7197 2.00000
19 -16.4331 2.00000
20 -16.2622 2.00000
21 -13.7698 2.00000
22 -13.7312 2.00000
23 -13.4800 2.00000
24 -13.3317 2.00000
25 -13.0610 2.00000
26 -12.9600 2.00000
27 -12.5477 2.00000
28 -12.4282 2.00000
29 -12.4018 2.00000
30 -12.3278 2.00000
31 -11.8458 2.00000
32 -11.8115 2.00000
33 -11.7535 2.00000
34 -11.5969 2.00000
35 -11.5086 2.00000
36 -11.4623 2.00000
37 -10.7498 2.00000
38 -10.6516 2.00000
39 -10.4883 2.00000
40 -10.3339 2.00000
41 -10.1285 2.00000
42 -10.0730 2.00000
43 -9.9038 2.00000
44 -9.8609 2.00000
45 -9.8212 2.00000
46 -9.7975 2.00000
47 -9.7572 2.00000
48 -9.6885 2.00000
49 -9.5291 2.00000
50 -9.4918 2.00000
51 -9.4066 2.00000
52 -9.3609 2.00000
53 -9.2138 2.00000
54 -9.1702 2.00000
55 -9.1214 2.00000
56 -9.0687 2.00000
57 -8.8636 2.00000
58 -8.8088 2.00000
59 -8.7718 2.00000
60 -8.6657 2.00000
61 -8.6348 2.00000
62 -8.4512 2.00000
63 -8.3492 2.00000
64 -8.2574 2.00000
65 -8.2382 2.00000
66 -8.1431 2.00000
67 -8.0528 2.00000
68 -7.9889 2.00000
69 -7.8613 2.00000
70 -7.7966 2.00000
71 -7.7555 2.00000
72 -7.5569 2.00000
73 -7.5009 2.00000
74 -7.4185 2.00000
75 -7.3268 2.00000
76 -7.2464 2.00000
77 -7.2132 2.00000
78 -7.1478 2.00000
79 -7.0528 2.00000
80 -7.0153 2.00000
81 -6.8827 2.00000
82 -6.8315 2.00000
83 -6.7361 2.00000
84 -6.5599 2.00000
85 -6.3088 2.00000
86 -6.2473 2.00000
87 -6.0397 2.00001
88 -5.9836 2.00004
89 -5.8995 2.00045
90 -5.5585 2.06806
91 -5.5164 2.03063
92 -5.4664 1.90082
93 -0.9688 -0.00000
94 -0.7054 -0.00000
95 -0.5981 -0.00000
96 -0.4653 -0.00000
97 -0.2947 -0.00000
98 -0.2796 -0.00000
99 -0.1181 -0.00000
100 -0.0340 -0.00000
101 0.0274 0.00000
102 0.1702 0.00000
103 0.2069 0.00000
104 0.2326 0.00000
105 0.2936 0.00000
106 0.3437 0.00000
107 0.4073 0.00000
108 0.4214 0.00000
109 0.4823 0.00000
110 0.5109 0.00000
111 0.5350 0.00000
112 0.5698 0.00000
113 0.6260 0.00000
114 0.6633 0.00000
115 0.7085 0.00000
116 0.7210 0.00000
117 0.7438 0.00000
118 0.7684 0.00000
119 0.8160 0.00000
120 0.8474 0.00000
121 0.8701 0.00000
122 0.8833 0.00000
123 0.9084 0.00000
124 0.9285 0.00000
125 0.9770 0.00000
126 1.0220 0.00000
127 1.0519 0.00000
128 1.0727 0.00000
129 1.0922 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 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.005 8.441 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.017 -0.192 -0.115 0.002 -0.030 -0.018
-3.082 1.332 -0.011 0.154 0.084 -0.001 0.017 0.010
0.017 -0.011 1.593 -0.006 0.003 0.136 0.005 -0.006
-0.192 0.154 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 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 3106.45899 5749.48541 6658.65977 1155.12187 1098.73051 -995.76850
Hartree 5167.97776 7773.48405 8907.67686 940.00025 934.62646 -949.02943
E(xc) -724.23628 -723.68026 -724.35014 0.57622 0.38334 0.02296
Local -10255.45165-15484.98165-17571.26693 -2052.96711 -2019.88571 1957.07240
n-local -63.54741 -63.69553 -66.10394 0.40303 0.71692 0.92984
augment 10.07190 9.29755 11.90778 -2.13478 -0.59966 -0.48957
Kinetic 2735.55130 2718.38494 2759.25363 -42.53926 -13.86283 -12.47950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4126474 -8.9427445 -11.4602249 -1.5397881 0.1090238 0.2582139
in kB -1.8536564 -1.5919847 -2.0401458 -0.2741126 0.0194084 0.0459672
external PRESSURE = -1.8285957 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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0.154E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.318E+01 0.810E+00 0.763E+01 -.334E-04 0.184E-04 -.176E-04
