iterations/neb0_image03_iter31_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 04:38:39
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.501- 56 1.10 57 1.10 55 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 67 1.49 68 1.50 29 1.70 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.610 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.608 0.384 0.658- 69 1.03 70 1.03 16 1.70
30 0.613 0.257 0.339- 72 1.01 71 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.469 0.578 0.414- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.573- 5 1.10
56 0.535 0.543 0.469- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.584- 16 1.50
69 0.615 0.433 0.674- 29 1.03
70 0.636 0.355 0.672- 29 1.03
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.380- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207773490 0.528222180 0.314034170
0.259632690 0.397966440 0.265385500
0.129469520 0.457036660 0.215296110
0.652633890 0.637751500 0.498564540
0.556232700 0.579952960 0.500599880
0.602558290 0.774744630 0.498416260
0.261614360 0.491122830 0.272156500
0.161074080 0.536696350 0.233079290
0.353097190 0.540509060 0.348460500
0.442138060 0.475842590 0.348601800
0.367457350 0.423270700 0.472816220
0.613192760 0.573848960 0.450988560
0.650209260 0.724339710 0.453700800
0.643351600 0.421220750 0.447286230
0.578390800 0.319832010 0.376826810
0.573336170 0.365644310 0.571886430
0.274166800 0.523929080 0.174164590
0.301696270 0.511534010 0.343085890
0.185540400 0.562557260 0.138787310
0.125766020 0.597813880 0.260242310
0.610403960 0.582203020 0.341271940
0.632927420 0.499174470 0.474970060
0.646133990 0.713411970 0.343174130
0.697770100 0.765736270 0.469404380
0.387832420 0.477539130 0.390049650
0.338293900 0.461083220 0.558259330
0.463770000 0.555795900 0.354273080
0.597975840 0.368946510 0.465164560
0.608193360 0.384318040 0.658002110
0.613389470 0.256870100 0.339190830
0.196111170 0.499655880 0.372522440
0.215603340 0.579085920 0.338096150
0.248711470 0.544459170 0.143592390
0.254450880 0.374923130 0.331178230
0.291343410 0.378957450 0.238584760
0.232853080 0.381002960 0.220586240
0.102955290 0.463297750 0.165228550
0.113894050 0.439362220 0.277482900
0.151823020 0.417153880 0.191715820
0.166999450 0.585683700 0.095669700
0.097348760 0.585399080 0.286116280
0.369557490 0.560552490 0.258618410
0.351960050 0.599329150 0.409551640
0.466286620 0.423606130 0.401433700
0.444277220 0.458256000 0.251927480
0.336020470 0.374166590 0.432420890
0.406951160 0.389043500 0.511948540
0.306675720 0.477559170 0.547101230
0.354259270 0.491571700 0.602071020
0.487111440 0.570360310 0.308994820
0.469358310 0.577926000 0.414357900
0.648412630 0.639156150 0.571618310
0.686717220 0.619049690 0.486095230
0.622956100 0.624316920 0.319172730
0.556269740 0.570249030 0.572811640
0.534544100 0.542556860 0.468795180
0.541604310 0.629674540 0.489216330
0.601780910 0.825173650 0.469030020
0.604612300 0.780293430 0.571366240
0.570473670 0.750598900 0.483311900
0.653888790 0.750887780 0.305197240
0.698074620 0.800786180 0.514090170
0.654812150 0.416129100 0.350405750
0.682524360 0.400827340 0.501984700
0.536610690 0.287891090 0.409628180
0.570213130 0.362676020 0.297191530
0.535991710 0.414897530 0.578203110
0.556150630 0.296017050 0.583516030
0.615051650 0.433256500 0.673642710
0.635713210 0.355186650 0.671960120
0.637890540 0.268133020 0.295000390
0.622811580 0.219278830 0.380231710
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)
0.20777349 0.52822218 0.31403417
0.25963269 0.39796644 0.26538550
0.12946952 0.45703666 0.21529611
0.65263389 0.63775150 0.49856454
0.55623270 0.57995296 0.50059988
0.60255829 0.77474463 0.49841626
0.26161436 0.49112283 0.27215650
0.16107408 0.53669635 0.23307929
0.35309719 0.54050906 0.34846050
0.44213806 0.47584259 0.34860180
0.36745735 0.42327070 0.47281622
0.61319276 0.57384896 0.45098856
0.65020926 0.72433971 0.45370080
0.64335160 0.42122075 0.44728623
0.57839080 0.31983201 0.37682681
0.57333617 0.36564431 0.57188643
0.27416680 0.52392908 0.17416459
0.30169627 0.51153401 0.34308589
0.18554040 0.56255726 0.13878731
0.12576602 0.59781388 0.26024231
0.61040396 0.58220302 0.34127194
0.63292742 0.49917447 0.47497006
0.64613399 0.71341197 0.34317413
0.69777010 0.76573627 0.46940438
0.38783242 0.47753913 0.39004965
0.33829390 0.46108322 0.55825933
0.46377000 0.55579590 0.35427308
0.59797584 0.36894651 0.46516456
0.60819336 0.38431804 0.65800211
0.61338947 0.25687010 0.33919083
0.19611117 0.49965588 0.37252244
0.21560334 0.57908592 0.33809615
0.24871147 0.54445917 0.14359239
0.25445088 0.37492313 0.33117823
0.29134341 0.37895745 0.23858476
0.23285308 0.38100296 0.22058624
0.10295529 0.46329775 0.16522855
0.11389405 0.43936222 0.27748290
0.15182302 0.41715388 0.19171582
0.16699945 0.58568370 0.09566970
0.09734876 0.58539908 0.28611628
0.36955749 0.56055249 0.25861841
0.35196005 0.59932915 0.40955164
0.46628662 0.42360613 0.40143370
0.44427722 0.45825600 0.25192748
0.33602047 0.37416659 0.43242089
0.40695116 0.38904350 0.51194854
0.30667572 0.47755917 0.54710123
0.35425927 0.49157170 0.60207102
0.48711144 0.57036031 0.30899482
0.46935831 0.57792600 0.41435790
0.64841263 0.63915615 0.57161831
0.68671722 0.61904969 0.48609523
0.62295610 0.62431692 0.31917273
0.55626974 0.57024903 0.57281164
