iterations/neb0_image09_iter60_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 10:35:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.226 0.525 0.348- 31 1.10 32 1.11 8 1.81 7 1.85
2 0.282 0.393 0.302- 34 1.10 35 1.10 36 1.11 7 1.88
3 0.152 0.453 0.250- 37 1.10 39 1.10 38 1.10 8 1.86
4 0.668 0.645 0.464- 52 1.12 53 1.30 12 2.00 13 2.01
5 0.587 0.572 0.562- 57 1.25 56 1.29 12 2.02
6 0.586 0.773 0.461- 59 1.11 60 1.12 58 1.13 13 2.02
7 0.278 0.487 0.306- 17 1.66 18 1.71 1 1.85 2 1.88
8 0.181 0.534 0.268- 20 1.66 19 1.68 1 1.81 3 1.86
9 0.362 0.526 0.382- 43 1.57 18 1.66 25 1.72
10 0.433 0.458 0.312- 25 1.83 27 1.98
11 0.384 0.414 0.501- 47 1.47 46 1.51 26 1.73 25 1.75
12 0.620 0.578 0.445- 22 1.62 21 1.78 4 2.00 5 2.02
13 0.643 0.730 0.417- 23 1.70 24 1.80 4 2.01 6 2.02
14 0.628 0.425 0.412- 64 1.50 63 1.50 22 1.69 28 1.78
15 0.557 0.326 0.343- 66 1.48 65 1.53 30 1.75 28 1.82
16 0.555 0.367 0.540- 68 1.50 67 1.53 29 1.73 28 1.78
17 0.294 0.515 0.208- 33 0.98 7 1.66
18 0.307 0.519 0.395- 9 1.66 7 1.71
19 0.207 0.562 0.176- 40 0.96 8 1.68
20 0.146 0.594 0.298- 41 0.96 8 1.66
21 0.577 0.600 0.369- 54 0.98 12 1.78
22 0.642 0.504 0.442- 12 1.62 14 1.69
23 0.629 0.723 0.308- 61 0.98 13 1.70
24 0.679 0.802 0.418- 62 1.01 13 1.80
25 0.389 0.451 0.396- 9 1.72 11 1.75 10 1.83
26 0.360 0.454 0.591- 49 1.00 48 1.01 11 1.73
27 0.421 0.538 0.240- 10 1.98
28 0.578 0.379 0.432- 14 1.78 16 1.78 15 1.82
29 0.592 0.384 0.625- 70 1.00 69 1.03 16 1.73
30 0.590 0.261 0.302- 72 1.02 71 1.02 15 1.75
31 0.218 0.496 0.408- 1 1.10
32 0.239 0.573 0.371- 1 1.11
33 0.271 0.541 0.177- 17 0.98
34 0.276 0.370 0.368- 2 1.10
35 0.314 0.375 0.276- 2 1.10
36 0.255 0.376 0.257- 2 1.11
37 0.125 0.459 0.201- 3 1.10
38 0.136 0.436 0.313- 3 1.10
39 0.174 0.412 0.228- 3 1.10
40 0.188 0.583 0.132- 19 0.96
41 0.119 0.578 0.325- 20 0.96
42 0.366 0.552 0.273-
43 0.377 0.586 0.441- 9 1.57
44 0.482 0.477 0.371-
45 0.437 0.381 0.252-
46 0.352 0.355 0.491- 11 1.51
47 0.425 0.388 0.543- 11 1.47
48 0.329 0.474 0.590- 26 1.01
49 0.374 0.485 0.636- 26 1.00
50 0.436 0.587 0.290-
51 0.351 0.628 0.262-
52 0.665 0.658 0.536- 4 1.12
53 0.708 0.668 0.479- 4 1.30
54 0.586 0.620 0.312- 21 0.98
55 0.607 0.628 0.605-
56 0.584 0.527 0.624- 5 1.29
57 0.548 0.567 0.533- 5 1.25
58 0.582 0.824 0.431- 6 1.13
59 0.584 0.783 0.534- 6 1.11
60 0.552 0.750 0.445- 6 1.12
61 0.630 0.757 0.260- 23 0.98
62 0.680 0.820 0.481- 24 1.01
63 0.633 0.414 0.314- 14 1.50
64 0.665 0.391 0.464- 14 1.50
65 0.515 0.291 0.375- 15 1.53
66 0.548 0.367 0.263- 15 1.48
67 0.519 0.419 0.564- 16 1.53
68 0.535 0.298 0.548- 16 1.50
69 0.594 0.433 0.643- 29 1.03
70 0.620 0.359 0.642- 29 1.00
71 0.615 0.272 0.257- 30 1.02
72 0.600 0.221 0.340- 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)
0.225924020 0.524531850 0.347914040
0.281703170 0.393069540 0.302259540
0.151689930 0.452843960 0.250332900
0.668411230 0.644775240 0.464147130
0.587033210 0.571761980 0.562160300
0.585528620 0.772788760 0.460877660
0.278110260 0.486821310 0.306475880
0.181299880 0.533545860 0.267949540
0.361536080 0.525567280 0.381973060
0.433332340 0.457511650 0.312371100
0.383951280 0.413730610 0.500984810
0.619982690 0.577950690 0.444710970
0.642720950 0.730370850 0.416929210
0.628330320 0.424687640 0.412364380
0.557052440 0.325978520 0.343416010
0.554821230 0.367415850 0.540174800
0.294414660 0.515212180 0.207633550
0.306641750 0.518837640 0.395088900
0.207193760 0.561683100 0.176243550
0.146117350 0.593626110 0.298126730
0.576981310 0.599910170 0.368613830
0.641918670 0.503728450 0.441740890
0.628865130 0.723335520 0.307508280
0.679002170 0.802201180 0.418372560
0.389162430 0.450752740 0.395730910
0.360093490 0.454178490 0.590935720
0.420919920 0.537709680 0.239559070
0.578492650 0.378969710 0.432455940
0.592423300 0.383648810 0.624684660
0.590433700 0.261195290 0.302380680
0.217817220 0.495573140 0.408159290
0.238502900 0.573491720 0.371408160
0.270974670 0.540867450 0.176933710
0.276468020 0.370421860 0.368395950
0.313818950 0.374958480 0.275710430
0.255223120 0.375581000 0.256613580
0.125243180 0.459118670 0.200694290
0.136298000 0.436405250 0.313253740
0.173819040 0.412379790 0.227755590
0.188449070 0.582747880 0.132148020
0.118803130 0.578355900 0.325088410
0.366191130 0.551573430 0.272772860
0.376929020 0.586339330 0.441015480
0.481645700 0.477014900 0.371365520
0.437316690 0.380522900 0.252199930
0.352442380 0.355263380 0.490679290
0.424708660 0.387620070 0.542882370
0.329171070 0.474451400 0.590047510
0.374239500 0.485052730 0.635506290
0.436036260 0.586582080 0.289668050
0.351171860 0.627919310 0.261616110
0.664666990 0.658430830 0.536064430
0.708147310 0.667824610 0.479404290
0.585613790 0.619680950 0.311515890
0.606515590 0.627686230 0.605465980
0.583731920 0.527136830 0.624159200
0.547997570 0.566785130 0.533417040
0.581664710 0.824377510 0.431370670
0.583880760 0.782592310 0.533877280
0.552229150 0.750495270 0.444701320
0.630242790 0.756691030 0.259573940
0.679684940 0.820191190 0.481219350
0.632938090 0.413560370 0.313737760
0.664576960 0.391271830 0.464488910
0.514863290 0.290512400 0.374822190
0.547843910 0.366949020 0.263082160
0.519087920 0.418581350 0.564164450
0.535490570 0.298343890 0.548276480
0.594078960 0.433462870 0.642912590
0.620307100 0.359392480 0.642255390
0.615045570 0.271715630 0.257287730
0.599712570 0.221040160 0.339979660
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)
0.22592402 0.52453185 0.34791404
0.28170317 0.39306954 0.30225954
0.15168993 0.45284396 0.25033290
0.66841123 0.64477524 0.46414713
0.58703321 0.57176198 0.56216030
0.58552862 0.77278876 0.46087766
0.27811026 0.48682131 0.30647588
0.18129988 0.53354586 0.26794954
0.36153608 0.52556728 0.38197306
0.43333234 0.45751165 0.31237110
0.38395128 0.41373061 0.50098481
0.61998269 0.57795069 0.44471097
0.64272095 0.73037085 0.41692921
