iterations/neb0_image08_iter52_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 08:59:28
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 0.224 0.525 0.340- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.276 0.395 0.293- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.650 0.643 0.473- 52 1.10 53 1.11 12 1.85 13 1.89
5 0.560 0.583 0.515- 55 1.10 57 1.11 56 1.13 12 1.87
6 0.587 0.777 0.471- 59 1.10 60 1.10 58 1.11 13 1.91
7 0.277 0.488 0.299- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.178 0.534 0.260- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.367 0.536 0.373- 42 1.49 43 1.52 18 1.64 25 1.74
10 0.447 0.466 0.347- 45 1.48 44 1.53 25 1.73 27 1.87
11 0.383 0.419 0.499- 47 1.51 46 1.52 26 1.73 25 1.73
12 0.608 0.580 0.436- 21 1.63 22 1.64 4 1.85 5 1.87
13 0.637 0.729 0.426- 23 1.67 24 1.69 4 1.89 6 1.91
14 0.628 0.424 0.421- 64 1.49 63 1.51 22 1.63 28 1.76
15 0.562 0.323 0.351- 66 1.50 65 1.50 30 1.73 28 1.74
16 0.557 0.368 0.546- 67 1.50 68 1.50 29 1.72 28 1.78
17 0.290 0.519 0.200- 33 0.98 7 1.66
18 0.315 0.512 0.372- 9 1.64 7 1.65
19 0.202 0.561 0.166- 40 0.97 8 1.67
20 0.142 0.594 0.288- 41 0.97 8 1.66
21 0.590 0.589 0.335- 54 0.97 12 1.63
22 0.624 0.502 0.448- 14 1.63 12 1.64
23 0.631 0.717 0.316- 61 0.97 13 1.67
24 0.683 0.776 0.439- 62 0.97 13 1.69
25 0.399 0.468 0.410- 10 1.73 11 1.73 9 1.74
26 0.354 0.457 0.586- 48 1.02 49 1.02 11 1.73
27 0.448 0.558 0.321- 50 1.10 51 1.20 10 1.87
28 0.582 0.372 0.438- 15 1.74 14 1.76 16 1.78
29 0.594 0.387 0.632- 69 1.00 70 1.00 16 1.72
30 0.596 0.260 0.312- 72 1.02 71 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.233 0.576 0.365- 1 1.11
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.371 0.358- 2 1.10
35 0.308 0.376 0.266- 2 1.10
36 0.250 0.378 0.248- 2 1.10
37 0.120 0.461 0.192- 3 1.10
38 0.131 0.437 0.304- 3 1.10
39 0.168 0.414 0.219- 3 1.10
40 0.183 0.583 0.123- 19 0.97
41 0.114 0.581 0.314- 20 0.97
42 0.382 0.556 0.282- 9 1.49
43 0.369 0.596 0.436- 9 1.52
44 0.482 0.438 0.412- 10 1.53
45 0.454 0.430 0.262- 10 1.48
46 0.351 0.367 0.464- 11 1.52
47 0.423 0.386 0.539- 11 1.51
48 0.323 0.475 0.575- 26 1.02
49 0.370 0.489 0.629- 26 1.02
50 0.484 0.565 0.317- 27 1.10
51 0.430 0.589 0.380- 27 1.20
52 0.639 0.644 0.543- 4 1.10
53 0.686 0.633 0.466- 4 1.11
54 0.602 0.624 0.297- 21 0.97
55 0.564 0.593 0.587- 5 1.10
56 0.554 0.529 0.498- 5 1.13
57 0.535 0.617 0.484- 5 1.11
58 0.585 0.828 0.442- 6 1.11
59 0.588 0.783 0.544- 6 1.10
60 0.554 0.753 0.456- 6 1.10
61 0.637 0.754 0.276- 23 0.97
62 0.682 0.807 0.488- 24 0.97
63 0.638 0.418 0.323- 14 1.51
64 0.667 0.401 0.475- 14 1.49
65 0.520 0.290 0.383- 15 1.50
66 0.553 0.366 0.271- 15 1.50
67 0.521 0.418 0.558- 16 1.50
68 0.540 0.298 0.557- 16 1.50
69 0.598 0.435 0.647- 29 1.00
70 0.620 0.358 0.646- 29 1.00
71 0.621 0.271 0.267- 30 1.02
72 0.606 0.221 0.352- 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)
0.223823470 0.525233090 0.340446280
0.276269900 0.394601820 0.292598440
0.146184860 0.454089560 0.242032370
0.649518600 0.643241130 0.472674840
0.559724690 0.583408640 0.514840490
0.586676430 0.776730930 0.470949790
0.277234530 0.487921900 0.298638050
0.177565750 0.533868350 0.259882140
0.366950180 0.536242180 0.373338040
0.446853990 0.466496940 0.347142510
0.382510520 0.419067510 0.499376830
0.608357720 0.580273900 0.436489290
0.636961610 0.729050100 0.425774570
0.628293480 0.423548630 0.421004100
0.561926330 0.322858550 0.350555800
0.557341720 0.367827410 0.546403140
0.290408730 0.519455640 0.200017480
0.314754790 0.511630470 0.372497920
0.202206360 0.560837330 0.166372150
0.142180840 0.594318680 0.288189000
0.589806750 0.588971060 0.334891750
0.624058660 0.502433230 0.448217060
0.630749480 0.717139250 0.315949770
0.683025590 0.776266970 0.439020410
0.398561670 0.468452390 0.409919860
0.354368100 0.457173800 0.586492750
0.447577130 0.557977340 0.320744340
0.581532670 0.372142130 0.438137490