0.53454410 0.54255686 0.46879518
0.54160431 0.62967454 0.48921633
0.60178091 0.82517365 0.46903002
0.60461230 0.78029343 0.57136624
0.57047367 0.75059890 0.48331190
0.65388879 0.75088778 0.30519724
0.69807462 0.80078618 0.51409017
0.65481215 0.41612910 0.35040575
0.68252436 0.40082734 0.50198470
0.53661069 0.28789109 0.40962818
0.57021313 0.36267602 0.29719153
0.53599171 0.41489753 0.57820311
0.55615063 0.29601705 0.58351603
0.61505165 0.43325650 0.67364271
0.63571321 0.35518665 0.67196012
0.63789054 0.26813302 0.29500039
0.62281158 0.21927883 0.38023171
position of ions in cartesian coordinates (Angst):
6.23320470 10.56444360 4.71051255
7.78898070 7.95932880 3.98078250
3.88408560 9.14073320 3.22944165
19.57901670 12.75503000 7.47846810
16.68698100 11.59905920 7.50899820
18.07674870 15.49489260 7.47624390
7.84843080 9.82245660 4.08234750
4.83222240 10.73392700 3.49618935
10.59291570 10.81018120 5.22690750
13.26414180 9.51685180 5.22902700
11.02372050 8.46541400 7.09224330
18.39578280 11.47697920 6.76482840
19.50627780 14.48679420 6.80551200
19.30054800 8.42441500 6.70929345
17.35172400 6.39664020 5.65240215
17.20008510 7.31288620 8.57829645
8.22500400 10.47858160 2.61246885
9.05088810 10.23068020 5.14628835
5.56621200 11.25114520 2.08180965
3.77298060 11.95627760 3.90363465
18.31211880 11.64406040 5.11907910
18.98782260 9.98348940 7.12455090
19.38401970 14.26823940 5.14761195
20.93310300 15.31472540 7.04106570
11.63497260 9.55078260 5.85074475
10.14881700 9.22166440 8.37388995
13.91310000 11.11591800 5.31409620
17.93927520 7.37893020 6.97746840
18.24580080 7.68636080 9.87003165
18.40168410 5.13740200 5.08786245
5.88333510 9.99311760 5.58783660
6.46810020 11.58171840 5.07144225
7.46134410 10.88918340 2.15388585
7.63352640 7.49846260 4.96767345
8.74030230 7.57914900 3.57877140
6.98559240 7.62005920 3.30879360
3.08865870 9.26595500 2.47842825
3.41682150 8.78724440 4.16224350
4.55469060 8.34307760 2.87573730
5.00998350 11.71367400 1.43504550
2.92046280 11.70798160 4.29174420
11.08672470 11.21104980 3.87927615
10.55880150 11.98658300 6.14327460
13.98859860 8.47212260 6.02150550
13.32831660 9.16512000 3.77891220
10.08061410 7.48333180 6.48631335
12.20853480 7.78087000 7.67922810
9.20027160 9.55118340 8.20651845
10.62777810 9.83143400 9.03106530
14.61334320 11.40720620 4.63492230
14.08074930 11.55852000 6.21536850
19.45237890 12.78312300 8.57427465
20.60151660 12.38099380 7.29142845
18.68868300 12.48633840 4.78759095
16.68809220 11.40498060 8.59217460
16.03632300 10.85113720 7.03192770
16.24812930 12.59349080 7.33824495
18.05342730 16.50347300 7.03545030
18.13836900 15.60586860 8.57049360
17.11421010 15.01197800 7.24967850
19.61666370 15.01775560 4.57795860
20.94223860 16.01572360 7.71135255
19.64436450 8.32258200 5.25608625
20.47573080 8.01654680 7.52977050
16.09832070 5.75782180 6.14442270
17.10639390 7.25352040 4.45787295
16.07975130 8.29795060 8.67304665
16.68451890 5.92034100 8.75274045
18.45154950 8.66513000 10.10464065
19.07139630 7.10373300 10.07940180
19.13671620 5.36266040 4.42500585
18.68434740 4.38557660 5.70347565
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2386
Maximum index for augmentation-charges 1421 (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) : 0.1448455E+04 (-0.4419393E+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 = 14191.42865778
-Hartree energ DENC = -19710.08237292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82650486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00029738
eigenvalues EBANDS = -1102.56801794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.45502135 eV
energy without entropy = 1448.45472397 energy(sigma->0) = 1448.45492222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223857E+04 (-0.1147981E+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 = 14191.42865778
-Hartree energ DENC = -19710.08237292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82650486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03332667
eigenvalues EBANDS = -2326.45759914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.59846944 eV
energy without entropy = 224.56514277 energy(sigma->0) = 224.58736055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870411E+03 (-0.5833891E+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 = 14191.42865778
-Hartree energ DENC = -19710.08237292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82650486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02642161
eigenvalues EBANDS = -2913.49175992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.44259639 eV
energy without entropy = -362.46901801 energy(sigma->0) = -362.45140360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7090036E+02 (-0.7067009E+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 = 14191.42865778
-Hartree energ DENC = -19710.08237292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82650486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03903372
eigenvalues EBANDS = -2984.40473060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.34295497 eV
energy without entropy = -433.38198869 energy(sigma->0) = -433.35596621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591303E+01 (-0.1588611E+01)
number of electron 184.0000020 magnetization
augmentation part 8.2823471 magnetization
Broyden mixing:
rms(total) = 0.42599E+01 rms(broyden)= 0.42574E+01
rms(prec ) = 0.44199E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -19710.08237292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.82650486
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926357
eigenvalues EBANDS = -2985.99626313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93425765 eV
energy without entropy = -434.97352122 energy(sigma->0) = -434.94734551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4589626E+02 (-0.1478766E+02)
number of electron 184.0000021 magnetization
augmentation part 6.3898923 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20138.57881576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11220320
PAW double counting = 10123.94905517 -9978.45526571
entropy T*S EENTRO = 0.04780430
eigenvalues EBANDS = -2531.78333791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03799334 eV
energy without entropy = -389.08579763 energy(sigma->0) = -389.05392810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445993E+01 (-0.1366326E+01)
number of electron 184.0000020 magnetization
augmentation part 6.0973397 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20281.57609101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31768100
PAW double counting = 15020.45188072 -14875.67858782
entropy T*S EENTRO = 0.02668518
eigenvalues EBANDS = -2392.80393147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59200002 eV
energy without entropy = -385.61868520 energy(sigma->0) = -385.60089508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1468147E+01 (-0.2131132E+00)
number of electron 184.0000020 magnetization
augmentation part 6.1943632 magnetization
Broyden mixing:
rms(total) = 0.43282E+00 rms(broyden)= 0.43275E+00
rms(prec ) = 0.45228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.2762 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20354.60818462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28329660
PAW double counting = 17238.18679658 -17093.62151777
entropy T*S EENTRO = 0.03784133
eigenvalues EBANDS = -2322.07244814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12385264 eV
energy without entropy = -384.16169398 energy(sigma->0) = -384.13646642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5400671E+00 (-0.1699350E+00)
number of electron 184.0000019 magnetization
augmentation part 6.1655860 magnetization
Broyden mixing:
rms(total) = 0.13635E+00 rms(broyden)= 0.13619E+00
rms(prec ) = 0.15479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
2.2892 1.0906 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20437.65503724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48930404
PAW double counting = 18931.76879552 -18787.51350550
entropy T*S EENTRO = 0.02287995
eigenvalues EBANDS = -2242.36658569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58378553 eV
energy without entropy = -383.60666548 energy(sigma->0) = -383.59141218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7026037E-01 (-0.2685640E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1577811 magnetization
Broyden mixing:
rms(total) = 0.10323E+00 rms(broyden)= 0.10305E+00
rms(prec ) = 0.12013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.3100 1.0850 1.0395 0.7735 0.7735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20453.84384475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89772234
PAW double counting = 18987.33132687 -18843.04455720
entropy T*S EENTRO = 0.03412984
eigenvalues EBANDS = -2226.55866565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51352516 eV
energy without entropy = -383.54765500 energy(sigma->0) = -383.52490177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1969623E-01 (-0.2875083E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1532508 magnetization
Broyden mixing:
rms(total) = 0.97647E-01 rms(broyden)= 0.97459E-01
rms(prec ) = 0.11514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
2.2485 1.3285 1.0981 1.0981 0.9128 0.3854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20463.13559854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10960125
PAW double counting = 19012.39001579 -18868.07890591
entropy T*S EENTRO = 0.03749518
eigenvalues EBANDS = -2217.48680006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49382893 eV
energy without entropy = -383.53132411 energy(sigma->0) = -383.50632732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2512607E-01 (-0.2350334E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1574193 magnetization
Broyden mixing:
rms(total) = 0.90940E-01 rms(broyden)= 0.90682E-01
rms(prec ) = 0.10421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
2.0735 1.8795 1.0628 1.0628 0.7397 0.7397 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20477.86770496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33199192
PAW double counting = 18994.76698442 -18850.39907701
entropy T*S EENTRO = 0.04304222
eigenvalues EBANDS = -2203.01430283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46870286 eV
energy without entropy = -383.51174508 energy(sigma->0) = -383.48305027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1789360E-01 (-0.1581928E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1520901 magnetization
Broyden mixing:
rms(total) = 0.63908E-01 rms(broyden)= 0.63636E-01