0.62833032 0.42468764 0.41236438
0.55705244 0.32597852 0.34341601
0.55482123 0.36741585 0.54017480
0.29441466 0.51521218 0.20763355
0.30664175 0.51883764 0.39508890
0.20719376 0.56168310 0.17624355
0.14611735 0.59362611 0.29812673
0.57698131 0.59991017 0.36861383
0.64191867 0.50372845 0.44174089
0.62886513 0.72333552 0.30750828
0.67900217 0.80220118 0.41837256
0.38916243 0.45075274 0.39573091
0.36009349 0.45417849 0.59093572
0.42091992 0.53770968 0.23955907
0.57849265 0.37896971 0.43245594
0.59242330 0.38364881 0.62468466
0.59043370 0.26119529 0.30238068
0.21781722 0.49557314 0.40815929
0.23850290 0.57349172 0.37140816
0.27097467 0.54086745 0.17693371
0.27646802 0.37042186 0.36839595
0.31381895 0.37495848 0.27571043
0.25522312 0.37558100 0.25661358
0.12524318 0.45911867 0.20069429
0.13629800 0.43640525 0.31325374
0.17381904 0.41237979 0.22775559
0.18844907 0.58274788 0.13214802
0.11880313 0.57835590 0.32508841
0.36619113 0.55157343 0.27277286
0.37692902 0.58633933 0.44101548
0.48164570 0.47701490 0.37136552
0.43731669 0.38052290 0.25219993
0.35244238 0.35526338 0.49067929
0.42470866 0.38762007 0.54288237
0.32917107 0.47445140 0.59004751
0.37423950 0.48505273 0.63550629
0.43603626 0.58658208 0.28966805
0.35117186 0.62791931 0.26161611
0.66466699 0.65843083 0.53606443
0.70814731 0.66782461 0.47940429
0.58561379 0.61968095 0.31151589
0.60651559 0.62768623 0.60546598
0.58373192 0.52713683 0.62415920
0.54799757 0.56678513 0.53341704
0.58166471 0.82437751 0.43137067
0.58388076 0.78259231 0.53387728
0.55222915 0.75049527 0.44470132
0.63024279 0.75669103 0.25957394
0.67968494 0.82019119 0.48121935
0.63293809 0.41356037 0.31373776
0.66457696 0.39127183 0.46448891
0.51486329 0.29051240 0.37482219
0.54784391 0.36694902 0.26308216
0.51908792 0.41858135 0.56416445
0.53549057 0.29834389 0.54827648
0.59407896 0.43346287 0.64291259
0.62030710 0.35939248 0.64225539
0.61504557 0.27171563 0.25728773
0.59971257 0.22104016 0.33997966
position of ions in cartesian coordinates (Angst):
6.77772060 10.49063700 5.21871060
8.45109510 7.86139080 4.53389310
4.55069790 9.05687920 3.75499350
20.05233690 12.89550480 6.96220695
17.61099630 11.43523960 8.43240450
17.56585860 15.45577520 6.91316490
8.34330780 9.73642620 4.59713820
5.43899640 10.67091720 4.01924310
10.84608240 10.51134560 5.72959590
12.99997020 9.15023300 4.68556650
11.51853840 8.27461220 7.51477215
18.59948070 11.55901380 6.67066455
19.28162850 14.60741700 6.25393815
18.84990960 8.49375280 6.18546570
16.71157320 6.51957040 5.15124015
16.64463690 7.34831700 8.10262200
8.83243980 10.30424360 3.11450325
9.19925250 10.37675280 5.92633350
6.21581280 11.23366200 2.64365325
4.38352050 11.87252220 4.47190095
17.30943930 11.99820340 5.52920745
19.25756010 10.07456900 6.62611335
18.86595390 14.46671040 4.61262420
20.37006510 16.04402360 6.27558840
11.67487290 9.01505480 5.93596365
10.80280470 9.08356980 8.86403580
12.62759760 10.75419360 3.59338605
17.35477950 7.57939420 6.48683910
17.77269900 7.67297620 9.37026990
17.71301100 5.22390580 4.53571020
6.53451660 9.91146280 6.12238935
7.15508700 11.46983440 5.57112240
8.12924010 10.81734900 2.65400565
8.29404060 7.40843720 5.52593925
9.41456850 7.49916960 4.13565645
7.65669360 7.51162000 3.84920370
3.75729540 9.18237340 3.01041435
4.08894000 8.72810500 4.69880610
5.21457120 8.24759580 3.41633385
5.65347210 11.65495760 1.98222030
3.56409390 11.56711800 4.87632615
10.98573390 11.03146860 4.09159290
11.30787060 11.72678660 6.61523220
14.44937100 9.54029800 5.57048280
13.11950070 7.61045800 3.78299895
10.57327140 7.10526760 7.36018935
12.74125980 7.75240140 8.14323555
9.87513210 9.48902800 8.85071265
11.22718500 9.70105460 9.53259435
13.08108780 11.73164160 4.34502075
10.53515580 12.55838620 3.92424165
19.94000970 13.16861660 8.04096645
21.24441930 13.35649220 7.19106435
17.56841370 12.39361900 4.67273835
18.19546770 12.55372460 9.08198970
17.51195760 10.54273660 9.36238800
16.43992710 11.33570260 8.00125560
17.44994130 16.48755020 6.47056005
17.51642280 15.65184620 8.00815920
16.56687450 15.00990540 6.67051980
18.90728370 15.13382060 3.89360910
20.39054820 16.40382380 7.21829025
18.98814270 8.27120740 4.70606640
19.93730880 7.82543660 6.96733365
15.44589870 5.81024800 5.62233285
16.43531730 7.33898040 3.94623240
15.57263760 8.37162700 8.46246675
16.06471710 5.96687780 8.22414720
17.82236880 8.66925740 9.64368885
18.60921300 7.18784960 9.63383085
18.45136710 5.43431260 3.85931595
17.99137710 4.42080320 5.09969490
--------------------------------------------------------------------------------------------------------
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 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2397
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1400367E+04 (-0.4380365E+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 = 14536.45239913
-Hartree energ DENC = -20135.41068797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.16407969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05262359
eigenvalues EBANDS = -1065.63607016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1400.36704928 eV
energy without entropy = 1400.41967287 energy(sigma->0) = 1400.38459048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1182178E+04 (-0.1106583E+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 = 14536.45239913
-Hartree energ DENC = -20135.41068797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.16407969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05296653
eigenvalues EBANDS = -2247.91942843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 218.18928114 eV
energy without entropy = 218.13631461 energy(sigma->0) = 218.17162563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5575343E+03 (-0.5518004E+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 = 14536.45239913