0.593589070 0.386732680 0.631751910
0.596152820 0.259864480 0.311667260
0.212728400 0.496680390 0.399378740
0.232572680 0.575852140 0.364560300
0.265361410 0.541408020 0.169848250
0.270981350 0.371487690 0.358215790
0.307961540 0.375546910 0.265861950
0.249547800 0.377927360 0.247705420
0.119651740 0.460509220 0.192179250
0.130575420 0.436823960 0.304380540
0.168276110 0.413806810 0.218739090
0.183280980 0.582916660 0.122670950
0.113790440 0.581167830 0.313825620
0.381860180 0.556397050 0.282412900
0.369287970 0.595531700 0.436259250
0.481745410 0.438494940 0.411964860
0.453917120 0.430239010 0.262113170
0.350644470 0.366546320 0.463598310
0.423161110 0.386079930 0.538693430
0.323164600 0.475058720 0.575402650
0.370124630 0.488681700 0.629490000
0.483702600 0.565297750 0.317010630
0.430324050 0.589078040 0.379737700
0.638848880 0.644251180 0.543008530
0.685773550 0.633287000 0.465928120
0.601867340 0.624294250 0.297296040
0.563637830 0.593247230 0.586846230
0.553602100 0.529394610 0.497824650
0.534952270 0.617120090 0.483703600
0.585451560 0.827515170 0.441517320
0.588265820 0.783206930 0.543952410
0.554214030 0.753268810 0.455716280
0.636869080 0.753990540 0.275907260
0.682203150 0.807404210 0.488383570
0.638267020 0.417714830 0.322563770
0.667089700 0.401230490 0.475454130
0.519896530 0.290280850 0.383125830
0.553460780 0.365838000 0.270699070
0.520751930 0.417876470 0.557908480
0.539511810 0.298357500 0.556687720
0.598245360 0.434923080 0.647430230
0.620146680 0.358367990 0.646381170
0.620953790 0.270969620 0.267467360
0.605842180 0.221375860 0.351941680
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)
0.22382347 0.52523309 0.34044628
0.27626990 0.39460182 0.29259844
0.14618486 0.45408956 0.24203237
0.64951860 0.64324113 0.47267484
0.55972469 0.58340864 0.51484049
0.58667643 0.77673093 0.47094979
0.27723453 0.48792190 0.29863805
0.17756575 0.53386835 0.25988214
0.36695018 0.53624218 0.37333804
0.44685399 0.46649694 0.34714251
0.38251052 0.41906751 0.49937683
0.60835772 0.58027390 0.43648929
0.63696161 0.72905010 0.42577457
0.62829348 0.42354863 0.42100410
0.56192633 0.32285855 0.35055580
0.55734172 0.36782741 0.54640314
0.29040873 0.51945564 0.20001748
0.31475479 0.51163047 0.37249792
0.20220636 0.56083733 0.16637215
0.14218084 0.59431868 0.28818900
0.58980675 0.58897106 0.33489175
0.62405866 0.50243323 0.44821706
0.63074948 0.71713925 0.31594977
0.68302559 0.77626697 0.43902041
0.39856167 0.46845239 0.40991986
0.35436810 0.45717380 0.58649275
0.44757713 0.55797734 0.32074434
0.58153267 0.37214213 0.43813749
0.59358907 0.38673268 0.63175191
0.59615282 0.25986448 0.31166726
0.21272840 0.49668039 0.39937874
0.23257268 0.57585214 0.36456030
0.26536141 0.54140802 0.16984825
0.27098135 0.37148769 0.35821579
0.30796154 0.37554691 0.26586195
0.24954780 0.37792736 0.24770542
0.11965174 0.46050922 0.19217925
0.13057542 0.43682396 0.30438054
0.16827611 0.41380681 0.21873909
0.18328098 0.58291666 0.12267095
0.11379044 0.58116783 0.31382562
0.38186018 0.55639705 0.28241290
0.36928797 0.59553170 0.43625925
0.48174541 0.43849494 0.41196486
0.45391712 0.43023901 0.26211317
0.35064447 0.36654632 0.46359831
0.42316111 0.38607993 0.53869343
0.32316460 0.47505872 0.57540265
0.37012463 0.48868170 0.62949000
0.48370260 0.56529775 0.31701063
0.43032405 0.58907804 0.37973770
0.63884888 0.64425118 0.54300853
0.68577355 0.63328700 0.46592812
0.60186734 0.62429425 0.29729604
0.56363783 0.59324723 0.58684623
0.55360210 0.52939461 0.49782465
0.53495227 0.61712009 0.48370360
0.58545156 0.82751517 0.44151732
0.58826582 0.78320693 0.54395241
0.55421403 0.75326881 0.45571628
0.63686908 0.75399054 0.27590726
0.68220315 0.80740421 0.48838357
0.63826702 0.41771483 0.32256377
0.66708970 0.40123049 0.47545413
0.51989653 0.29028085 0.38312583
0.55346078 0.36583800 0.27069907
0.52075193 0.41787647 0.55790848
0.53951181 0.29835750 0.55668772
