iterations/neb0_image06_iter29_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 04:14:21
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.646 0.640 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.492- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.595 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.359- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.570 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.194 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.330- 54 0.98 12 1.66
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.456- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.572- 48 1.02 49 1.02 11 1.73
27 0.468 0.556 0.361- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.76 16 1.76
29 0.601 0.386 0.645- 69 1.02 70 1.02 16 1.72
30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 17 0.98
34 0.263 0.374 0.344- 2 1.10
35 0.299 0.377 0.252- 2 1.10
36 0.241 0.380 0.234- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.109- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.423- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.455 0.263- 10 1.50
46 0.344 0.372 0.446- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.568 0.320- 27 1.02
51 0.472 0.577 0.422- 27 1.02
52 0.641 0.641 0.558- 4 1.10
53 0.680 0.621 0.473- 4 1.10
54 0.615 0.626 0.306- 21 0.98
55 0.550 0.573 0.564- 5 1.10
56 0.531 0.542 0.460- 5 1.10
57 0.534 0.631 0.478- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.558- 6 1.10
60 0.562 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.337- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.367- 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)
0.215746210 0.526748440 0.326969830
0.267715610 0.396533710 0.278347400
0.137483740 0.455515120 0.228241670
0.645608660 0.639619270 0.485621850
0.550279060 0.581935420 0.491692150
0.594523160 0.776140610 0.485391110
0.269622670 0.489714260 0.285116450
0.169052180 0.535219470 0.246069880
0.360947540 0.539132810 0.361165260
0.449208260 0.474111200 0.359457170
0.375285350 0.421610500 0.486085050
0.606348570 0.575809070 0.439221290
0.642255480 0.725988430 0.440563840
0.635377220 0.422368720 0.434075200
0.570407440 0.321125050 0.363675310
0.565217770 0.367050710 0.558706020
0.282205710 0.522555500 0.187153930
0.309444050 0.510322610 0.356134510
0.193536070 0.561292800 0.151879500
0.133634470 0.596209140 0.273181780
0.602033750 0.583841980 0.329507510
0.625221060 0.500401440 0.461883210
0.638065470 0.714807470 0.330160270
0.689755770 0.767393970 0.456344900
0.395313890 0.475637170 0.402775830
0.346228040 0.459629350 0.571506650
0.468116720 0.555818100 0.361388880
0.589954020 0.370469960 0.452467810
0.600613570 0.385871670 0.645415290
0.605360730 0.258391170 0.326174520
0.204116740 0.498176640 0.385465020
0.223591540 0.577600810 0.351069840
0.256735520 0.542980620 0.156595910
0.262529040 0.373507790 0.344163810
0.299426040 0.377496240 0.251544270
0.240926820 0.379548240 0.233601290
0.110947580 0.461762560 0.178229230
0.121932510 0.437854860 0.290469160
0.159840970 0.415628570 0.204670470
0.174990110 0.584222660 0.108607800
0.105260910 0.583811000 0.299217930
0.377430660 0.558978660 0.271326990
0.360033560 0.597921700 0.422558070
0.474307320 0.423324440 0.413743130
0.451954090 0.454948540 0.263007890
0.343910950 0.372489900 0.445619120
0.415001680 0.387615010 0.524989970
0.314645290 0.476191950 0.560176430
0.362277000 0.490196920 0.615265120
0.494038860 0.567899550 0.320291490
0.472364570 0.577228150 0.422466370
0.640515120 0.640578020 0.558455230
0.679650610 0.620940400 0.473346600
0.614741260 0.625588280 0.306414260
0.550143670 0.573156290 0.564137880
0.530595300 0.542147470 0.459920090
0.534481000 0.630671650 0.477726970
0.593779170 0.826575880 0.456037120
0.596610030 0.781710300 0.558320610
0.562411580 0.752086440 0.470315690
0.645854230 0.752308240 0.292197250
0.690052040 0.802287830 0.501134280
0.646815040 0.417584760 0.337346460
0.674591020 0.402250250 0.489013360
0.528663260 0.289230860 0.396676090
0.562258000 0.364120840 0.284205960
0.528118570 0.416447170 0.565564880
0.548086970 0.297640420 0.570514590
0.606977260 0.434536380 0.660746190
0.627582530 0.356656450 0.658901100
0.630003560 0.269536920 0.282034810
0.614923610 0.220598220 0.367345270
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)
0.21574621 0.52674844 0.32696983
0.26771561 0.39653371 0.27834740
0.13748374 0.45551512 0.22824167
0.64560866 0.63961927 0.48562185
0.55027906 0.58193542 0.49169215
0.59452316 0.77614061 0.48539111
0.26962267 0.48971426 0.28511645
0.16905218 0.53521947 0.24606988
0.36094754 0.53913281 0.36116526
0.44920826 0.47411120 0.35945717
0.37528535 0.42161050 0.48608505
0.60634857 0.57580907 0.43922129
0.64225548 0.72598843 0.44056384
0.63537722 0.42236872 0.43407520
0.57040744 0.32112505 0.36367531
0.56521777 0.36705071 0.55870602
0.28220571 0.52255550 0.18715393
0.30944405 0.51032261 0.35613451
0.19353607 0.56129280 0.15187950
0.13363447 0.59620914 0.27318178
0.60203375 0.58384198 0.32950751
0.62522106 0.50040144 0.46188321
0.63806547 0.71480747 0.33016027
0.68975577 0.76739397 0.45634490
0.39531389 0.47563717 0.40277583
0.34622804 0.45962935 0.57150665
0.46811672 0.55581810 0.36138888
0.58995402 0.37046996 0.45246781
0.60061357 0.38587167 0.64541529
0.60536073 0.25839117 0.32617452
0.20411674 0.49817664 0.38546502
0.22359154 0.57760081 0.35106984