-Hartree energ DENC = -20135.41068797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.16407969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2805.41234835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.34500951 eV
energy without entropy = -339.35660532 energy(sigma->0) = -339.34887478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7346299E+02 (-0.7291101E+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 = 14536.45239913
-Hartree energ DENC = -20135.41068797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.16407969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2878.87534061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80800176 eV
energy without entropy = -412.81959757 energy(sigma->0) = -412.81186703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2006086E+01 (-0.2000887E+01)
number of electron 183.9999945 magnetization
augmentation part 8.0363310 magnetization
Broyden mixing:
rms(total) = 0.40170E+01 rms(broyden)= 0.40145E+01
rms(prec ) = 0.41783E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20135.41068797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 419.16407969
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2880.88142628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81408743 eV
energy without entropy = -414.82568324 energy(sigma->0) = -414.81795270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4015161E+02 (-0.1657581E+02)
number of electron 183.9999954 magnetization
augmentation part 5.9155438 magnetization
Broyden mixing:
rms(total) = 0.21332E+01 rms(broyden)= 0.21315E+01
rms(prec ) = 0.21861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20540.70048695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.10866890
PAW double counting = 9551.41988645 -9405.32863290
entropy T*S EENTRO = 0.01215577
eigenvalues EBANDS = -2454.86816970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66247371 eV
energy without entropy = -374.67462948 energy(sigma->0) = -374.66652563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2543852E+01 (-0.4252802E+01)
number of electron 183.9999956 magnetization
augmentation part 5.9409207 magnetization
Broyden mixing:
rms(total) = 0.12641E+01 rms(broyden)= 0.12627E+01
rms(prec ) = 0.13167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
1.2308 0.7474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20618.03482621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.97628276
PAW double counting = 12968.40027762 -12822.42031470
entropy T*S EENTRO = 0.01711175
eigenvalues EBANDS = -2379.75125779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.11862185 eV
energy without entropy = -372.13573360 energy(sigma->0) = -372.12432577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1993877E+01 (-0.1721080E+01)
number of electron 183.9999954 magnetization
augmentation part 5.7742660 magnetization
Broyden mixing:
rms(total) = 0.80891E+00 rms(broyden)= 0.80757E+00
rms(prec ) = 0.84391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
1.5842 1.2365 0.5166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20689.77600662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 451.72165929
PAW double counting = 14752.36653500 -14606.63092089
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -2309.51171226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.12474485 eV
energy without entropy = -370.13634075 energy(sigma->0) = -370.12861015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1048893E+01 (-0.5400901E+00)
number of electron 183.9999954 magnetization
augmentation part 5.8867783 magnetization
Broyden mixing:
rms(total) = 0.25557E+00 rms(broyden)= 0.25444E+00
rms(prec ) = 0.27477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.2223 1.0608 1.0608 0.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20741.05697422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.58390467
PAW double counting = 16059.98811246 -15914.29469338
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2260.00190169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.07585161 eV
energy without entropy = -369.08744742 energy(sigma->0) = -369.07971688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2148275E+00 (-0.8264368E-01)
number of electron 183.9999955 magnetization
augmentation part 5.8470160 magnetization
Broyden mixing:
rms(total) = 0.95890E-01 rms(broyden)= 0.95769E-01
rms(prec ) = 0.11083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
2.2393 1.2221 0.9839 0.9839 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20790.84017396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.79976093
PAW double counting = 16736.59459204 -16590.99957033
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2212.12133330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.86102407 eV
energy without entropy = -368.87261988 energy(sigma->0) = -368.86488934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3573629E-01 (-0.7183708E-02)
number of electron 183.9999955 magnetization
augmentation part 5.8414018 magnetization
Broyden mixing:
rms(total) = 0.63427E-01 rms(broyden)= 0.63408E-01
rms(prec ) = 0.76836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
2.1359 2.1359 1.0618 1.0618 0.8388 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20807.54919816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22193118
PAW double counting = 16743.84678587 -16598.21370984
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2195.83679735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.82528777 eV
energy without entropy = -368.83688358 energy(sigma->0) = -368.82915304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2320463E-01 (-0.1877384E-02)
number of electron 183.9999955 magnetization
augmentation part 5.8414064 magnetization
Broyden mixing:
rms(total) = 0.29015E-01 rms(broyden)= 0.28999E-01