rms(prec ) = 0.76538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1076
2.1431 2.1431 1.0912 1.0912 0.7350 0.7350 0.4609 0.4609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20487.67147594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51371743
PAW double counting = 18985.74712736 -18841.35755572
entropy T*S EENTRO = 0.04284381
eigenvalues EBANDS = -2193.39582958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45080926 eV
energy without entropy = -383.49365307 energy(sigma->0) = -383.46509053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1128929E-01 (-0.2333171E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1504014 magnetization
Broyden mixing:
rms(total) = 0.32062E-01 rms(broyden)= 0.31923E-01
rms(prec ) = 0.43085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.6236 2.6236 1.1042 1.1042 0.9022 0.9022 0.8330 0.4196 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20499.70897531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71127156
PAW double counting = 18979.50530579 -18835.08976403
entropy T*S EENTRO = 0.04015959
eigenvalues EBANDS = -2181.56788096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43951997 eV
energy without entropy = -383.47967957 energy(sigma->0) = -383.45290651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2312157E-02 (-0.1492399E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1483898 magnetization
Broyden mixing:
rms(total) = 0.18674E-01 rms(broyden)= 0.18628E-01
rms(prec ) = 0.26239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.9763 2.5849 1.1308 1.1308 1.0435 0.9200 0.9200 0.5431 0.4422 0.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20518.73981977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98194515
PAW double counting = 18954.75980051 -18810.30742076
entropy T*S EENTRO = 0.03900974
eigenvalues EBANDS = -2162.84108607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43720782 eV
energy without entropy = -383.47621756 energy(sigma->0) = -383.45021106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5237000E-02 (-0.5715558E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1472371 magnetization
Broyden mixing:
rms(total) = 0.18854E-01 rms(broyden)= 0.18839E-01
rms(prec ) = 0.24084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
3.4209 2.5217 0.9983 0.9983 1.1357 1.1357 1.0129 0.7419 0.7419 0.4240
0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20525.97309306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06020640
PAW double counting = 18943.04224322 -18798.58364939
entropy T*S EENTRO = 0.03944404
eigenvalues EBANDS = -2155.69795941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44244482 eV
energy without entropy = -383.48188886 energy(sigma->0) = -383.45559283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8219378E-02 (-0.2623906E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1463614 magnetization
Broyden mixing:
rms(total) = 0.13548E-01 rms(broyden)= 0.13511E-01
rms(prec ) = 0.17589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
3.8485 2.4623 1.3881 1.1019 1.1019 1.1687 1.1687 0.8229 0.8229 0.6060
0.4305 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20533.59163598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11899444
PAW double counting = 18927.54101878 -18783.07407855
entropy T*S EENTRO = 0.03921737
eigenvalues EBANDS = -2148.15454364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45066420 eV
energy without entropy = -383.48988157 energy(sigma->0) = -383.46373665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9329734E-02 (-0.2046039E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1462322 magnetization
Broyden mixing:
rms(total) = 0.72316E-02 rms(broyden)= 0.72013E-02
rms(prec ) = 0.99822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
4.4866 2.4952 2.2487 1.2915 1.0456 1.0456 1.0431 1.0431 0.8667 0.8667
0.6045 0.4304 0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20539.66532624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15976841
PAW double counting = 18922.36911504 -18777.90136887
entropy T*S EENTRO = 0.03930323
eigenvalues EBANDS = -2142.13184887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45999393 eV
energy without entropy = -383.49929716 energy(sigma->0) = -383.47309501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1127048E-01 (-0.1610603E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1459466 magnetization
Broyden mixing:
rms(total) = 0.58572E-02 rms(broyden)= 0.58493E-02
rms(prec ) = 0.73209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
5.8222 2.7369 2.4132 1.1145 1.1145 1.2902 1.1016 1.1016 0.8517 0.8517
0.7890 0.6176 0.4307 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20544.93932860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17419970
PAW double counting = 18919.51699689 -18775.04988270
entropy T*S EENTRO = 0.03908534
eigenvalues EBANDS = -2136.88269842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47126441 eV
energy without entropy = -383.51034975 energy(sigma->0) = -383.48429286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6091268E-02 (-0.8740548E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1461192 magnetization
Broyden mixing:
rms(total) = 0.61301E-02 rms(broyden)= 0.61148E-02