-.582E+02 0.212E+02 -.400E+02 0.595E+02 -.225E+02 0.425E+02 -.136E+01 0.126E+01 -.249E+01 -.373E-04 -.112E-04 -.116E-04
-.707E+02 0.165E+01 0.335E+02 0.726E+02 -.167E+01 -.359E+02 -.197E+01 0.253E-01 0.236E+01 -.376E-04 0.722E-05 0.189E-04
0.110E+02 -.524E+02 -.266E+02 -.127E+02 0.550E+02 0.268E+02 0.167E+01 -.256E+01 -.278E+00 -.551E-04 -.231E-04 -.276E-04
0.302E+00 0.133E+02 -.525E+02 -.133E+01 -.154E+02 0.545E+02 0.101E+01 0.219E+01 -.196E+01 -.593E-04 -.249E-04 -.194E-04
0.251E+02 -.371E+02 0.143E+01 -.281E+02 0.371E+02 -.119E+01 0.298E+01 0.928E-02 -.260E+00 -.100E-04 -.322E-05 0.711E-06
-.230E+02 -.653E+02 0.565E+00 0.240E+02 0.681E+02 -.276E-01 -.102E+01 -.285E+01 -.570E+00 -.346E-04 -.271E-04 -.847E-05
0.180E+02 0.321E+02 0.662E+02 -.215E+02 -.376E+02 -.694E+02 0.351E+01 0.542E+01 0.319E+01 -.230E-04 0.154E-04 0.981E-05
-.901E+02 -.252E+02 0.532E+02 0.969E+02 0.258E+02 -.558E+02 -.670E+01 -.556E+00 0.259E+01 -.537E-04 -.475E-05 0.193E-04
-.790E+02 0.413E+02 -.382E+02 0.835E+02 -.465E+02 0.402E+02 -.449E+01 0.521E+01 -.202E+01 0.920E-05 -.782E-04 -.891E-05
-.677E+02 -.731E+02 0.135E+02 0.713E+02 0.787E+02 -.163E+02 -.356E+01 -.556E+01 0.276E+01 -.528E-05 0.278E-04 -.577E-04
-----------------------------------------------------------------------------------------------
-.434E+02 0.225E+02 0.920E+02 -.483E-12 0.128E-12 -.782E-13 0.434E+02 -.225E+02 -.920E+02 -.140E-03 -.926E-03 -.954E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80939 10.62003 6.34843 0.015969 -0.001647 0.000784
11.18731 8.44066 8.54519 0.006216 -0.005452 0.003904
13.93832 10.31091 6.19155 -0.419558 0.534266 0.030323
17.44947 7.03315 4.62955 0.007737 0.014425 0.000003
15.52875 7.87815 6.93363 0.264306 -0.361209 -0.122793
15.14387 5.03933 4.00631 0.003226 0.007406 -0.001416
10.23824 9.95997 8.01428 -0.040618 -0.005630 0.013197
12.46660 11.46247 6.28561 -0.031162 0.108013 -0.039822
7.08075 9.63247 8.35437 -0.021481 -0.027355 0.010337
5.41017 7.97098 10.20351 0.003856 0.017311 -0.014417
6.95941 6.65784 7.86682 -0.005440 0.007295 -0.016519
17.30610 7.70440 6.38435 -0.069751 -0.122173 0.077995
16.97094 5.25141 4.36091 0.000325 -0.003616 -0.000619
19.29751 10.10218 6.88944 0.022774 -0.035094 0.023190
19.02029 12.27484 8.95018 0.216501 0.083153 0.120521
18.11610 12.79693 6.10353 -0.004506 0.003795 0.248816
10.33547 11.16542 9.14325 0.005819 -0.001092 -0.005205
8.65069 9.52022 7.89524 0.029588 0.010740 -0.002659
12.51456 12.35079 7.71210 0.002388 -0.018507 0.004401
12.47622 12.48015 4.96883 -0.028137 0.015308 -0.020863
18.16501 6.72307 7.40465 0.056520 -0.000053 -0.006548
17.98563 9.20531 6.45963 0.014407 0.058946 -0.016508
17.42937 4.47879 5.77498 -0.015936 0.004438 -0.006900
17.86247 4.51149 3.16259 -0.009024 0.003067 0.002582
6.49126 8.05807 8.82586 0.003212 0.001124 0.001066
6.99596 6.90516 6.16258 0.002273 0.002931 0.000375
3.98498 8.93767 10.09581 0.000011 0.005027 0.007370
18.83260 11.72384 7.29542 -0.082081 -0.002778 -0.170185
18.44581 12.41603 4.45960 0.031443 -0.046276 -0.048902
20.61072 12.67105 9.49244 -0.088743 -0.019496 -0.002077
10.79593 9.81137 5.59792 -0.002247 -0.002501 -0.000478
10.06141 11.36347 6.01845 0.003873 -0.005507 0.001463
11.04908 11.80808 8.94741 0.001939 0.004168 0.000127
11.08768 7.62071 7.81771 -0.001843 -0.002071 0.002078
10.80707 8.07953 9.51274 0.001015 -0.002300 0.000045