rms(prec ) = 0.42746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.4859 2.4859 0.4873 1.0459 1.0459 1.0182 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20827.18332259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54244099
PAW double counting = 16678.77181090 -16533.07840760
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2176.56030537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.80208314 eV
energy without entropy = -368.81367895 energy(sigma->0) = -368.80594841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6342291E-02 (-0.1510692E-02)
number of electron 183.9999955 magnetization
augmentation part 5.8409332 magnetization
Broyden mixing:
rms(total) = 0.18316E-01 rms(broyden)= 0.18296E-01
rms(prec ) = 0.28745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
2.6241 2.6241 0.4871 1.2557 1.2557 1.0369 1.0369 0.8063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20844.12320206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.83717998
PAW double counting = 16656.78452111 -16511.06606123
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2159.93387917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.79574085 eV
energy without entropy = -368.80733666 energy(sigma->0) = -368.79960612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1013423E-01 (-0.1245606E-02)
number of electron 183.9999955 magnetization
augmentation part 5.8361815 magnetization
Broyden mixing:
rms(total) = 0.15969E-01 rms(broyden)= 0.15943E-01
rms(prec ) = 0.22079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4249
2.7510 2.7510 0.4871 1.4359 1.4359 1.0389 1.0389 1.0653 0.8206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20857.44845659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.98093341
PAW double counting = 16634.96033770 -16489.22905980
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2146.77533034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.80587508 eV
energy without entropy = -368.81747089 energy(sigma->0) = -368.80974035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1114735E-01 (-0.8593907E-03)
number of electron 183.9999955 magnetization
augmentation part 5.8394265 magnetization
Broyden mixing:
rms(total) = 0.12701E-01 rms(broyden)= 0.12662E-01
rms(prec ) = 0.16370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
3.8027 2.6194 2.2321 0.4870 1.1313 1.1313 1.0724 1.0724 0.9610 0.7929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20866.83487325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.05864355
PAW double counting = 16623.64414827 -16477.90005485
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2137.49058669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.81702243 eV
energy without entropy = -368.82861824 energy(sigma->0) = -368.82088770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9787052E-02 (-0.6171179E-03)
number of electron 183.9999955 magnetization
augmentation part 5.8368791 magnetization
Broyden mixing:
rms(total) = 0.75744E-02 rms(broyden)= 0.75392E-02
rms(prec ) = 0.95359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
5.2267 2.5863 2.2660 0.4870 1.1009 1.1009 1.2053 1.0734 1.0734 0.9779
0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20875.50905739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13419116
PAW double counting = 16621.71852603 -16475.97007637
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2128.90609345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.82680948 eV
energy without entropy = -368.83840529 energy(sigma->0) = -368.83067475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5255963E-02 (-0.2099761E-03)
number of electron 183.9999955 magnetization
augmentation part 5.8377350 magnetization
Broyden mixing:
rms(total) = 0.46263E-02 rms(broyden)= 0.46118E-02
rms(prec ) = 0.59011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6190
5.4992 2.4789 2.4789 1.4819 0.4870 1.0994 1.0994 1.1203 1.1203 0.9556
0.8819 0.7254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20879.15339188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.15457020
PAW double counting = 16618.81356908 -16473.06156948
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2125.29094390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.83206544 eV
energy without entropy = -368.84366125 energy(sigma->0) = -368.83593071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8162319E-02 (-0.7607136E-04)
number of electron 183.9999955 magnetization
augmentation part 5.8370174 magnetization
Broyden mixing:
rms(total) = 0.27438E-02 rms(broyden)= 0.27407E-02
rms(prec ) = 0.36014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7303
6.4787 2.9713 2.4880 2.0374 0.4870 1.0194 1.0194 1.1559 1.1559 1.0061
1.0061 0.9001 0.7686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20880.75796588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.15324282
PAW double counting = 16627.03385762 -16481.28254198
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2123.69252088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.84022776 eV
energy without entropy = -368.85182357 energy(sigma->0) = -368.84409303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5295022E-02 (-0.2942284E-04)
number of electron 183.9999955 magnetization
augmentation part 5.8369545 magnetization
Broyden mixing:
rms(total) = 0.15571E-02 rms(broyden)= 0.15566E-02
rms(prec ) = 0.20897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7872
7.2083 3.3439 2.3877 2.2892 0.4870 1.0446 1.0446 1.2530 1.2530 1.0084
1.0084 0.9664 0.9664 0.7603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20881.93771871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.14770337
PAW double counting = 16630.57962451 -16484.82808164
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.51275085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.84552278 eV