rms(prec ) = 0.68852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4422
5.9319 2.8042 2.4906 1.1123 1.1123 1.1785 1.1446 1.1446 0.8734 0.8734
0.7734 0.7734 0.4308 0.4308 0.5583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20547.52220210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17997902
PAW double counting = 18919.09723062 -18774.62916119
entropy T*S EENTRO = 0.03913980
eigenvalues EBANDS = -2134.31270521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47735568 eV
energy without entropy = -383.51649548 energy(sigma->0) = -383.49040228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3759470E-02 (-0.1711766E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1460112 magnetization
Broyden mixing:
rms(total) = 0.42942E-02 rms(broyden)= 0.42912E-02
rms(prec ) = 0.49250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
6.4255 3.0694 2.4830 1.6088 1.6088 1.0409 1.0409 1.1943 0.9483 0.9483
0.8344 0.8344 0.8265 0.4308 0.4308 0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20548.03540887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17773790
PAW double counting = 18924.36127931 -18779.89382576
entropy T*S EENTRO = 0.03908959
eigenvalues EBANDS = -2133.80035070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48111515 eV
energy without entropy = -383.52020474 energy(sigma->0) = -383.49414502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5142257E-02 (-0.4871800E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1461631 magnetization
Broyden mixing:
rms(total) = 0.30833E-02 rms(broyden)= 0.30749E-02
rms(prec ) = 0.34545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
6.9995 3.2118 2.3831 1.8341 1.3980 1.1302 1.1302 1.1669 0.9119 0.9119
0.8498 0.8498 0.8499 0.8499 0.4308 0.4308 0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20548.70710261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16922529
PAW double counting = 18930.16964787 -18785.70095657
entropy T*S EENTRO = 0.03904466
eigenvalues EBANDS = -2133.12647942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48625741 eV
energy without entropy = -383.52530207 energy(sigma->0) = -383.49927229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1111566E-02 (-0.4383428E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1460585 magnetization
Broyden mixing:
rms(total) = 0.24984E-02 rms(broyden)= 0.24972E-02
rms(prec ) = 0.27691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
7.2681 3.2215 2.2083 2.2083 1.2442 1.2442 1.2828 1.2828 1.0146 1.0146
0.8752 0.8752 0.8516 0.8165 0.8165 0.5945 0.4308 0.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20548.90558548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16749828
PAW double counting = 18929.91539444 -18785.44624604
entropy T*S EENTRO = 0.03904097
eigenvalues EBANDS = -2132.92783453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48736898 eV
energy without entropy = -383.52640995 energy(sigma->0) = -383.50038263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9133544E-03 (-0.6430627E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1459574 magnetization
Broyden mixing:
rms(total) = 0.11601E-02 rms(broyden)= 0.11556E-02
rms(prec ) = 0.14038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
7.5828 4.0121 2.3785 2.3785 1.3899 1.0607 1.0607 1.1166 1.1166 1.1784
1.1784 0.8901 0.8901 0.8432 0.8432 0.8556 0.4308 0.4308 0.5957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20548.97134750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16497137
PAW double counting = 18928.73219708 -18784.26265577
entropy T*S EENTRO = 0.03901251
eigenvalues EBANDS = -2132.86082338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48828233 eV
energy without entropy = -383.52729484 energy(sigma->0) = -383.50128650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1261837E-02 (-0.4904984E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1458927 magnetization
Broyden mixing:
rms(total) = 0.88562E-03 rms(broyden)= 0.88461E-03
rms(prec ) = 0.10271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
7.9578 4.2191 2.5167 2.5167 1.3825 1.3825 1.0769 1.0769 1.1194 1.1194
0.9976 0.9976 1.0678 0.8510 0.8510 0.8673 0.8673 0.4308 0.4308 0.5950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20549.06509524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16262833
PAW double counting = 18930.07987616 -18785.61068251
entropy T*S EENTRO = 0.03900349
eigenvalues EBANDS = -2132.76563778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48954417 eV
energy without entropy = -383.52854766 energy(sigma->0) = -383.50254533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5225312E-03 (-0.1821391E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1459186 magnetization
Broyden mixing:
rms(total) = 0.61269E-03 rms(broyden)= 0.61222E-03
rms(prec ) = 0.70490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
8.1498 4.9051 2.5422 2.5422 1.6664 1.6664 1.0203 1.0203 1.0615 1.0615
1.2257 1.0907 1.0907 0.8651 0.8651 0.8326 0.8326 0.8417 0.4308 0.4308
0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20549.13340509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16236052
PAW double counting = 18929.32891040 -18784.85957662
entropy T*S EENTRO = 0.03900126
eigenvalues EBANDS = -2132.69772055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49006670 eV