0.59824536 0.43492308 0.64743023
0.62014668 0.35836799 0.64638117
0.62095379 0.27096962 0.26746736
0.60584218 0.22137586 0.35194168
position of ions in cartesian coordinates (Angst):
6.71470410 10.50466180 5.10669420
8.28809700 7.89203640 4.38897660
4.38554580 9.08179120 3.63048555
19.48555800 12.86482260 7.09012260
16.79174070 11.66817280 7.72260735
17.60029290 15.53461860 7.06424685
8.31703590 9.75843800 4.47957075
5.32697250 10.67736700 3.89823210
11.00850540 10.72484360 5.60007060
13.40561970 9.32993880 5.20713765
11.47531560 8.38135020 7.49065245
18.25073160 11.60547800 6.54733935
19.10884830 14.58100200 6.38661855
18.84880440 8.47097260 6.31506150
16.85778990 6.45717100 5.25833700
16.72025160 7.35654820 8.19604710
8.71226190 10.38911280 3.00026220
9.44264370 10.23260940 5.58746880
6.06619080 11.21674660 2.49558225
4.26542520 11.88637360 4.32283500
17.69420250 11.77942120 5.02337625
18.72175980 10.04866460 6.72325590
18.92248440 14.34278500 4.73924655
20.49076770 15.52533940 6.58530615
11.95685010 9.36904780 6.14879790
10.63104300 9.14347600 8.79739125
13.42731390 11.15954680 4.81116510
17.44598010 7.44284260 6.57206235
17.80767210 7.73465360 9.47627865
17.88458460 5.19728960 4.67500890
6.38185200 9.93360780 5.99068110
6.97718040 11.51704280 5.46840450
7.96084230 10.82816040 2.54772375
8.12944050 7.42975380 5.37323685
9.23884620 7.51093820 3.98792925
7.48643400 7.55854720 3.71558130
3.58955220 9.21018440 2.88268875
3.91726260 8.73647920 4.56570810
5.04828330 8.27613620 3.28108635
5.49842940 11.65833320 1.84006425
3.41371320 11.62335660 4.70738430
11.45580540 11.12794100 4.23619350
11.07863910 11.91063400 6.54388875
14.45236230 8.76989880 6.17947290
13.61751360 8.60478020 3.93169755
10.51933410 7.33092640 6.95397465
12.69483330 7.72159860 8.08040145
9.69493800 9.50117440 8.63103975
11.10373890 9.77363400 9.44235000
14.51107800 11.30595500 4.75515945
12.90972150 11.78156080 5.69606550
19.16546640 12.88502360 8.14512795
20.57320650 12.66574000 6.98892180
18.05602020 12.48588500 4.45944060
16.90913490 11.86494460 8.80269345
16.60806300 10.58789220 7.46736975
16.04856810 12.34240180 7.25555400
17.56354680 16.55030340 6.62275980
17.64797460 15.66413860 8.15928615
16.62642090 15.06537620 6.83574420
19.10607240 15.07981080 4.13860890
20.46609450 16.14808420 7.32575355
19.14801060 8.35429660 4.83845655
20.01269100 8.02460980 7.13181195
15.59689590 5.80561700 5.74688745
16.60382340 7.31676000 4.06048605
15.62255790 8.35752940 8.36862720
16.18535430 5.96715000 8.35031580
17.94736080 8.69846160 9.71145345
18.60440040 7.16735980 9.69571755
18.62861370 5.41939240 4.01201040
18.17526540 4.42751720 5.27912520
--------------------------------------------------------------------------------------------------------
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 563048. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8016. 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 2413
Maximum index for augmentation-charges 1417 (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) : 0.1442466E+04 (-0.4419873E+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 = 15222.70608658
-Hartree energ DENC = -20748.57702696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89977062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01912142
eigenvalues EBANDS = -1101.43229534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1442.46560851 eV
energy without entropy = 1442.44648708 energy(sigma->0) = 1442.45923470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1215266E+04 (-0.1141434E+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 = 15222.70608658
-Hartree energ DENC = -20748.57702696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89977062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05249191
eigenvalues EBANDS = -2316.73187924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.19939509 eV