12.25867 8.66021 8.66959 0.002973 -0.003618 0.001761
14.89216 10.86333 6.17992 -0.012348 -0.009159 0.024788
13.89588 9.69865 5.27692 -0.094719 0.092468 -0.012692
13.96742 9.62756 7.05290 -0.269098 0.425277 -0.076767
13.27229 12.93690 7.86639 -0.000001 0.006139 -0.004978
13.32651 12.65634 4.53730 -0.000202 0.009913 0.010528
6.90710 10.54537 9.52458 0.003378 0.002367 -0.002538
6.31501 10.16335 7.18891 0.002763 0.004027 -0.004341
5.02342 6.53705 10.32552 0.002682 -0.003677 0.003479
6.10124 8.45774 11.43204 0.002491 0.003162 0.003098
8.33717 6.22406 8.24047 0.000384 -0.002219 -0.002741
5.96538 5.58948 8.17094 0.000980 -0.000326 0.002281
7.78895 7.38519 5.74349 -0.001725 -0.000022 0.001136
6.14170 7.11847 5.65248 -0.000437 0.001889 0.002567
3.97904 9.88939 10.45253 0.004085 0.002355 -0.000532
3.30477 8.81897 9.34935 0.001180 -0.001975 0.000058
16.86700 7.66851 3.94040 0.000715 -0.000149 -0.008821
18.50929 7.13606 4.33570 0.000105 -0.000346 -0.002225
18.11843 5.78027 7.14241 0.000452 0.008039 0.001134
14.95556 8.53738 6.26557 0.513642 -0.642696 0.130891
15.49208 8.30811 7.94654 0.019363 -0.013327 0.000051
15.02493 6.90029 6.96953 0.039388 -0.061973 0.020718
14.86377 3.97727 3.93647 0.004137 -0.001257 0.003026
14.86696 5.52298 3.05567 -0.001616 -0.006324 0.002735
14.53120 5.49791 4.79723 0.003576 -0.007870 0.005291
17.50909 3.51186 5.74129 0.007352 0.000188 -0.000931
17.46620 4.43126 2.28178 0.000010 -0.000360 -0.004228
19.95768 9.52593 8.09908 -0.002724 0.005757 -0.009531
20.24948 10.09364 5.73975 -0.007406 0.008107 -0.005634
18.20191 13.51997 9.05215 -0.023547 -0.005791 -0.016759
18.53628 11.21652 9.88056 -0.019638 -0.011326 -0.024112
16.62401 12.77863 6.22600 -0.011140 -0.000004 -0.022014
18.62396 14.17243 6.38385 -0.005301 -0.004371 -0.033063
17.95814 11.64111 4.01687 -0.017542 -0.012709 -0.031638
19.39627 12.48225 4.10246 0.019963 0.003134 -0.020272
21.25177 11.92798 9.76328 -0.019958 0.022000 -0.013922
21.11912 13.45412 9.08650 -0.015087 -0.023982 0.011527
-----------------------------------------------------------------------------------
total drift: -0.006214 0.011672 -0.006861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1328028798 eV
energy without entropy= -383.1713157120 energy(sigma->0) = -383.14564049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.675 1.508 0.018 2.200
4 0.672 1.491 0.013 2.176
5 0.674 1.511 0.017 2.202
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.960
8 0.673 0.961 0.317 1.950
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.245 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.215
23 1.242 2.951 0.010 4.203
24 1.245 2.944 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 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
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 0.164
39 0.162 0.002 0.000 0.164
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 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
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 0.151 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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
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): 298.378
User time (sec): 293.804
System time (sec): 4.574
Elapsed time (sec): 298.447
Maximum memory used (kb): 2894688.
Average memory used (kb): N/A
Minor page faults: 241417
Major page faults: 0
Voluntary context switches: 3209