energy without entropy = -383.52906796 energy(sigma->0) = -383.50306712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2758836E-03 (-0.7958173E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1458974 magnetization
Broyden mixing:
rms(total) = 0.24880E-03 rms(broyden)= 0.24759E-03
rms(prec ) = 0.31969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6823
8.3207 5.1915 2.6509 2.6509 1.8327 1.8327 1.0691 1.0691 1.3610 1.0835
1.0835 1.1073 1.1073 0.4308 0.4308 0.8793 0.8793 0.8290 0.8290 0.9176
0.8598 0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20549.14256456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16178650
PAW double counting = 18929.08157207 -18784.61240166
entropy T*S EENTRO = 0.03900748
eigenvalues EBANDS = -2132.68810578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49034258 eV
energy without entropy = -383.52935006 energy(sigma->0) = -383.50334507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1898062E-03 (-0.1006305E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1458745 magnetization
Broyden mixing:
rms(total) = 0.36849E-03 rms(broyden)= 0.36819E-03
rms(prec ) = 0.39631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7023
8.5297 5.5397 3.0979 2.6049 1.8010 1.8010 1.4236 1.4236 1.0271 1.0271
1.0620 1.0620 0.4308 0.4308 1.0519 1.0519 0.8734 0.8734 0.8447 0.8447
0.5953 0.9263 0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20549.16909491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16199373
PAW double counting = 18928.33708345 -18783.86792213
entropy T*S EENTRO = 0.03900770
eigenvalues EBANDS = -2132.66196361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49053239 eV
energy without entropy = -383.52954009 energy(sigma->0) = -383.50353496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6117150E-04 (-0.2377031E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1458778 magnetization
Broyden mixing:
rms(total) = 0.31815E-03 rms(broyden)= 0.31808E-03
rms(prec ) = 0.34018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7367
8.6550 5.8141 3.4325 2.4870 2.1223 1.7005 1.7005 1.6168 1.0583 1.0583
1.0786 1.0786 0.4308 0.4308 1.0572 1.0572 1.0167 1.0167 0.8748 0.8748
0.8420 0.8420 0.8395 0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20549.17722517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16178886
PAW double counting = 18928.20397319 -18783.73480700
entropy T*S EENTRO = 0.03900221
eigenvalues EBANDS = -2132.65368903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49059356 eV
energy without entropy = -383.52959577 energy(sigma->0) = -383.50359430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4802690E-04 (-0.3667028E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1459180 magnetization
Broyden mixing:
rms(total) = 0.14833E-03 rms(broyden)= 0.14810E-03
rms(prec ) = 0.16137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
8.7249 6.0284 3.5910 2.4846 2.4846 1.6737 1.6737 1.0623 1.0623 1.2527
1.2527 1.0659 1.0659 1.0949 1.0949 0.4308 0.4308 1.0717 0.8754 0.8754
0.8258 0.8258 0.5953 0.8434 0.7893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20549.19086848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16190904
PAW double counting = 18928.42620105 -18783.95708425
entropy T*S EENTRO = 0.03899764
eigenvalues EBANDS = -2132.64015995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49064159 eV
energy without entropy = -383.52963923 energy(sigma->0) = -383.50364080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9834417E-05 (-0.1014496E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1459180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.42865778
-Hartree energ DENC = -20549.19420001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16199850
PAW double counting = 18928.45384795 -18783.98477308
entropy T*S EENTRO = 0.03899924
eigenvalues EBANDS = -2132.63688740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49065142 eV
energy without entropy = -383.52965066 energy(sigma->0) = -383.50365117
--------------------------------------------------------------------------------------------------------
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 -57.5716 2 -57.4057 3 -57.9594 4 -57.6640 5 -57.5719
6 -58.0359 7 -93.0500 8 -93.5110 9 -93.0005 10 -92.7355
11 -92.7269 12 -93.1918 13 -93.5881 14 -93.1625 15 -92.7986
16 -92.8753 17 -79.3520 18 -79.6719 19 -80.4222 20 -80.2354
21 -79.5181 22 -79.8491 23 -80.5050 24 -80.3090 25 -71.9115
26 -72.1676 27 -72.1828 28 -71.9454 29 -72.4682 30 -72.2285
31 -41.6882 32 -41.5946 33 -43.3906 34 -41.2022 35 -41.1584
36 -41.2625 37 -41.7556 38 -41.7913 39 -41.7253 40 -44.7441
41 -44.6803 42 -39.6980 43 -39.6895 44 -39.6452 45 -39.7168
46 -39.6841 47 -39.7650 48 -42.8648 49 -42.8997 50 -42.8528
51 -42.9062 52 -41.7902 53 -41.6978 54 -43.5543 55 -41.3945
56 -41.3275 57 -41.4824 58 -41.8274 59 -41.8584 60 -41.8049
61 -44.8347 62 -44.7404 63 -39.9176 64 -39.8928 65 -39.8270
66 -39.8068 67 -39.7773 68 -39.8441 69 -43.0611 70 -43.0237
71 -42.9799 72 -43.0335
E-fermi : -5.1261 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0706 2.00000
2 -24.9978 2.00000
3 -24.5230 2.00000
4 -24.4412 2.00000
5 -24.1819 2.00000
6 -24.0302 2.00000
7 -23.6740 2.00000
8 -23.5011 2.00000
9 -20.6099 2.00000
10 -20.4542 2.00000
11 -20.3780 2.00000
12 -20.2669 2.00000