energy without entropy = 227.14690319 energy(sigma->0) = 227.18189779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5919257E+03 (-0.5884555E+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 = 15222.70608658
-Hartree energ DENC = -20748.57702696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89977062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01441318
eigenvalues EBANDS = -2908.61950344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.72630784 eV
energy without entropy = -364.74072102 energy(sigma->0) = -364.73111223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6524880E+02 (-0.6498626E+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 = 15222.70608658
-Hartree energ DENC = -20748.57702696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89977062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159694
eigenvalues EBANDS = -2973.86548641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.97510704 eV
energy without entropy = -429.98670398 energy(sigma->0) = -429.97897269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1429363E+01 (-0.1426612E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2401136 magnetization
Broyden mixing:
rms(total) = 0.42335E+01 rms(broyden)= 0.42310E+01
rms(prec ) = 0.43927E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -20748.57702696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89977062
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159695
eigenvalues EBANDS = -2975.29484899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.40446961 eV
energy without entropy = -431.41606656 energy(sigma->0) = -431.40833526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4512603E+02 (-0.1483134E+02)
number of electron 184.0000015 magnetization
augmentation part 6.3289885 magnetization
Broyden mixing:
rms(total) = 0.20671E+01 rms(broyden)= 0.20663E+01
rms(prec ) = 0.21045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
1.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21173.32032513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.89421274
PAW double counting = 10072.89918759 -9927.33382008
entropy T*S EENTRO = 0.01580048
eigenvalues EBANDS = -2525.38129203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.27844426 eV
energy without entropy = -386.29424473 energy(sigma->0) = -386.28371108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3368341E+01 (-0.1200859E+01)
number of electron 184.0000018 magnetization
augmentation part 6.0549384 magnetization
Broyden mixing:
rms(total) = 0.10292E+01 rms(broyden)= 0.10290E+01
rms(prec ) = 0.10541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
1.2834 1.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21310.98606660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.74245330
PAW double counting = 14862.58699914 -14717.68166289
entropy T*S EENTRO = 0.03295546
eigenvalues EBANDS = -2391.55257431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91010374 eV
energy without entropy = -382.94305920 energy(sigma->0) = -382.92108889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1412061E+01 (-0.1868890E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1418933 magnetization
Broyden mixing:
rms(total) = 0.41722E+00 rms(broyden)= 0.41719E+00
rms(prec ) = 0.43568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
2.3010 1.0810 1.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21385.99676227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.72110562
PAW double counting = 17061.37784112 -16916.68467151
entropy T*S EENTRO = 0.02416234
eigenvalues EBANDS = -2318.88751045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.49804297 eV
energy without entropy = -381.52220531 energy(sigma->0) = -381.50609708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5612191E+00 (-0.5373912E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1116124 magnetization
Broyden mixing:
rms(total) = 0.87520E-01 rms(broyden)= 0.87462E-01
rms(prec ) = 0.10796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
2.2912 1.0461 1.0461 1.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21471.10967895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.90494860
PAW double counting = 18723.11446069 -18578.70725157
entropy T*S EENTRO = 0.02550546
eigenvalues EBANDS = -2237.11260029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93682388 eV
energy without entropy = -380.96232933 energy(sigma->0) = -380.94532570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5677668E-01 (-0.1086808E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1001555 magnetization
Broyden mixing:
rms(total) = 0.65809E-01 rms(broyden)= 0.65781E-01
rms(prec ) = 0.81927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
2.2530 1.5133 1.0549 1.0549 0.7779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21494.48358795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43468750
PAW double counting = 18762.70757059 -18618.23904974
entropy T*S EENTRO = 0.02582045
eigenvalues EBANDS = -2214.27328022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88004720 eV
energy without entropy = -380.90586764 energy(sigma->0) = -380.88865401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1943641E-01 (-0.2523913E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1035277 magnetization
Broyden mixing:
rms(total) = 0.44075E-01 rms(broyden)= 0.44045E-01
rms(prec ) = 0.60296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
2.2227 2.2227 1.1194 1.1194 0.8004 0.8004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21506.96166707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61907936
PAW double counting = 18756.18795247 -18611.66819007
entropy T*S EENTRO = 0.02616177
eigenvalues EBANDS = -2202.01173944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.86061078 eV
energy without entropy = -380.88677256 energy(sigma->0) = -380.86933137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2422844E-01 (-0.1803219E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1028017 magnetization
Broyden mixing:
rms(total) = 0.21920E-01 rms(broyden)= 0.21914E-01
rms(prec ) = 0.36370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
2.6469 2.6469 1.0847 1.0847 1.0416 0.7623 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21528.52579053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97917700
PAW double counting = 18757.08808426 -18612.51010585
entropy T*S EENTRO = 0.02652766
eigenvalues EBANDS = -2180.84206707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.83638235 eV
energy without entropy = -380.86291001 energy(sigma->0) = -380.84522490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5497912E-02 (-0.1313341E-02)
number of electron 184.0000018 magnetization
augmentation part 6.0998466 magnetization
Broyden mixing:
rms(total) = 0.18209E-01 rms(broyden)= 0.18196E-01
rms(prec ) = 0.27210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
3.0459 2.5207 1.2813 1.2813 1.0549 1.0549 0.7876 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21546.36108204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25240972
PAW double counting = 18748.02602366 -18603.41891135
entropy T*S EENTRO = 0.02573913
eigenvalues EBANDS = -2163.30285573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.83088443 eV
energy without entropy = -380.85662356 energy(sigma->0) = -380.83946414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1316687E-01 (-0.1773400E-02)
number of electron 184.0000018 magnetization
augmentation part 6.0959935 magnetization
Broyden mixing:
rms(total) = 0.21270E-01 rms(broyden)= 0.21241E-01
rms(prec ) = 0.25688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
3.5574 2.4977 1.3607 1.3607 1.0313 1.0313 0.9749 0.6957 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21560.80190234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39361714