energy without entropy = -368.85711859 energy(sigma->0) = -368.84938805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2904108E-02 (-0.1981653E-04)
number of electron 183.9999955 magnetization
augmentation part 5.8369768 magnetization
Broyden mixing:
rms(total) = 0.14885E-02 rms(broyden)= 0.14858E-02
rms(prec ) = 0.17927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7904
7.5245 3.7510 2.3424 2.3424 1.3300 1.3300 0.4870 1.0048 1.0048 1.1769
1.0299 1.0299 0.8708 0.8708 0.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.25873216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13991470
PAW double counting = 16630.32092087 -16484.56898837
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.18724247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.84842689 eV
energy without entropy = -368.86002270 energy(sigma->0) = -368.85229216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1408906E-02 (-0.6915091E-05)
number of electron 183.9999955 magnetization
augmentation part 5.8371530 magnetization
Broyden mixing:
rms(total) = 0.79193E-03 rms(broyden)= 0.79037E-03
rms(prec ) = 0.99801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
7.8047 4.1021 2.4871 2.4871 1.8064 1.0480 1.0480 0.4870 1.1514 1.1514
1.0287 1.0287 0.7616 0.9386 0.9386 0.9678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.34658428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13589132
PAW double counting = 16630.23554840 -16484.48356021
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.09683156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.84983580 eV
energy without entropy = -368.86143161 energy(sigma->0) = -368.85370107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9892093E-03 (-0.5631198E-05)
number of electron 183.9999955 magnetization
augmentation part 5.8370331 magnetization
Broyden mixing:
rms(total) = 0.69338E-03 rms(broyden)= 0.69265E-03
rms(prec ) = 0.82339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
7.9707 4.8373 2.5519 2.5519 1.8947 0.4870 1.0217 1.0217 1.1405 1.1405
1.2098 1.2098 1.0270 1.0270 0.9186 0.9186 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.41146937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13444903
PAW double counting = 16629.38889668 -16483.63693863
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.03146326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85082501 eV
energy without entropy = -368.86242082 energy(sigma->0) = -368.85469028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4235121E-03 (-0.1949489E-05)
number of electron 183.9999955 magnetization
augmentation part 5.8370289 magnetization
Broyden mixing:
rms(total) = 0.41050E-03 rms(broyden)= 0.40900E-03
rms(prec ) = 0.48832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8827
8.2237 5.1947 2.8118 2.6219 2.0153 0.4870 1.0522 1.0522 1.3968 1.2046
1.2046 1.0728 1.0728 0.9782 0.9782 0.8908 0.8784 0.7537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.45573221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13438922
PAW double counting = 16629.30268869 -16483.55105403
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.98724072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85124852 eV
energy without entropy = -368.86284433 energy(sigma->0) = -368.85511379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2191809E-03 (-0.1010754E-05)
number of electron 183.9999955 magnetization
augmentation part 5.8369726 magnetization
Broyden mixing:
rms(total) = 0.29407E-03 rms(broyden)= 0.29391E-03
rms(prec ) = 0.34252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
8.2974 5.3928 2.8866 2.6175 1.9922 1.5051 1.0887 1.0887 1.0741 1.0741
1.2373 1.2373 0.4870 1.0103 1.0103 0.9686 0.8741 0.8741 0.7562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.48062076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13441510
PAW double counting = 16628.88916437 -16483.13746373
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.96266322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85146770 eV
energy without entropy = -368.86306351 energy(sigma->0) = -368.85533297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7988374E-04 (-0.3715195E-06)
number of electron 183.9999955 magnetization
augmentation part 5.8370310 magnetization
Broyden mixing:
rms(total) = 0.19981E-03 rms(broyden)= 0.19969E-03
rms(prec ) = 0.24034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8891
8.5116 5.6045 3.0759 2.5465 2.1463 1.7576 0.4870 1.0906 1.0906 1.1329
1.1329 1.2763 1.2763 1.1409 0.9977 0.9977 0.7540 0.9777 0.9207 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.47522111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13376866
PAW double counting = 16628.86974174 -16483.11784194
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.96769546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85154758 eV
energy without entropy = -368.86314339 energy(sigma->0) = -368.85541285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8206114E-04 (-0.4160701E-06)
number of electron 183.9999955 magnetization
augmentation part 5.8370668 magnetization
Broyden mixing:
rms(total) = 0.24054E-03 rms(broyden)= 0.24040E-03
rms(prec ) = 0.25916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8804
8.6426 5.7952 3.3859 2.4457 2.4457 1.7580 1.0740 1.0740 0.4870 1.0461
1.0461 1.3009 1.3009 1.1094 1.1094 1.0282 1.0282 0.9095 0.9095 0.7544
0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.48614795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13376470
PAW double counting = 16628.97271388 -16483.22073519
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.95692562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85162964 eV
energy without entropy = -368.86322546 energy(sigma->0) = -368.85549491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2221910E-04 (-0.1282941E-06)