13 -19.5706 2.00000
14 -19.4724 2.00000
15 -17.3106 2.00000
16 -17.2176 2.00000
17 -16.8204 2.00000
18 -16.6880 2.00000
19 -16.4158 2.00000
20 -16.2611 2.00000
21 -13.7347 2.00000
22 -13.5745 2.00000
23 -13.3929 2.00000
24 -13.1957 2.00000
25 -12.8186 2.00000
26 -12.7533 2.00000
27 -12.5664 2.00000
28 -12.4998 2.00000
29 -12.2737 2.00000
30 -12.0993 2.00000
31 -11.7407 2.00000
32 -11.5823 2.00000
33 -11.4545 2.00000
34 -11.3993 2.00000
35 -11.3028 2.00000
36 -11.2552 2.00000
37 -10.6124 2.00000
38 -10.4776 2.00000
39 -10.2675 2.00000
40 -10.1594 2.00000
41 -10.0232 2.00000
42 -9.9134 2.00000
43 -9.8647 2.00000
44 -9.7733 2.00000
45 -9.6759 2.00000
46 -9.6394 2.00000
47 -9.5371 2.00000
48 -9.4890 2.00000
49 -9.4275 2.00000
50 -9.3635 2.00000
51 -9.3044 2.00000
52 -9.2291 2.00000
53 -9.1466 2.00000
54 -9.1016 2.00000
55 -9.0576 2.00000
56 -8.9080 2.00000
57 -8.8247 2.00000
58 -8.6969 2.00000
59 -8.6786 2.00000
60 -8.6048 2.00000
61 -8.4636 2.00000
62 -8.4174 2.00000
63 -8.2456 2.00000
64 -8.1555 2.00000
65 -8.1241 2.00000
66 -8.0492 2.00000
67 -7.9492 2.00000
68 -7.8991 2.00000
69 -7.8664 2.00000
70 -7.7817 2.00000
71 -7.5493 2.00000
72 -7.4448 2.00000
73 -7.4339 2.00000
74 -7.3305 2.00000
75 -7.2144 2.00000
76 -7.1024 2.00000
77 -7.0337 2.00000
78 -7.0170 2.00000
79 -6.8922 2.00000
80 -6.8126 2.00000
81 -6.7857 2.00000
82 -6.7262 2.00000
83 -6.7065 2.00000
84 -6.5408 2.00000
85 -6.1309 2.00000
86 -6.0716 2.00000
87 -5.9260 2.00000
88 -5.8463 2.00000
89 -5.5859 2.00542
90 -5.3409 2.06241
91 -5.2999 2.01128
92 -5.2664 1.92088
93 -0.8439 -0.00000
94 -0.7551 -0.00000
95 -0.4192 -0.00000
96 -0.3090 -0.00000
97 -0.1973 -0.00000
98 -0.1174 -0.00000
99 -0.0473 -0.00000
100 -0.0206 -0.00000
101 0.1581 -0.00000
102 0.2326 0.00000
103 0.2828 0.00000
104 0.3567 0.00000
105 0.3855 0.00000
106 0.3987 0.00000
107 0.5071 0.00000
108 0.5174 0.00000
109 0.5591 0.00000
110 0.6187 0.00000
111 0.6477 0.00000
112 0.6563 0.00000
113 0.6748 0.00000
114 0.7080 0.00000
115 0.7543 0.00000
116 0.7681 0.00000
117 0.8098 0.00000
118 0.8184 0.00000
119 0.8276 0.00000
120 0.8545 0.00000
121 0.9059 0.00000
122 0.9160 0.00000
123 0.9294 0.00000
124 1.0528 0.00000
125 1.0595 0.00000
126 1.0746 0.00000
127 1.0926 0.00000
128 1.1186 0.00000
129 1.1607 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -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 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.250 -3.071 0.102 0.201 -0.039 0.015 0.031 -0.006
-3.071 1.329 -0.077 -0.159 0.038 -0.008 -0.017 0.004
0.102 -0.077 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 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
-0.006 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 5016.89523 3841.58173 5332.93897 628.10056 -453.59957 1359.39207
Hartree 7004.11910 5974.85952 7570.22011 528.05334 -380.74928 1310.89694
E(xc) -723.79070 -724.04690 -723.86491 0.27017 -0.29752 -0.08770
Local -14012.77628-11806.20661-14869.83066 -1147.89146 812.49914 -2672.22909
n-local -65.15554 -62.86749 -64.36807 0.05524 -0.19572 -1.24546
augment 10.95687 10.20657 10.05495 -0.36083 1.47138 -0.03728
Kinetic 2745.97819 2742.27620 2721.06436 -7.58333 20.81393 3.94558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0103802 -11.4342280 -11.0224929 0.6436935 -0.0576352 0.6350603
in kB -1.9600646 -2.0355179 -1.9622209 0.1145901 -0.0102602 0.1130532
external PRESSURE = -1.9859345 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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-.348E+02 -.891E+02 0.868E+02 0.368E+02 0.954E+02 -.919E+02 -.199E+01 -.630E+01 0.506E+01 0.656E-05 -.138E-04 -.820E-04
-.370E+02 -.902E+02 -.710E+02 0.373E+02 0.962E+02 0.767E+02 -.327E+00 -.603E+01 -.567E+01 -.378E-04 -.551E-04 0.233E-04
-.463E+02 0.150E+02 0.512E+02 0.470E+02 -.152E+02 -.542E+02 -.714E+00 0.160E+00 0.298E+01 0.291E-04 0.593E-04 -.277E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.265E+02 0.209E+02 -.244E+01 0.845E+00 -.170E+01 0.147E-04 0.280E-05 0.116E-04
0.374E+02 0.436E+02 -.219E+00 -.400E+02 -.450E+02 0.121E+01 0.263E+01 0.134E+01 -.976E+00 -.114E-03 0.196E-04 0.257E-04
0.703E+01 0.132E+01 0.522E+02 -.756E+01 0.466E+00 -.547E+02 0.539E+00 -.178E+01 0.249E+01 -.631E-04 0.816E-04 -.529E-04
0.375E+02 -.274E+01 -.276E+02 -.398E+02 0.472E+01 0.278E+02 0.232E+01 -.200E+01 -.187E+00 -.631E-04 0.220E-04 0.459E-04
0.186E+02 0.570E+02 -.249E+02 -.196E+02 -.598E+02 0.253E+02 0.110E+01 0.285E+01 -.373E+00 -.291E-04 0.169E-04 0.235E-04
-.285E+02 -.570E+02 -.553E+02 0.297E+02 0.632E+02 0.569E+02 -.134E+01 -.664E+01 -.167E+01 -.138E-04 0.527E-04 0.363E-04
-.750E+02 0.560E+02 -.451E+02 0.799E+02 -.597E+02 0.464E+02 -.545E+01 0.390E+01 -.148E+01 0.177E-04 -.506E-05 0.107E-04
-.702E+02 0.113E+02 0.649E+02 0.754E+02 -.970E+01 -.698E+02 -.517E+01 -.158E+01 0.481E+01 0.853E-04 0.876E-04 -.686E-04
-.349E+02 0.835E+02 -.333E+02 0.370E+02 -.891E+02 0.378E+02 -.196E+01 0.548E+01 -.439E+01 0.180E-04 -.363E-04 0.107E-03
-----------------------------------------------------------------------------------------------
0.391E+02 -.587E+02 -.325E+02 0.242E-12 0.711E-13 0.355E-13 -.391E+02 0.587E+02 0.325E+02 -.166E-03 -.215E-02 0.266E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23320 10.56444 4.71051 -0.016815 -0.003294 -0.004064