PAW double counting = 18728.82030284 -18584.20995110
entropy T*S EENTRO = 0.02623545
eigenvalues EBANDS = -2149.02014548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.84405130 eV
energy without entropy = -380.87028676 energy(sigma->0) = -380.85279645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4297217E-02 (-0.5497118E-03)
number of electron 184.0000018 magnetization
augmentation part 6.0975043 magnetization
Broyden mixing:
rms(total) = 0.15021E-01 rms(broyden)= 0.15017E-01
rms(prec ) = 0.18195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
3.8555 2.4749 1.9384 0.9365 0.9365 1.1234 1.1234 0.9575 0.7622 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21567.06659910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42937398
PAW double counting = 18714.48885185 -18569.86790231
entropy T*S EENTRO = 0.02643316
eigenvalues EBANDS = -2142.80629828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.84834852 eV
energy without entropy = -380.87478168 energy(sigma->0) = -380.85715957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8700430E-02 (-0.4791527E-03)
number of electron 184.0000018 magnetization
augmentation part 6.0960234 magnetization
Broyden mixing:
rms(total) = 0.12682E-01 rms(broyden)= 0.12639E-01
rms(prec ) = 0.14938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
5.1433 2.6184 2.4602 0.9675 0.9675 1.1309 1.0477 1.0477 0.8357 0.7958
0.7958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21572.74394491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47370119
PAW double counting = 18714.15902090 -18569.54128178
entropy T*S EENTRO = 0.02541503
eigenvalues EBANDS = -2137.17775156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.85704895 eV
energy without entropy = -380.88246398 energy(sigma->0) = -380.86552063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8912887E-02 (-0.2607467E-03)
number of electron 184.0000018 magnetization
augmentation part 6.0971066 magnetization
Broyden mixing:
rms(total) = 0.67432E-02 rms(broyden)= 0.67059E-02
rms(prec ) = 0.80470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
5.5190 2.5697 2.4210 1.1753 1.0823 1.0823 0.9160 0.9160 0.7657 0.7657
0.9075 0.6576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21577.76616168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48536093
PAW double counting = 18711.89008848 -18567.26872628
entropy T*S EENTRO = 0.02623505
eigenvalues EBANDS = -2132.18055053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.86596184 eV
energy without entropy = -380.89219689 energy(sigma->0) = -380.87470686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2789252E-02 (-0.5314254E-04)
number of electron 184.0000018 magnetization
augmentation part 6.0973980 magnetization
Broyden mixing:
rms(total) = 0.46586E-02 rms(broyden)= 0.46503E-02
rms(prec ) = 0.57624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
5.9301 2.7631 2.4716 0.9597 0.9597 1.2341 1.1150 1.1150 0.9076 0.9076
0.8197 0.6898 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21578.49283399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48455492
PAW double counting = 18712.02319923 -18567.39995540
entropy T*S EENTRO = 0.02581596
eigenvalues EBANDS = -2131.45732399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.86875109 eV
energy without entropy = -380.89456705 energy(sigma->0) = -380.87735641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6177581E-02 (-0.4614959E-04)
number of electron 184.0000018 magnetization
augmentation part 6.0972942 magnetization
Broyden mixing:
rms(total) = 0.46116E-02 rms(broyden)= 0.46039E-02
rms(prec ) = 0.54994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
6.7078 3.3326 2.3279 2.3279 1.1770 1.1770 0.9493 0.9493 0.9973 0.9973
0.7372 0.7372 0.8173 0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21579.60627221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47983873