0.25673552 0.54298062 0.15659591
0.26252904 0.37350779 0.34416381
0.29942604 0.37749624 0.25154427
0.24092682 0.37954824 0.23360129
0.11094758 0.46176256 0.17822923
0.12193251 0.43785486 0.29046916
0.15984097 0.41562857 0.20467047
0.17499011 0.58422266 0.10860780
0.10526091 0.58381100 0.29921793
0.37743066 0.55897866 0.27132699
0.36003356 0.59792170 0.42255807
0.47430732 0.42332444 0.41374313
0.45195409 0.45494854 0.26300789
0.34391095 0.37248990 0.44561912
0.41500168 0.38761501 0.52498997
0.31464529 0.47619195 0.56017643
0.36227700 0.49019692 0.61526512
0.49403886 0.56789955 0.32029149
0.47236457 0.57722815 0.42246637
0.64051512 0.64057802 0.55845523
0.67965061 0.62094040 0.47334660
0.61474126 0.62558828 0.30641426
0.55014367 0.57315629 0.56413788
0.53059530 0.54214747 0.45992009
0.53448100 0.63067165 0.47772697
0.59377917 0.82657588 0.45603712
0.59661003 0.78171030 0.55832061
0.56241158 0.75208644 0.47031569
0.64585423 0.75230824 0.29219725
0.69005204 0.80228783 0.50113428
0.64681504 0.41758476 0.33734646
0.67459102 0.40225025 0.48901336
0.52866326 0.28923086 0.39667609
0.56225800 0.36412084 0.28420596
0.52811857 0.41644717 0.56556488
0.54808697 0.29764042 0.57051459
0.60697726 0.43453638 0.66074619
0.62758253 0.35665645 0.65890110
0.63000356 0.26953692 0.28203481
0.61492361 0.22059822 0.36734527
position of ions in cartesian coordinates (Angst):
6.47238630 10.53496880 4.90454745
8.03146830 7.93067420 4.17521100
4.12451220 9.11030240 3.42362505
19.36825980 12.79238540 7.28432775
16.50837180 11.63870840 7.37538225
17.83569480 15.52281220 7.28086665
8.08868010 9.79428520 4.27674675
5.07156540 10.70438940 3.69104820
10.82842620 10.78265620 5.41747890
13.47624780 9.48222400 5.39185755
11.25856050 8.43221000 7.29127575
18.19045710 11.51618140 6.58831935
19.26766440 14.51976860 6.60845760
19.06131660 8.44737440 6.51112800
17.11222320 6.42250100 5.45512965
16.95653310 7.34101420 8.38059030
8.46617130 10.45111000 2.80730895
9.28332150 10.20645220 5.34201765
5.80608210 11.22585600 2.27819250
4.00903410 11.92418280 4.09772670
18.06101250 11.67683960 4.94261265
18.75663180 10.00802880 6.92824815
19.14196410 14.29614940 4.95240405
20.69267310 15.34787940 6.84517350
11.85941670 9.51274340 6.04163745
10.38684120 9.19258700 8.57259975
14.04350160 11.11636200 5.42083320
17.69862060 7.40939920 6.78701715
18.01840710 7.71743340 9.68122935
18.16082190 5.16782340 4.89261780
6.12350220 9.96353280 5.78197530
6.70774620 11.55201620 5.26604760
7.70206560 10.85961240 2.34893865
7.87587120 7.47015580 5.16245715
8.98278120 7.54992480 3.77316405
7.22780460 7.59096480 3.50401935
3.32842740 9.23525120 2.67343845
3.65797530 8.75709720 4.35703740
4.79522910 8.31257140 3.07005705
5.24970330 11.68445320 1.62911700
3.15782730 11.67622000 4.48826895
11.32291980 11.17957320 4.06990485
10.80100680 11.95843400 6.33837105
14.22921960 8.46648880 6.20614695
13.55862270 9.09897080 3.94511835
10.31732850 7.44979800 6.68428680
12.45005040 7.75230020 7.87484955
9.43935870 9.52383900 8.40264645
10.86831000 9.80393840 9.22897680
14.82116580 11.35799100 4.80437235
14.17093710 11.54456300 6.33699555
19.21545360 12.81156040 8.37682845
20.38951830 12.41880800 7.10019900
18.44223780 12.51176560 4.59621390
16.50431010 11.46312580 8.46206820
15.91785900 10.84294940 6.89880135
16.03443000 12.61343300 7.16590455
17.81337510 16.53151760 6.84055680
17.89830090 15.63420600 8.37480915
16.87234740 15.04172880 7.05473535
19.37562690 15.04616480 4.38295875
20.70156120 16.04575660 7.51701420
19.40445120 8.35169520 5.06019690
20.23773060 8.04500500 7.33520040
15.85989780 5.78461720 5.95014135
16.86774000 7.28241680 4.26308940
15.84355710 8.32894340 8.48347320
16.44260910 5.95280840 8.55771885
18.20931780 8.69072760 9.91119285
18.82747590 7.13312900 9.88351650
18.90010680 5.39073840 4.23052215
18.44770830 4.41196440 5.51017905
--------------------------------------------------------------------------------------------------------
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 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2394
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) : 0.1449877E+04 (-0.4421865E+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 = 14839.80674246
-Hartree energ DENC = -20357.17161939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13331943
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00429878
eigenvalues EBANDS = -1102.74531373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.87737973 eV
energy without entropy = 1449.87308095 energy(sigma->0) = 1449.87594681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222742E+04 (-0.1146361E+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 = 14839.80674246
-Hartree energ DENC = -20357.17161939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13331943
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05698858
eigenvalues EBANDS = -2325.53984185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.13554141 eV
energy without entropy = 227.07855283 energy(sigma->0) = 227.11654521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5925298E+03 (-0.5892343E+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 = 14839.80674246
-Hartree energ DENC = -20357.17161939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13331943
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058107
eigenvalues EBANDS = -2918.04320646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.39423071 eV