number of electron 183.9999955 magnetization
augmentation part 5.8370464 magnetization
Broyden mixing:
rms(total) = 0.14661E-03 rms(broyden)= 0.14658E-03
rms(prec ) = 0.16202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8804
8.6882 6.0425 3.5857 2.4846 2.4846 1.8630 1.1895 1.1895 1.3938 1.3938
1.0555 1.0555 0.4870 1.0700 1.0700 1.0163 1.0163 0.9437 0.9437 0.8815
0.7502 0.7645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.49696750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13408108
PAW double counting = 16628.97958629 -16483.22769753
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.94635474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85165186 eV
energy without entropy = -368.86324767 energy(sigma->0) = -368.85551713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1881686E-04 (-0.1370927E-06)
number of electron 183.9999955 magnetization
augmentation part 5.8370038 magnetization
Broyden mixing:
rms(total) = 0.11283E-03 rms(broyden)= 0.11268E-03
rms(prec ) = 0.12405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8960
8.7166 6.3687 3.9487 2.6337 2.4963 2.0740 1.0989 1.0989 0.4870 1.0802
1.0802 1.1643 1.1643 1.2784 1.2784 1.0047 1.0047 1.0912 1.0912 0.9303
0.9303 0.7542 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.50168557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13420102
PAW double counting = 16629.01585014 -16483.26401699
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.94171980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85167068 eV
energy without entropy = -368.86326649 energy(sigma->0) = -368.85553595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1473778E-04 (-0.6513332E-07)
number of electron 183.9999955 magnetization
augmentation part 5.8370134 magnetization
Broyden mixing:
rms(total) = 0.45589E-04 rms(broyden)= 0.45539E-04
rms(prec ) = 0.55691E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
8.7407 6.7676 4.2887 2.6353 2.6353 2.1176 1.5554 1.5554 1.1050 1.1050
1.0621 1.0621 0.4870 1.2612 1.1013 1.1013 1.0332 1.0332 0.9459 0.9459
0.9381 0.7545 0.8409 0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.50158134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13403997
PAW double counting = 16629.02698143 -16483.27507600
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.94175001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85168542 eV
energy without entropy = -368.86328123 energy(sigma->0) = -368.85555069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1047760E-04 (-0.5309357E-07)
number of electron 183.9999955 magnetization
augmentation part 5.8370155 magnetization
Broyden mixing:
rms(total) = 0.80269E-04 rms(broyden)= 0.80234E-04
rms(prec ) = 0.84858E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8953
8.8209 6.9338 4.4708 2.7414 2.5260 2.2077 1.5777 1.5777 1.0218 1.0218
0.4870 1.0920 1.0920 1.0983 1.0983 1.2378 1.0676 1.0676 0.9828 0.9828
0.8938 0.8938 0.9052 0.7541 0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.50377468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13406566
PAW double counting = 16629.03617956 -16483.28428452
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.93958246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85169590 eV
energy without entropy = -368.86329171 energy(sigma->0) = -368.85556117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3305016E-05 (-0.1487282E-07)
number of electron 183.9999955 magnetization
augmentation part 5.8370155 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14536.45239913
-Hartree energ DENC = -20882.50370778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13404083
PAW double counting = 16629.02347953 -16483.27159631
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2121.93961601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.85169920 eV
energy without entropy = -368.86329501 energy(sigma->0) = -368.85556447
--------------------------------------------------------------------------------------------------------
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 -57.5144 2 -57.7897 3 -58.0317 4 -58.7547 5 -58.7119
6 -57.6202 7 -93.4269 8 -93.4231 9 -94.4017 10 -94.0536
11 -93.2867 12 -94.4824 13 -93.9953 14 -93.6047 15 -93.1958
16 -93.1000 17 -79.7230 18 -80.2759 19 -80.5127 20 -80.2484
21 -80.3466 22 -80.3909 23 -79.9329 24 -79.7760 25 -72.8742
26 -72.6458 27 -72.6758 28 -72.2870 29 -72.3997 30 -72.4283
31 -41.8496 32 -41.6248 33 -43.6686 34 -41.4721 35 -41.4453
36 -41.5630 37 -41.8773 38 -41.9085 39 -41.8547 40 -44.8847
41 -44.7697 42 -41.0074 43 -40.2856 44 -39.4729 45 -39.9273
46 -39.6736 47 -40.2720 48 -43.2923 49 -43.4152 50 -41.1538
51 -39.3614 52 -42.1692 53 -41.7562 54 -44.2861 55 -40.5277
56 -40.8796 57 -40.7329 58 -40.9420 59 -41.0116 60 -40.9228
61 -44.2756 62 -43.7542 63 -40.2233 64 -39.7996 65 -40.0264
66 -40.0640 67 -39.7603 68 -40.1210 69 -42.9337 70 -43.2673
71 -43.0267 72 -43.0769
E-fermi : -4.3407 XC(G=0): -1.0591 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1040 2.00000
2 -24.5671 2.00000
3 -24.5564 2.00000
4 -24.4773 2.00000
5 -24.2318 2.00000
6 -24.1332 2.00000
7 -23.9594 2.00000
8 -23.5832 2.00000
9 -20.9596 2.00000
10 -20.5645 2.00000
11 -20.4731 2.00000
12 -20.4170 2.00000
13 -19.5552 2.00000
14 -17.8690 2.00000
15 -17.4269 2.00000
16 -16.9694 2.00000
17 -16.8944 2.00000
18 -16.5280 2.00000
19 -16.0795 2.00000
20 -15.3923 2.00000
21 -13.7428 2.00000
22 -13.6448 2.00000
23 -13.4081 2.00000
24 -13.1980 2.00000
25 -12.9187 2.00000
26 -12.8824 2.00000
27 -12.6471 2.00000
28 -12.6065 2.00000
29 -12.3749 2.00000
30 -12.1652 2.00000
31 -11.5620 2.00000
32 -11.5391 2.00000
33 -11.4348 2.00000
34 -11.3831 2.00000
35 -11.1642 2.00000
36 -10.9751 2.00000
37 -10.8349 2.00000
38 -10.3885 2.00000
39 -10.1910 2.00000
40 -10.1525 2.00000
41 -9.9729 2.00000