7.78898 7.95933 3.98078 -0.016389 -0.005294 -0.004272
3.88409 9.14073 3.22944 -0.009150 0.002658 -0.003673
19.57902 12.75503 7.47847 0.022654 -0.018227 0.002700
16.68698 11.59906 7.50900 0.036277 -0.041466 0.025480
18.07675 15.49489 7.47624 0.009616 -0.002089 -0.002646
7.84843 9.82246 4.08235 0.073935 0.017982 0.059431
4.83222 10.73393 3.49619 0.003640 -0.003083 -0.000246
10.59292 10.81018 5.22691 0.069271 -0.006423 -0.005790
13.26414 9.51685 5.22903 -0.018541 0.002774 0.016400
11.02372 8.46541 7.09224 -0.000351 0.052372 -0.005700
18.39578 11.47698 6.76483 -0.039427 0.071972 -0.049622
19.50628 14.48679 6.80551 -0.021486 0.001563 -0.023155
19.30055 8.42442 6.70929 -0.046099 -0.035301 -0.097081
17.35172 6.39664 5.65240 0.084606 -0.172983 -0.130566
17.20009 7.31289 8.57830 -0.407545 -0.163749 -0.540262
8.22500 10.47858 2.61247 -0.022975 0.000891 -0.020340
9.05089 10.23068 5.14629 -0.107288 -0.029803 -0.052935
5.56621 11.25115 2.08181 -0.002633 0.005783 -0.005568
3.77298 11.95628 3.90363 -0.000584 0.004527 0.002133
18.31212 11.64406 5.11908 -0.001845 -0.015032 0.042190
18.98782 9.98349 7.12455 0.027852 -0.042132 0.036323
19.38402 14.26824 5.14761 -0.004743 -0.017811 0.031706
20.93310 15.31473 7.04107 0.020824 0.051721 0.038443
11.63497 9.55078 5.85074 -0.004830 -0.004036 0.000437
10.14882 9.22166 8.37389 -0.035050 -0.051305 -0.057352
13.91310 11.11592 5.31410 -0.013577 -0.009363 -0.000868
17.93928 7.37893 6.97747 0.049668 0.104038 0.215005
18.24580 7.68636 9.87003 0.970462 0.214140 0.625241
18.40168 5.13740 5.08786 -0.256157 0.285103 -0.041278
5.88334 9.99312 5.58784 0.007388 0.005081 -0.003593
6.46810 11.58172 5.07144 0.005103 -0.000467 -0.001437
7.46134 10.88918 2.15389 0.018065 -0.015603 0.009144
7.63353 7.49846 4.96767 -0.003492 -0.000351 0.000596
8.74030 7.57915 3.57877 0.001218 -0.007596 0.000197
6.98559 7.62006 3.30879 0.003361 -0.005026 0.006121
3.08866 9.26596 2.47843 0.006158 0.002165 0.002897
3.41682 8.78724 4.16224 -0.001540 0.001909 -0.001796
4.55469 8.34308 2.87574 -0.002269 -0.001771 -0.001242
5.00998 11.71367 1.43505 0.001007 0.000176 0.001810
2.92046 11.70798 4.29174 -0.002306 -0.003726 0.001913
11.08672 11.21105 3.87928 -0.005568 0.003874 0.009964
10.55880 11.98658 6.14327 -0.005474 0.002707 0.005405
13.98860 8.47212 6.02151 -0.003240 0.007851 -0.016098
13.32832 9.16512 3.77891 -0.006897 -0.011521 -0.005265
10.08061 7.48333 6.48631 -0.009826 -0.012624 0.000454
12.20853 7.78087 7.67923 0.006453 -0.008983 0.006485
9.20027 9.55118 8.20652 0.018382 -0.006120 0.002813
10.62778 9.83143 9.03107 0.019390 0.034946 0.031840
14.61334 11.40721 4.63492 0.003716 0.000702 0.001786
14.08075 11.55852 6.21537 -0.015444 0.000705 -0.037032
19.45238 12.78312 8.57427 0.013336 0.009582 0.006025
20.60152 12.38099 7.29143 0.005594 0.010767 0.004871
18.68868 12.48634 4.78759 -0.001204 0.005496 0.004679
16.68809 11.40498 8.59217 0.015024 0.009666 -0.003046
16.03632 10.85114 7.03193 -0.009456 -0.003897 0.019672
16.24813 12.59349 7.33824 -0.013119 0.019204 -0.001975
18.05343 16.50347 7.03545 -0.000620 0.001943 -0.001517
18.13837 15.60587 8.57049 0.004773 0.000775 -0.004951
17.11421 15.01198 7.24968 0.002368 -0.000734 -0.002944
19.61666 15.01776 4.57796 0.009035 0.020632 -0.015962
20.94224 16.01572 7.71135 0.001479 -0.024860 -0.026617
19.64436 8.32258 5.25609 0.005658 0.004406 0.031639
20.47573 8.01655 7.52977 0.014044 -0.002883 0.025632
16.09832 5.75782 6.14442 -0.009954 0.005138 0.014182
17.10639 7.25352 4.45787 0.001865 0.003377 0.011136
16.07975 8.29795 8.67305 0.030100 -0.020979 0.014597
16.68452 5.92034 8.75274 0.031225 0.048289 0.014108
18.45155 8.66513 10.10464 -0.133908 -0.377441 -0.098920
19.07140 7.10373 10.07940 -0.486804 0.285415 -0.127659
19.13672 5.36266 4.42501 0.069317 0.006847 -0.054569
18.68435 4.38558 5.70348 0.073741 -0.181204 0.126586
-----------------------------------------------------------------------------------
total drift: 0.027997 -0.037147 0.019935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4906514202 eV
energy without entropy= -383.5296506643 energy(sigma->0) = -383.50365117
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
5 0.673 1.506 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.332 1.958
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.267 1.905
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.894
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.678 0.980 0.235 1.894
16 0.680 0.984 0.240 1.904
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.979 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.230 0.013 3.207
30 0.964 2.236 0.014 3.213
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 0.154
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 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.160 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 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 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 0.152
68 0.151 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.157 0.004 0.000 0.161
71 0.161 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 704.745
User time (sec): 628.562
System time (sec): 76.183
Elapsed time (sec): 705.632
Maximum memory used (kb): 1292704.
Average memory used (kb): N/A
Minor page faults: 377720
Major page faults: 0
Voluntary context switches: 12884