energy without entropy = -365.42481178 energy(sigma->0) = -365.40442440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6778221E+02 (-0.6752894E+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 = 14839.80674246
-Hartree energ DENC = -20357.17161939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13331943
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950612
eigenvalues EBANDS = -2985.83434358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.17644277 eV
energy without entropy = -433.21594890 energy(sigma->0) = -433.18961148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1487136E+01 (-0.1484662E+01)
number of electron 183.9999950 magnetization
augmentation part 8.2831731 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -20357.17161939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13331943
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03990284
eigenvalues EBANDS = -2987.32187676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.66357924 eV
energy without entropy = -434.70348208 energy(sigma->0) = -434.67688019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4576913E+02 (-0.1482470E+02)
number of electron 183.9999957 magnetization
augmentation part 6.3855938 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -20785.14332737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37581986
PAW double counting = 10124.66313216 -9979.17029333
entropy T*S EENTRO = 0.04172585
eigenvalues EBANDS = -2533.70995688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89445165 eV
energy without entropy = -388.93617750 energy(sigma->0) = -388.90836026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3424966E+01 (-0.1316485E+01)
number of electron 183.9999960 magnetization
augmentation part 6.0963611 magnetization
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.10386E+01
rms(prec ) = 0.10639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -20927.44142288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51992567
PAW double counting = 15017.25869053 -14872.48221545
entropy T*S EENTRO = 0.02011391
eigenvalues EBANDS = -2395.39302506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46948523 eV
energy without entropy = -385.48959913 energy(sigma->0) = -385.47618986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477437E+01 (-0.1818444E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1902723 magnetization
Broyden mixing:
rms(total) = 0.42962E+00 rms(broyden)= 0.42956E+00
rms(prec ) = 0.44934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.2599 1.0696 1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21001.40833417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50505578
PAW double counting = 17250.22459821 -17105.66083421
entropy T*S EENTRO = 0.05370978
eigenvalues EBANDS = -2323.75469154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99204810 eV
energy without entropy = -384.04575787 energy(sigma->0) = -384.00995135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5230721E+00 (-0.1428120E+00)
number of electron 183.9999960 magnetization
augmentation part 6.1666482 magnetization
Broyden mixing:
rms(total) = 0.10902E+00 rms(broyden)= 0.10887E+00
rms(prec ) = 0.12894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.3287 1.0633 1.0633 0.8288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21084.38908923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57975886
PAW double counting = 18906.51982015 -18762.25439039
entropy T*S EENTRO = 0.03128089
eigenvalues EBANDS = -2244.00480433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46897599 eV
energy without entropy = -383.50025688 energy(sigma->0) = -383.47940295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7081260E-01 (-0.1193665E-01)
number of electron 183.9999960 magnetization
augmentation part 6.1548593 magnetization
Broyden mixing:
rms(total) = 0.87305E-01 rms(broyden)= 0.87274E-01
rms(prec ) = 0.10399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
2.2697 1.2605 0.9068 1.0204 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21104.54623982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18348702
PAW double counting = 19021.66216929 -18877.38208904
entropy T*S EENTRO = 0.04058627
eigenvalues EBANDS = -2224.40452517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39816339 eV
energy without entropy = -383.43874965 energy(sigma->0) = -383.41169214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4345028E-01 (-0.9280515E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1512329 magnetization
Broyden mixing:
rms(total) = 0.66068E-01 rms(broyden)= 0.65971E-01
rms(prec ) = 0.80848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
2.1705 1.6957 1.0597 1.0597 0.7560 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21119.92246755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41106140
PAW double counting = 19000.17547752 -18855.82751114
entropy T*S EENTRO = 0.05160149
eigenvalues EBANDS = -2209.29132287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35471311 eV
energy without entropy = -383.40631459 energy(sigma->0) = -383.37191360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1927277E-01 (-0.1813957E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1513897 magnetization
Broyden mixing:
rms(total) = 0.44297E-01 rms(broyden)= 0.44212E-01