42 -9.8360 2.00000
43 -9.7626 2.00000
44 -9.7252 2.00000
45 -9.6104 2.00000
46 -9.5763 2.00000
47 -9.5692 2.00000
48 -9.3578 2.00000
49 -9.3140 2.00000
50 -9.2026 2.00000
51 -9.1652 2.00000
52 -9.0155 2.00000
53 -8.9348 2.00000
54 -8.8594 2.00000
55 -8.8276 2.00000
56 -8.7125 2.00000
57 -8.6101 2.00000
58 -8.6004 2.00000
59 -8.4963 2.00000
60 -8.4844 2.00000
61 -8.4182 2.00000
62 -8.3153 2.00000
63 -8.2086 2.00000
64 -8.1100 2.00000
65 -8.1058 2.00000
66 -8.0599 2.00000
67 -7.9061 2.00000
68 -7.8668 2.00000
69 -7.7434 2.00000
70 -7.6223 2.00000
71 -7.5988 2.00000
72 -7.5464 2.00000
73 -7.4513 2.00000
74 -7.2827 2.00000
75 -7.2697 2.00000
76 -7.2513 2.00000
77 -7.2222 2.00000
78 -7.1751 2.00000
79 -7.0178 2.00000
80 -6.9336 2.00000
81 -6.7900 2.00000
82 -6.7079 2.00000
83 -6.2249 2.00000
84 -6.1362 2.00000
85 -6.1224 2.00000
86 -6.0756 2.00000
87 -6.0232 2.00000
88 -5.8420 2.00000
89 -5.7986 2.00000
90 -5.5645 2.00000
91 -5.4819 2.00000
92 -4.5090 2.00000
93 -3.3282 -0.00000
94 -1.4059 -0.00000
95 -1.0341 -0.00000
96 -0.9051 -0.00000
97 -0.8081 -0.00000
98 -0.7116 -0.00000
99 -0.5601 -0.00000
100 -0.4436 -0.00000
101 -0.4351 -0.00000
102 -0.2657 -0.00000
103 -0.1764 -0.00000
104 -0.1216 -0.00000
105 -0.0660 -0.00000
106 -0.0244 -0.00000
107 0.0924 -0.00000
108 0.1750 -0.00000
109 0.2184 -0.00000
110 0.3260 -0.00000
111 0.3546 -0.00000
112 0.3822 -0.00000
113 0.3898 -0.00000
114 0.4609 -0.00000
115 0.5400 -0.00000
116 0.5507 -0.00000
117 0.5744 -0.00000
118 0.6247 -0.00000
119 0.6594 -0.00000
120 0.6950 -0.00000
121 0.7226 -0.00000
122 0.7468 -0.00000
123 0.7726 -0.00000
124 0.8244 -0.00000
125 0.8434 -0.00000
126 0.8536 -0.00000
127 0.8642 -0.00000
128 0.9160 -0.00000
129 0.9795 -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
10.179 13.535 0.000 0.003 0.001 -0.001 -0.009 -0.002
13.535 17.997 0.000 0.004 0.001 -0.001 -0.012 -0.003
0.000 0.000 -4.311 0.002 -0.003 8.433 -0.003 0.005
0.003 0.004 0.002 -4.310 0.000 -0.003 8.431 -0.001
0.001 0.001 -0.003 0.000 -4.304 0.005 -0.001 8.421
-0.001 -0.001 8.433 -0.003 0.005 -18.632 0.006 -0.010
-0.009 -0.012 -0.003 8.431 -0.001 0.006 -18.628 0.002
-0.002 -0.003 0.005 -0.001 8.421 -0.010 0.002 -18.608
total augmentation occupancy for first ion, spin component: 1
7.590 -3.267 0.058 0.148 0.045 0.008 0.024 0.009
-3.267 1.434 -0.039 -0.125 -0.034 -0.004 -0.014 -0.006
0.058 -0.039 1.595 -0.013 -0.006 0.139 -0.005 0.006
0.148 -0.125 -0.013 1.619 0.044 -0.005 0.138 0.003
0.045 -0.034 -0.006 0.044 1.681 0.006 0.003 0.131
0.008 -0.004 0.139 -0.005 0.006 0.012 -0.001 0.001
0.024 -0.014 -0.005 0.138 0.003 -0.001 0.012 0.000
0.009 -0.006 0.006 0.003 0.131 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 4050.76037 4216.65018 6269.02952 298.29820 -586.48143 1124.85030
Hartree 6082.75782 6421.47399 8378.27103 320.39921 -486.14537 1048.90196
E(xc) -713.54046 -713.93198 -713.08831 0.21317 -0.37042 0.04832
Local -12124.31962-12645.44091-16592.91154 -625.73610 1045.74570 -2169.00013
n-local -55.64830 -49.90613 -56.52353 -2.01251 -0.00336 2.51138
augment 10.05503 10.26662 7.97846 0.27077 1.84569 -0.64752
Kinetic 2707.40209 2704.07931 2655.31530 -3.75394 24.13700 -12.04698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.7703216 -44.0461774 -39.1663256 -12.3212001 -1.2721907 -5.3826702
in kB -5.2997038 -7.8410874 -6.9723777 -2.1934164 -0.2264750 -0.9582213
external PRESSURE = -6.7043896 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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-.130E+02 -.747E+02 0.968E+02 0.134E+02 0.797E+02 -.102E+03 -.245E+00 -.523E+01 0.597E+01 0.472E-05 0.113E-04 -.428E-04
-.330E+02 -.610E+02 -.856E+02 0.333E+02 0.633E+02 0.907E+02 -.270E+00 -.272E+01 -.658E+01 -.743E-05 -.381E-04 -.240E-04
-.387E+02 0.136E+02 0.542E+02 0.391E+02 -.137E+02 -.570E+02 -.287E+00 0.490E+00 0.297E+01 0.134E-05 0.550E-05 0.587E-05
-.675E+02 0.359E+02 -.153E+02 0.696E+02 -.373E+02 0.168E+02 -.223E+01 0.133E+01 -.164E+01 -.461E-05 0.819E-05 -.450E-05
0.325E+02 0.440E+02 0.473E+00 -.345E+02 -.450E+02 0.419E+00 0.244E+01 0.142E+01 -.792E+00 0.413E-06 0.929E-05 0.760E-05
0.444E+01 -.138E+01 0.515E+02 -.505E+01 0.325E+01 -.540E+02 0.623E+00 -.171E+01 0.258E+01 0.910E-05 0.134E-04 0.147E-04
0.306E+02 -.613E+01 -.293E+02 -.324E+02 0.773E+01 0.297E+02 0.204E+01 -.192E+01 -.750E+00 0.811E-05 0.141E-05 -.252E-04
0.162E+02 0.571E+02 -.227E+02 -.172E+02 -.597E+02 0.228E+02 0.123E+01 0.277E+01 -.316E+00 0.117E-04 0.185E-05 -.257E-04
-.188E+02 -.503E+02 -.570E+02 0.191E+02 0.561E+02 0.588E+02 -.276E+00 -.652E+01 -.183E+01 0.157E-04 0.283E-04 -.135E-04
-.803E+02 0.538E+02 -.479E+02 0.871E+02 -.579E+02 0.500E+02 -.627E+01 0.367E+01 -.208E+01 0.431E-04 -.184E-04 -.104E-04
-.692E+02 0.119E+02 0.655E+02 0.741E+02 -.104E+02 -.701E+02 -.503E+01 -.141E+01 0.475E+01 0.222E-04 0.287E-04 -.702E-05
-.339E+02 0.851E+02 -.283E+02 0.357E+02 -.906E+02 0.322E+02 -.189E+01 0.568E+01 -.387E+01 0.400E-05 0.687E-05 0.227E-04
-----------------------------------------------------------------------------------------------
0.166E+02 -.422E+02 -.177E+02 0.355E-13 0.995E-13 -.348E-12 -.166E+02 0.422E+02 0.177E+02 0.916E-03 -.634E-03 -.668E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77772 10.49064 5.21871 0.072247 -0.047557 0.163789
8.45110 7.86139 4.53389 -0.048722 0.189575 0.039392
4.55070 9.05688 3.75499 -0.143583 0.003683 -0.053451
20.05234 12.89550 6.96221 0.676649 3.675616 0.764144
17.61100 11.43524 8.43240 -0.869058 0.795703 1.314265
17.56586 15.45578 6.91316 -0.002202 0.203243 0.346736
8.34331 9.73643 4.59714 -0.193523 -0.124521 0.173536
5.43900 10.67092 4.01924 -0.200877 0.184485 -0.055099
10.84608 10.51135 5.72960 -0.011544 2.373683 0.621522
12.99997 9.15023 4.68557 1.841743 0.667206 -0.447109
11.51854 8.27461 7.51477 -0.836990 -1.306893 0.790410
18.59948 11.55901 6.67066 -0.977042 0.433790 1.719595