PAW double counting = 18717.44957131 -18572.82730142
entropy T*S EENTRO = 0.02616833
eigenvalues EBANDS = -2130.34472559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.87492867 eV
energy without entropy = -380.90109700 energy(sigma->0) = -380.88365145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8425364E-02 (-0.9334428E-04)
number of electron 184.0000018 magnetization
augmentation part 6.0965848 magnetization
Broyden mixing:
rms(total) = 0.28210E-02 rms(broyden)= 0.28066E-02
rms(prec ) = 0.31685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
6.8535 3.3920 2.3332 2.3332 0.9811 0.9811 1.1308 1.1308 0.9826 0.9826
0.8928 0.8928 0.7503 0.7503 0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21580.70347253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46802024
PAW double counting = 18724.92489360 -18580.30194509
entropy T*S EENTRO = 0.02580478
eigenvalues EBANDS = -2129.24444721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88335404 eV
energy without entropy = -380.90915881 energy(sigma->0) = -380.89195563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9945890E-03 (-0.6293629E-05)
number of electron 184.0000018 magnetization
augmentation part 6.0966756 magnetization
Broyden mixing:
rms(total) = 0.17199E-02 rms(broyden)= 0.17196E-02
rms(prec ) = 0.20220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
7.1990 3.6655 2.3646 2.3646 1.1364 1.1364 1.1426 1.1426 1.1415 0.9252
0.9252 0.7607 0.7607 0.8927 0.7215 0.6799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21580.83505086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46594697
PAW double counting = 18723.42966628 -18578.80611593
entropy T*S EENTRO = 0.02586218
eigenvalues EBANDS = -2129.11244943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88434862 eV
energy without entropy = -380.91021080 energy(sigma->0) = -380.89296935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1643210E-02 (-0.1158436E-04)
number of electron 184.0000018 magnetization
augmentation part 6.0969861 magnetization
Broyden mixing:
rms(total) = 0.11450E-02 rms(broyden)= 0.11441E-02
rms(prec ) = 0.13501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
7.5901 3.8499 2.4409 2.4409 1.1194 1.1194 1.1633 1.1633 1.1666 1.1666
0.9696 0.8596 0.8596 0.7569 0.7569 0.7483 0.6298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21580.98397511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46173517
PAW double counting = 18722.03225335 -18577.40825167
entropy T*S EENTRO = 0.02586513
eigenvalues EBANDS = -2128.96141089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88599183 eV
energy without entropy = -380.91185697 energy(sigma->0) = -380.89461354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.7300081E-03 (-0.1733439E-05)
number of electron 184.0000018 magnetization
augmentation part 6.0969259 magnetization
Broyden mixing:
rms(total) = 0.64961E-03 rms(broyden)= 0.64887E-03
rms(prec ) = 0.82326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7512
8.0056 4.4498 2.5787 2.5787 1.1537 1.1537 1.2854 1.2854 1.1276 1.1276
1.1848 0.8947 0.8947 0.7548 0.7548 0.8931 0.7374 0.6610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21581.07907254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46156920
PAW double counting = 18722.49170837 -18577.86776693
entropy T*S EENTRO = 0.02589641
eigenvalues EBANDS = -2128.86684852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88672184 eV
energy without entropy = -380.91261825 energy(sigma->0) = -380.89535398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7552847E-03 (-0.4285952E-05)
number of electron 184.0000018 magnetization
augmentation part 6.0968040 magnetization
Broyden mixing:
rms(total) = 0.41266E-03 rms(broyden)= 0.41217E-03
rms(prec ) = 0.51566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7713
8.2299 5.0301 2.6232 2.6232 1.8919 1.0959 1.0959 1.2325 1.0982 1.0982