rms(prec ) = 0.57738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
2.1990 2.1990 1.0740 1.0740 0.8048 0.8048 0.5216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21132.97999874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63554620
PAW double counting = 18990.56999107 -18846.18557997
entropy T*S EENTRO = 0.05067642
eigenvalues EBANDS = -2196.47452338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33544034 eV
energy without entropy = -383.38611676 energy(sigma->0) = -383.35233248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1071289E-01 (-0.9876081E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1484427 magnetization
Broyden mixing:
rms(total) = 0.32117E-01 rms(broyden)= 0.32042E-01
rms(prec ) = 0.44212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
2.5681 2.5681 1.1158 1.1158 0.9387 0.8325 0.8325 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21146.30994023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85798752
PAW double counting = 18982.24473096 -18837.83114366
entropy T*S EENTRO = 0.05034702
eigenvalues EBANDS = -2183.38515712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32472745 eV
energy without entropy = -383.37507447 energy(sigma->0) = -383.34150979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2163219E-02 (-0.4017287E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1462022 magnetization
Broyden mixing:
rms(total) = 0.57447E-01 rms(broyden)= 0.57341E-01
rms(prec ) = 0.65940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2237
2.5990 2.5990 0.9882 0.9882 1.1028 1.1028 0.8435 0.4221 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21162.16216535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09339140
PAW double counting = 18969.86876989 -18825.42421356
entropy T*S EENTRO = 0.05220148
eigenvalues EBANDS = -2167.79899614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32256423 eV
energy without entropy = -383.37476571 energy(sigma->0) = -383.33996473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3044818E-04 (-0.6307467E-02)
number of electron 183.9999960 magnetization
augmentation part 6.1467880 magnetization
Broyden mixing:
rms(total) = 0.28085E-01 rms(broyden)= 0.27808E-01
rms(prec ) = 0.35675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
2.9130 2.5917 1.1292 1.1292 0.9913 0.8955 0.8955 0.5931 0.3575 0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21166.35246208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13721731
PAW double counting = 18962.88838695 -18818.44116634
entropy T*S EENTRO = 0.05255499
eigenvalues EBANDS = -2163.65551268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32253379 eV
energy without entropy = -383.37508878 energy(sigma->0) = -383.34005212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3052466E-02 (-0.7912434E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1453973 magnetization
Broyden mixing:
rms(total) = 0.14877E-01 rms(broyden)= 0.14820E-01
rms(prec ) = 0.21056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
3.4415 2.5051 1.5565 1.1334 1.1334 0.9092 0.9092 0.8757 0.4128 0.4128
0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21173.59232159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22596658
PAW double counting = 18954.46439979 -18810.00933640
entropy T*S EENTRO = 0.04999232
eigenvalues EBANDS = -2156.51273500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32558625 eV
energy without entropy = -383.37557857 energy(sigma->0) = -383.34225036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9999418E-02 (-0.4054735E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1447571 magnetization
Broyden mixing:
rms(total) = 0.96803E-02 rms(broyden)= 0.96653E-02
rms(prec ) = 0.13706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
4.0063 2.4894 1.4963 1.4963 0.9182 0.9182 1.0385 1.0385 0.9217 0.4062
0.4062 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21183.51410666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30664202
PAW double counting = 18937.27419409 -18792.81219003
entropy T*S EENTRO = 0.05023133
eigenvalues EBANDS = -2146.68880449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33558567 eV
energy without entropy = -383.38581700 energy(sigma->0) = -383.35232945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9643769E-02 (-0.2589142E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1445217 magnetization
Broyden mixing:
rms(total) = 0.12544E-01 rms(broyden)= 0.12530E-01
rms(prec ) = 0.15052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
5.2438 2.5496 2.2418 1.4586 1.1297 1.1297 0.9120 0.9120 0.8581 0.8581
0.4143 0.4143 0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21189.73682058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33900112
PAW double counting = 18928.84014574 -18784.37359885
entropy T*S EENTRO = 0.05034567
eigenvalues EBANDS = -2140.51275061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34522944 eV
energy without entropy = -383.39557511 energy(sigma->0) = -383.36201133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1006287E-01 (-0.2919156E-03)
number of electron 183.9999960 magnetization
augmentation part 6.1448567 magnetization
Broyden mixing:
rms(total) = 0.95755E-02 rms(broyden)= 0.95098E-02
rms(prec ) = 0.11033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
5.6902 2.7064 2.4985 1.2082 1.2082 1.2193 1.0329 1.0329 0.9057 0.9057