19.28163 14.60742 6.25394 -0.814952 2.577751 -1.033740
18.84991 8.49375 6.18547 0.463662 -0.924478 0.296717
16.71157 6.51957 5.15124 0.256339 -0.160642 0.251156
16.64464 7.34832 8.10262 0.150112 0.526065 0.213154
8.83244 10.30424 3.11450 -0.301723 -0.213482 0.371393
9.19925 10.37675 5.92633 1.854174 -0.554178 -0.893496
6.21581 11.23366 2.64365 -0.037354 -0.142920 0.147953
4.38352 11.87252 4.47190 -0.043077 0.056363 -0.275301
17.30944 11.99820 5.52921 2.214588 -0.739138 1.663508
19.25756 10.07457 6.62611 -0.612043 -1.196268 -1.463131
18.86595 14.46671 4.61262 0.564201 -0.544645 0.128112
20.37007 16.04402 6.27559 -0.920183 -1.631854 1.641249
11.67487 9.01505 5.93596 0.809677 0.833454 -0.951500
10.80280 9.08357 8.86404 -0.565067 0.650121 -0.187489
12.62760 10.75419 3.59339 0.511218 0.217477 4.694289
17.35478 7.57939 6.48684 -0.475462 -0.154163 -0.173744
17.77270 7.67298 9.37027 -0.570116 0.970394 0.044303
17.71301 5.22391 4.53571 0.071171 0.350486 0.112056
6.53452 9.91146 6.12239 -0.256397 0.018178 -0.013503
7.15509 11.46983 5.57112 -0.273944 -0.060682 -0.110954
8.12924 10.81735 2.65401 0.140163 0.020910 0.118717
8.29404 7.40844 5.52594 -0.006468 -0.003527 -0.083258
9.41457 7.49917 4.13566 -0.110163 0.122185 0.052425
7.65669 7.51162 3.84920 0.106273 -0.051530 0.094208
3.75730 9.18237 3.01041 -0.184726 -0.121688 -0.126718
4.08894 8.72810 4.69881 -0.051343 -0.027526 -0.000835
5.21457 8.24760 3.41633 0.028509 0.072948 -0.021403
5.65347 11.65496 1.98222 -0.113239 0.163335 -0.254246
3.56409 11.56712 4.87633 -0.353297 0.021150 0.142889
10.98573 11.03147 4.09159 0.971295 1.592853 -0.668720
11.30787 11.72679 6.61523 -0.239745 -1.119836 -0.727323
14.44937 9.54030 5.57048 -1.830213 -0.894508 -1.226771
13.11950 7.61046 3.78300 -0.231934 2.392310 1.299057
10.57327 7.10527 7.36019 0.185326 0.236329 -0.242381
12.74126 7.75240 8.14324 0.616054 0.072661 -0.339339
9.87513 9.48903 8.85071 -0.732715 -0.385890 -0.577486
11.22719 9.70105 9.53259 1.264752 0.152455 0.268310
13.08109 11.73164 4.34502 -1.534931 -3.567043 -2.406225
10.53516 12.55839 3.92424 -0.114594 -1.412890 0.692691
19.94001 13.16862 8.04097 -1.013348 -0.475425 0.133646
21.24442 13.35649 7.19106 -2.398135 -2.247183 -1.963161
17.56841 12.39362 4.67274 0.220951 0.113844 0.196666
18.19547 12.55372 9.08199 -2.745279 -2.990929 -1.686026
17.51196 10.54274 9.36239 1.121639 2.265736 -2.902423
16.43993 11.33570 8.00126 2.513950 1.394069 1.524278
17.44994 16.48755 6.47056 0.661827 -0.682179 0.017300
17.51642 15.65185 8.00816 0.217207 -0.236461 -0.186986
16.56687 15.00991 6.67052 0.840380 -0.434738 -0.010949
18.90728 15.13382 3.89361 0.177709 -0.234262 0.916685
20.39055 16.40382 7.21829 0.029301 -0.400605 -1.418038
18.98814 8.27121 4.70607 0.123504 0.326509 0.098231
19.93731 7.82544 6.96733 -0.067299 -0.094185 -0.199113
15.44590 5.81025 5.62233 0.484768 0.457785 0.099717
16.43532 7.33898 3.94623 0.013372 0.160913 0.009626
15.57264 8.37163 8.46247 0.248334 -0.324444 -0.411452
16.06472 5.96688 8.22415 0.190987 0.157451 -0.160822
17.82237 8.66926 9.64369 0.064080 -0.691517 -0.039125
18.60921 7.18785 9.63383 0.464909 -0.400761 -0.034790
18.45137 5.43431 3.85932 -0.165929 0.040704 0.141740
17.99138 4.42080 5.09969 -0.123850 0.107128 0.042639
-----------------------------------------------------------------------------------
total drift: 0.008096 0.029167 -0.001509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -368.8516992011 eV
energy without entropy= -368.8632950118 energy(sigma->0) = -368.85556447
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.676 1.523 0.014 2.213
2 0.670 1.497 0.017 2.184
3 0.672 1.511 0.017 2.200
4 0.663 1.340 0.011 2.014
5 0.653 1.254 0.009 1.916
6 0.667 1.435 0.016 2.118
7 0.676 0.957 0.313 1.946
8 0.677 0.985 0.332 1.994
9 0.674 0.880 0.261 1.815
10 0.676 0.780 0.135 1.591
11 0.676 0.976 0.236 1.888
12 0.651 0.838 0.274 1.763
13 0.666 0.820 0.228 1.714
14 0.670 0.923 0.243 1.837
15 0.675 0.941 0.210 1.826
16 0.676 0.958 0.226 1.859
17 1.245 2.941 0.010 4.196
18 1.260 2.907 0.008 4.175
19 1.243 2.954 0.010 4.207
20 1.247 2.946 0.011 4.204
21 1.252 2.883 0.009 4.145
22 1.250 2.940 0.006 4.196
23 1.232 2.947 0.008 4.187
24 1.258 2.856 0.009 4.124
25 0.983 2.161 0.007 3.151
26 0.972 2.231 0.015 3.218
27 1.070 1.790 0.006 2.866
28 0.974 2.143 0.005 3.123
29 0.961 2.237 0.013 3.211
30 0.965 2.218 0.014 3.196
31 0.159 0.002 0.000 0.162
32 0.157 0.002 0.000 0.160
33 0.146 0.006 0.000 0.152
34 0.161 0.002 0.000 0.163
35 0.160 0.002 0.000 0.162
36 0.161 0.002 0.000 0.163
37 0.163 0.002 0.000 0.165
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.157 0.006 0.000 0.164
42 0.112 0.001 0.000 0.113
43 0.140 0.001 0.000 0.141
44 0.127 0.000 0.000 0.128
45 0.122 0.000 0.000 0.123
46 0.150 0.001 0.000 0.151
47 0.153 0.001 0.000 0.153
48 0.163 0.004 0.000 0.168
49 0.165 0.004 0.000 0.169
50 0.115 0.001 0.000 0.116
51 0.107 0.000 0.000 0.107
52 0.157 0.002 0.000 0.160
53 0.124 0.001 0.000 0.125
54 0.150 0.006 0.000 0.156
55 0.120 0.001 0.000 0.120
56 0.131 0.001 0.000 0.132
57 0.136 0.001 0.000 0.137
58 0.157 0.002 0.000 0.159
59 0.161 0.002 0.000 0.163
60 0.157 0.002 0.000 0.160
61 0.148 0.005 0.000 0.154
62 0.146 0.005 0.000 0.152
63 0.151 0.001 0.000 0.151
64 0.152 0.001 0.000 0.152
65 0.147 0.001 0.000 0.147
66 0.152 0.001 0.000 0.152
67 0.148 0.001 0.000 0.149
68 0.149 0.001 0.000 0.150
69 0.157 0.004 0.000 0.161
70 0.164 0.004 0.000 0.169
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 32.85 53.87 2.68 89.40
total amount of memory used by VASP MPI-rank0 563024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 690.074
User time (sec): 616.527
System time (sec): 73.547
Elapsed time (sec): 692.092
Maximum memory used (kb): 1292104.
Average memory used (kb): N/A
Minor page faults: 369106
Major page faults: 0
Voluntary context switches: 11878