0.7228 0.4165 0.4165 0.3266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21194.68631680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35369645
PAW double counting = 18927.13223849 -18782.66423782
entropy T*S EENTRO = 0.05116346
eigenvalues EBANDS = -2135.59028415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35529231 eV
energy without entropy = -383.40645577 energy(sigma->0) = -383.37234680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6217723E-02 (-0.6804413E-04)
number of electron 183.9999960 magnetization
augmentation part 6.1446255 magnetization
Broyden mixing:
rms(total) = 0.82338E-02 rms(broyden)= 0.82309E-02
rms(prec ) = 0.92787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
5.8507 2.7122 2.6024 1.3797 1.3797 0.9050 0.9050 1.1020 1.0512 1.0512
0.7270 0.7270 0.4144 0.4144 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21196.10669609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35404748
PAW double counting = 18932.88027234 -18788.41393005
entropy T*S EENTRO = 0.05091824
eigenvalues EBANDS = -2134.17457002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36151003 eV
energy without entropy = -383.41242827 energy(sigma->0) = -383.37848278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3618473E-02 (-0.2198618E-04)
number of electron 183.9999960 magnetization
augmentation part 6.1444085 magnetization
Broyden mixing:
rms(total) = 0.36637E-02 rms(broyden)= 0.36536E-02
rms(prec ) = 0.42867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
6.7425 3.2109 2.4269 1.7045 1.4402 1.1943 0.9709 0.9709 0.9365 0.9365
0.9811 0.9811 0.7687 0.4153 0.4153 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21196.61549082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35048443
PAW double counting = 18937.38515707 -18792.91891707
entropy T*S EENTRO = 0.05064902
eigenvalues EBANDS = -2133.66545920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36512851 eV
energy without entropy = -383.41577753 energy(sigma->0) = -383.38201152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4456190E-02 (-0.2393319E-04)
number of electron 183.9999960 magnetization
augmentation part 6.1443677 magnetization
Broyden mixing:
rms(total) = 0.13100E-02 rms(broyden)= 0.12962E-02
rms(prec ) = 0.17396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5681
7.1964 3.5680 2.3454 2.3454 1.0143 1.0143 0.9521 0.9521 1.1915 1.1915
1.0096 1.0096 0.9565 0.7540 0.4153 0.4153 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.36092409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34123700
PAW double counting = 18940.06898640 -18795.60158292
entropy T*S EENTRO = 0.05068839
eigenvalues EBANDS = -2132.91643753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36958470 eV
energy without entropy = -383.42027309 energy(sigma->0) = -383.38648083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2257507E-02 (-0.1239738E-04)
number of electron 183.9999960 magnetization
augmentation part 6.1443151 magnetization
Broyden mixing:
rms(total) = 0.21340E-02 rms(broyden)= 0.21275E-02
rms(prec ) = 0.24278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
7.5594 3.9928 2.4035 2.4035 1.6784 1.2766 1.0368 1.0368 0.9260 0.9260
1.0939 1.0939 0.8740 0.8408 0.8408 0.4153 0.4153 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.58857201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33693867
PAW double counting = 18940.86240100 -18796.39458301
entropy T*S EENTRO = 0.05059203
eigenvalues EBANDS = -2132.68706694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37184220 eV
energy without entropy = -383.42243424 energy(sigma->0) = -383.38870622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1435461E-02 (-0.8367390E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1443210 magnetization
Broyden mixing:
rms(total) = 0.73813E-03 rms(broyden)= 0.73005E-03
rms(prec ) = 0.90814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
7.9926 4.4526 2.5633 2.5633 1.8018 1.0454 1.0454 1.2624 0.9275 0.9275
1.0797 1.0797 1.0433 0.8286 0.8240 0.8240 0.4153 0.4153 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.71646836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33495554
PAW double counting = 18940.77393307 -18796.30651885
entropy T*S EENTRO = 0.05069280
eigenvalues EBANDS = -2132.55831992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37327767 eV
energy without entropy = -383.42397046 energy(sigma->0) = -383.39017526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4612905E-03 (-0.1695229E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1442737 magnetization
Broyden mixing:
rms(total) = 0.54725E-03 rms(broyden)= 0.54624E-03
rms(prec ) = 0.64995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
8.2438 4.9638 2.6760 2.6760 1.6994 1.6994 1.0302 1.0302 0.9250 0.9250
1.1053 1.1053 1.1301 0.9655 0.9655 0.7954 0.7954 0.4153 0.4153 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.78086111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33487082
PAW double counting = 18940.62239246 -18796.15494970
entropy T*S EENTRO = 0.05063971
eigenvalues EBANDS = -2132.49427919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37373896 eV
energy without entropy = -383.42437866 energy(sigma->0) = -383.39061886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3289475E-03 (-0.1373142E-05)
number of electron 183.9999960 magnetization
augmentation part 6.1442853 magnetization
Broyden mixing:
rms(total) = 0.24418E-03 rms(broyden)= 0.24334E-03
rms(prec ) = 0.31707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
8.3785 5.3591 2.8269 2.5721 1.8744 1.4750 1.4750 1.2244 1.2244 1.0397
1.0397 0.9275 0.9275 0.9375 0.9019 0.9019 0.7971 0.7971 0.4153 0.4153
0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.79886215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33438305
PAW double counting = 18940.01437668 -18795.54686215
entropy T*S EENTRO = 0.05065524
eigenvalues EBANDS = -2132.47620662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37406790 eV
energy without entropy = -383.42472314 energy(sigma->0) = -383.39095298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1480170E-03 (-0.5126595E-06)
number of electron 183.9999960 magnetization
augmentation part 6.1442876 magnetization
Broyden mixing:
rms(total) = 0.38179E-03 rms(broyden)= 0.38127E-03
rms(prec ) = 0.43555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7375
8.4978 5.5865 3.0231 2.5822 2.3482 1.9109 1.0324 1.0324 1.2311 1.2311
1.1868 1.1868 0.9277 0.9277 0.9572 0.9572 0.8183 0.8183 0.8112 0.4153
0.4153 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.81774030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33450378
PAW double counting = 18939.85904755 -18795.39157104
entropy T*S EENTRO = 0.05066280
eigenvalues EBANDS = -2132.45756677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37421592 eV
energy without entropy = -383.42487872 energy(sigma->0) = -383.39110352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9327076E-04 (-0.3835128E-06)
number of electron 183.9999960 magnetization
augmentation part 6.1442900 magnetization
Broyden mixing:
rms(total) = 0.15429E-03 rms(broyden)= 0.15260E-03
rms(prec ) = 0.18293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7510
8.6006 5.8668 3.4072 2.4421 2.4421 2.0366 1.3647 1.3647 1.0469 1.0469
0.9279 0.9279 1.1411 1.1411 1.0262 0.8952 0.8952 0.9040 0.8196 0.8196
0.4153 0.4153 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.83074187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33439377
PAW double counting = 18939.80014120 -18795.33268128
entropy T*S EENTRO = 0.05064545
eigenvalues EBANDS = -2132.44451452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37430919 eV
energy without entropy = -383.42495464 energy(sigma->0) = -383.39119101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3174201E-04 (-0.1783753E-06)
number of electron 183.9999960 magnetization
augmentation part 6.1442926 magnetization
Broyden mixing:
rms(total) = 0.22790E-03 rms(broyden)= 0.22756E-03
rms(prec ) = 0.25584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7728
8.6044 6.2118 3.6554 2.4940 2.4256 1.6798 1.6798 1.5062 1.5062 1.0408
1.0408 0.9279 0.9279 1.1313 1.1313 1.1763 0.8869 0.8869 0.8338 0.8210
0.8210 0.4153 0.4153 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.83964163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33446446
PAW double counting = 18939.84069810 -18795.37323953
entropy T*S EENTRO = 0.05064741
eigenvalues EBANDS = -2132.43571780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37434093 eV
energy without entropy = -383.42498834 energy(sigma->0) = -383.39122340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2172106E-04 (-0.1322419E-06)
number of electron 183.9999960 magnetization
augmentation part 6.1442883 magnetization
Broyden mixing:
rms(total) = 0.12847E-03 rms(broyden)= 0.12726E-03
rms(prec ) = 0.14628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7781
8.6776 6.5061 4.0286 2.5155 2.5155 2.0451 1.3349 1.3349 1.4254 1.4254
1.0454 1.0454 0.9273 0.9273 1.1171 1.1171 0.9387 0.9387 0.8917 0.8917
0.8231 0.8231 0.4153 0.4153 0.3269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.84761838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33456430
PAW double counting = 18939.83727606 -18795.36983481
entropy T*S EENTRO = 0.05066013
eigenvalues EBANDS = -2132.42785801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37436265 eV
energy without entropy = -383.42502279 energy(sigma->0) = -383.39124937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8035844E-05 (-0.4785729E-07)
number of electron 183.9999960 magnetization
augmentation part 6.1442883 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14839.80674246
-Hartree energ DENC = -21197.84957736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33451846
PAW double counting = 18939.83029976 -18795.36284157
entropy T*S EENTRO = 0.05065559
eigenvalues EBANDS = -2132.42587363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37437069 eV
energy without entropy = -383.42502628 energy(sigma->0) = -383.39125589
--------------------------------------------------------------------------------------------------------
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 -57.5661 2 -57.4089 3 -57.9553 4 -57.6555 5 -57.5447
6 -58.0499 7 -93.0429 8 -93.5055 9 -93.0209 10 -92.7671
11 -92.7642 12 -93.1678 13 -93.5955 14 -93.1313 15 -92.8246
16 -92.7755 17 -79.3512 18 -79.6806 19 -80.4169 20 -80.2287
21 -79.5608 22 -79.8139 23 -80.5203 24 -80.3069 25 -71.9557
26 -72.2203 27 -72.1985 28 -71.9330 29 -72.1548 30 -72.3161
31 -41.6860 32 -41.5915 33 -43.3973 34 -41.2046 35 -41.1613
36 -41.2650 37 -41.7511 38 -41.7864 39 -41.7207 40 -44.7408
41 -44.6764 42 -39.7090 43 -39.7158 44 -39.6966 45 -39.7158
46 -39.7151 47 -39.7917 48 -42.9078 49 -42.9281 50 -42.8333
51 -42.9180 52 -41.8066 53 -41.7156 54 -43.5822 55 -41.4018
56 -41.3765 57 -41.4929 58 -41.8437 59 -41.8704 60 -41.8152
61 -44.8406 62 -44.7537 63 -39.9281 64 -39.8258 65 -39.8450
66 -39.8317 67 -39.7236 68 -39.7931 69 -42.8979 70 -42.9013
71 -43.0273 72 -43.0440
E-fermi : -5.1768 XC(G=0): -1.0266 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0844 2.00000
2 -24.9916 2.00000
3 -24.5353 2.00000
4 -24.4351 2.00000
5 -24.1816 2.00000
6 -24.0418 2.00000
7 -23.6677 2.00000
8 -23.5097 2.00000
9 -20.5291 2.00000
10 -20.5053 2.00000
11 -20.3211 2.00000
12 -20.3170 2.00000
13 -19.5399 2.00000
14 -19.5062 2.00000
15 -17.3327 2.00000
16 -17.2137 2.00000
17 -16.8495 2.00000
18 -16.6853 2.00000
19 -16.4284 2.00000
20 -16.2611 2.00000
21 -13.7296 2.00000
22 -13.5760 2.00000
23 -13.3869 2.00000
24 -13.2011 2.00000
25 -12.7837 2.00000
26 -12.7559 2.00000
27 -12.5776 2.00000
28 -12.4957 2.00000
29 -12.2748 2.00000
30 -12.0902 2.00000
31 -11.7188 2.00000
32 -11.5845 2.00000
33 -11.4334 2.00000
34 -11.3369 2.00000
35 -11.3125 2.00000
36 -11.2812 2.00000
37 -10.5634 2.00000
38 -10.5059 2.00000
39 -10.2844 2.00000
40 -10.1626 2.00000
41 -10.0422 2.00000
42 -9.9111 2.00000
43 -9.8804 2.00000
44 -9.7688 2.00000
45 -9.6619 2.00000
46 -9.6582 2.00000
47 -9.5469 2.00000
48 -9.5234 2.00000
49 -9.4192 2.00000
50 -9.3996 2.00000
51 -9.3102 2.00000
52 -9.2213 2.00000
53 -9.1464 2.00000
54 -9.0724 2.00000
55 -9.0635 2.00000
56 -8.9055 2.00000
57 -8.8344 2.00000
58 -8.6834 2.00000
59 -8.6342 2.00000
60 -8.6179 2.00000
61 -8.4872 2.00000
62 -8.4235 2.00000
63 -8.2065 2.00000
64 -8.1649 2.00000
65 -8.1324 2.00000
66 -8.0497 2.00000
67 -7.9093 2.00000
68 -7.9005 2.00000
69 -7.8700 2.00000
70 -7.7732 2.00000
71 -7.5354 2.00000
72 -7.4571 2.00000
73 -7.4497 2.00000
74 -7.3388 2.00000
75 -7.2013 2.00000
76 -7.1232 2.00000
77 -7.0584 2.00000
78 -7.0177 2.00000
79 -6.8878 2.00000
80 -6.8264 2.00000
81 -6.7982 2.00000
82 -6.7042 2.00000
83 -6.7028 2.00000
84 -6.5369 2.00000
85 -6.1047 2.00000
86 -6.0481 2.00000
87 -5.9195 2.00000
88 -5.8614 2.00001
89 -5.3981 2.06589
90 -5.3793 2.05273
91 -5.3406 1.98945
92 -5.3092 1.89192
93 -0.8364 -0.00000
94 -0.7530 -0.00000
95 -0.3839 -0.00000
96 -0.2937 -0.00000
97 -0.1932 -0.00000
98 -0.1098 -0.00000
99 -0.0362 -0.00000
100 0.0059 -0.00000
101 0.1586 0.00000
102 0.2561 0.00000
103 0.2753 0.00000
104 0.3432 0.00000
105 0.3884 0.00000
106 0.4088 0.00000
107 0.5228 0.00000
108 0.5511 0.00000
109 0.5716 0.00000
110 0.6191 0.00000
111 0.6592 0.00000
112 0.6753 0.00000
113 0.6891 0.00000
114 0.7115 0.00000
115 0.7574 0.00000
116 0.7900 0.00000
117 0.8101 0.00000
118 0.8253 0.00000
119 0.8473 0.00000
120 0.8688 0.00000
121 0.9133 0.00000
122 0.9231 0.00000
123 0.9550 0.00000
124 1.0590 0.00000
125 1.0805 0.00000
126 1.0827 0.00000
127 1.1002 0.00000
128 1.1362 0.00000
129 1.1625 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 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.202 -0.040 0.015 0.031 -0.007
-3.069 1.328 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4903.87391 4303.22265 5632.69736 677.00886 -464.08626 1290.33008
Hartree 6870.96909 6435.61121 7891.26998 582.47761 -394.52329 1245.75952
E(xc) -723.85165 -724.22754 -724.00303 0.23268 -0.29416 -0.04911
Local -13765.05586-12728.32484-15492.66602 -1253.31004 837.60477 -2539.20009
n-local -65.34167 -62.31097 -64.33258 -0.20270 -0.05445 -1.69629
augment 10.90078 10.16433 10.05049 -0.33555 1.42777 -0.01203
Kinetic 2746.69599 2742.06892 2722.73476 -4.89876 20.00370 5.99976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0466742 -11.0334878 -11.4862864 0.9721074 0.0780762 1.1318476
in kB -1.6104863 -1.9641782 -2.0447853 0.1730543 0.0138991 0.2014912
external PRESSURE = -1.8731499 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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-.378E+02 -.905E+02 -.714E+02 0.381E+02 0.965E+02 0.771E+02 -.325E+00 -.603E+01 -.572E+01 -.190E-04 0.349E-05 0.614E-04
-.479E+02 0.153E+02 0.518E+02 0.486E+02 -.154E+02 -.548E+02 -.722E+00 0.143E+00 0.299E+01 0.323E-04 0.500E-04 -.413E-04
-.726E+02 0.259E+02 -.192E+02 0.751E+02 -.268E+02 0.209E+02 -.243E+01 0.823E+00 -.171E+01 0.522E-04 0.119E-04 -.107E-04
0.361E+02 0.459E+02 0.545E+00 -.387E+02 -.472E+02 0.446E+00 0.263E+01 0.134E+01 -.992E+00 -.118E-03 0.108E-04 0.103E-04
0.545E+01 0.246E+01 0.537E+02 -.599E+01 -.670E+00 -.561E+02 0.538E+00 -.179E+01 0.249E+01 -.683E-04 0.801E-04 -.438E-04
0.339E+02 -.139E+01 -.301E+02 -.362E+02 0.341E+01 0.303E+02 0.232E+01 -.202E+01 -.214E+00 -.105E-03 0.552E-04 -.256E-04
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.615E+02 0.260E+02 0.110E+01 0.286E+01 -.396E+00 -.602E-04 -.344E-04 -.198E-04
-.294E+02 -.575E+02 -.562E+02 0.306E+02 0.642E+02 0.579E+02 -.127E+01 -.684E+01 -.170E+01 0.303E-04 0.193E-03 0.398E-04
-.767E+02 0.577E+02 -.455E+02 0.823E+02 -.618E+02 0.470E+02 -.563E+01 0.414E+01 -.150E+01 0.148E-03 -.820E-04 0.218E-04
-.712E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.155E+01 0.477E+01 0.109E-03 0.609E-04 -.949E-04
-.359E+02 0.838E+02 -.328E+02 0.378E+02 -.892E+02 0.371E+02 -.195E+01 0.539E+01 -.431E+01 0.308E-04 -.895E-04 0.965E-04
-----------------------------------------------------------------------------------------------
0.368E+02 -.566E+02 -.323E+02 0.185E-12 -.583E-12 -.256E-12 -.368E+02 0.566E+02 0.323E+02 -.914E-03 0.105E-02 -.102E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47239 10.53497 4.90455 -0.019090 0.002734 -0.009991
8.03147 7.93067 4.17521 -0.000732 -0.004045 -0.000154
4.12451 9.11030 3.42363 -0.000573 0.001844 -0.001840
19.36826 12.79239 7.28433 0.021196 -0.048469 0.001710
16.50837 11.63871 7.37538 0.042880 -0.018918 0.011724
17.83569 15.52281 7.28087 0.010830 -0.005409 -0.004736
8.08868 9.79429 4.27675 -0.009820 0.004518 0.006416
5.07157 10.70439 3.69105 -0.015788 0.005275 -0.011156
10.82843 10.78266 5.41748 0.014469 -0.011462 0.003182
13.47625 9.48222 5.39186 -0.070684 -0.073668 -0.087043
11.25856 8.43221 7.29128 0.024098 0.038437 -0.023795
18.19046 11.51618 6.58832 -0.046571 -0.040931 -0.015013
19.26766 14.51977 6.60846 0.027645 -0.032190 0.000621
19.06132 8.44737 6.51113 0.027820 0.031888 0.052574
17.11222 6.42250 5.45513 0.025313 0.036222 0.049071
16.95653 7.34101 8.38059 0.041081 0.019705 0.077438
8.46617 10.45111 2.80731 -0.005494 -0.013538 -0.008072
9.28332 10.20645 5.34202 -0.011444 0.022122 0.010795
5.80608 11.22586 2.27819 -0.000420 0.001381 0.007726
4.00903 11.92418 4.09773 0.008944 -0.004873 -0.000457
18.06101 11.67684 4.94261 -0.010178 0.013926 0.059850
18.75663 10.00803 6.92825 0.059560 0.031575 0.008485
19.14196 14.29615 4.95240 0.012666 0.017815 0.000159
20.69267 15.34788 6.84517 0.021663 0.064236 -0.011344
11.85942 9.51274 6.04164 0.003895 0.009555 -0.046545
10.38684 9.19259 8.57260 0.005791 -0.009314 -0.028032
14.04350 11.11636 5.42083 -0.043745 -0.128682 -0.045211
17.69862 7.40940 6.78702 -0.007209 -0.040635 -0.112239
18.01841 7.71743 9.68123 0.029301 0.010692 0.023792
18.16082 5.16782 4.89262 -0.014468 0.021973 0.007012
6.12350 9.96353 5.78198 0.003335 0.000566 0.000029
6.70775 11.55202 5.26605 0.005001 -0.003332 -0.003706
7.70207 10.85961 2.34894 -0.002019 -0.000863 -0.007136
7.87587 7.47016 5.16246 -0.000644 0.001589 -0.002637
8.98278 7.54992 3.77316 -0.002406 -0.003046 0.002842
7.22780 7.59096 3.50402 0.000929 -0.007866 0.001699
3.32843 9.23525 2.67344 0.003970 0.001177 -0.000036
3.65798 8.75710 4.35704 0.001165 0.002763 -0.004122
4.79523 8.31257 3.07006 -0.004710 -0.000083 -0.001389
5.24970 11.68445 1.62912 -0.005995 0.004434 -0.002674
3.15783 11.67622 4.48827 -0.008766 -0.012265 0.006981
11.32292 11.17957 4.06990 -0.035949 -0.004956 0.008359
10.80101 11.95843 6.33837 -0.000778 -0.025027 -0.018333
14.22922 8.46649 6.20615 -0.004440 0.094215 -0.067386
13.55862 9.09897 3.94512 -0.058863 -0.045566 0.082133
10.31733 7.44980 6.68429 -0.021695 -0.026908 0.021034
12.45005 7.75230 7.87485 -0.023163 0.005143 -0.001558
9.43936 9.52384 8.40265 0.014321 -0.000825 0.011870
10.86831 9.80394 9.22898 -0.014294 -0.007112 -0.011564
14.82117 11.35799 4.80437 -0.048472 0.065735 0.043942
14.17094 11.54456 6.33700 -0.026319 0.084352 -0.133307
19.21545 12.81156 8.37683 0.090604 0.030276 0.014761
20.38952 12.41881 7.10020 0.071716 0.064428 0.040300
18.44224 12.51177 4.59621 -0.027712 -0.011996 0.023303
16.50431 11.46313 8.46207 0.080819 0.037875 -0.046925
15.91786 10.84295 6.89880 -0.079456 0.050412 0.159847
16.03443 12.61343 7.16590 0.013436 -0.115275 0.046994
17.81338 16.53152 6.84056 -0.001152 0.005000 -0.005675
17.89830 15.63421 8.37481 0.006498 -0.001946 0.001948
16.87235 15.04173 7.05474 0.002945 -0.005561 -0.005460
19.37563 15.04616 4.38296 0.000896 0.001456 -0.014826
20.70156 16.04576 7.51701 0.009416 0.023657 0.008198
19.40445 8.35170 5.06020 0.002489 -0.020612 -0.018940
20.23773 8.04501 7.33520 -0.000170 -0.026901 -0.014924
15.85990 5.78462 5.95014 -0.006920 -0.006349 -0.001256
16.86774 7.28242 4.26309 -0.000208 -0.001329 0.002344
15.84356 8.32894 8.48347 -0.010959 0.002532 -0.000023
16.44261 5.95281 8.55772 -0.003426 -0.017918 -0.002773
18.20932 8.69073 9.91119 -0.000113 -0.072757 -0.011569
18.82748 7.13313 9.88352 -0.039113 0.051221 -0.008076
18.90011 5.39074 4.23052 0.002973 0.003065 -0.011603
18.44771 4.41196 5.51018 -0.003706 -0.013163 0.004386
-----------------------------------------------------------------------------------
total drift: -0.014138 -0.023404 -0.016398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3743706901 eV
energy without entropy= -383.4250262820 energy(sigma->0) = -383.39125589
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.499 0.013 2.184
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.948
9 0.678 0.960 0.265 1.903
10 0.680 0.983 0.236 1.899
11 0.679 0.981 0.234 1.894
12 0.667 0.966 0.338 1.971
13 0.672 0.961 0.319 1.952
14 0.674 0.966 0.275 1.915
15 0.679 0.980 0.235 1.893
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.979 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.970 2.226 0.014 3.211
28 0.975 2.194 0.006 3.175
29 0.961 2.240 0.014 3.214
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 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 0.159 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.164
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 0.153
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 0.153
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 3.03 91.92
total amount of memory used by VASP MPI-rank0 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 672.758
User time (sec): 589.204
System time (sec): 83.554
Elapsed time (sec): 673.614
Maximum memory used (kb): 1293068.
Average memory used (kb): N/A
Minor page faults: 385254
Major page faults: 0
Voluntary context switches: 13420