0.7572 0.7572 0.9853 0.9649 0.9649 0.9094 0.9094 0.7475 0.6406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21581.15675729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46092129
PAW double counting = 18722.34000298 -18577.71613007
entropy T*S EENTRO = 0.02589692
eigenvalues EBANDS = -2128.78920314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88747713 eV
energy without entropy = -380.91337405 energy(sigma->0) = -380.89610944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2747333E-03 (-0.6072730E-06)
number of electron 184.0000018 magnetization
augmentation part 6.0968120 magnetization
Broyden mixing:
rms(total) = 0.25145E-03 rms(broyden)= 0.25138E-03
rms(prec ) = 0.33312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8097
8.5423 5.1931 2.9742 2.5112 2.1498 1.1657 1.1657 1.3520 1.1863 1.1863
1.1038 1.1038 0.8856 0.8856 0.7568 0.7568 0.9394 0.9394 0.7494 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21581.16747786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46031518
PAW double counting = 18721.95851785 -18577.33471429
entropy T*S EENTRO = 0.02589708
eigenvalues EBANDS = -2128.77808200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88775186 eV
energy without entropy = -380.91364894 energy(sigma->0) = -380.89638422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1940786E-03 (-0.1010049E-05)
number of electron 184.0000018 magnetization
augmentation part 6.0968879 magnetization
Broyden mixing:
rms(total) = 0.43826E-03 rms(broyden)= 0.43810E-03
rms(prec ) = 0.47097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
8.4185 5.7086 3.0734 2.5942 2.2677 1.4821 1.0777 1.0777 1.2436 1.2436
0.7557 0.7557 0.9353 0.9353 0.9222 0.9222 1.0394 1.0394 1.0278 0.7406
0.6455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21581.19713304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46030372
PAW double counting = 18721.61009704 -18576.98628846
entropy T*S EENTRO = 0.02589695
eigenvalues EBANDS = -2128.74861432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88794594 eV
energy without entropy = -380.91384288 energy(sigma->0) = -380.89657825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7236045E-04 (-0.2559631E-06)
number of electron 184.0000018 magnetization
augmentation part 6.0968649 magnetization
Broyden mixing:
rms(total) = 0.29180E-03 rms(broyden)= 0.29165E-03
rms(prec ) = 0.31496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
8.5511 5.8921 3.3725 2.4400 2.4400 1.8237 1.1008 1.1008 1.1665 1.1665
1.1219 1.1219 0.7554 0.7554 0.9084 0.9084 1.0890 1.0890 0.9542 0.9542
0.7421 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21581.20335340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46054435
PAW double counting = 18721.80630608 -18577.18267466
entropy T*S EENTRO = 0.02588947
eigenvalues EBANDS = -2128.74252231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88801830 eV
energy without entropy = -380.91390777 energy(sigma->0) = -380.89664812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4314894E-04 (-0.4986181E-06)
number of electron 184.0000018 magnetization
augmentation part 6.0967877 magnetization
Broyden mixing:
rms(total) = 0.22120E-03 rms(broyden)= 0.22094E-03
rms(prec ) = 0.23732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
8.5576 6.0898 3.6187 2.4591 2.4591 1.8984 1.0874 1.0874 1.3600 1.3600
1.0650 1.0650 1.1356 1.1356 0.7558 0.7558 0.9000 0.9000 0.9690 0.9690
0.9176 0.7472 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21581.22239261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46097355
PAW double counting = 18722.04336816 -18577.41982092
entropy T*S EENTRO = 0.02589075
eigenvalues EBANDS = -2128.72387257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88806145 eV
energy without entropy = -380.91395220 energy(sigma->0) = -380.89669170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2175999E-04 (-0.1577531E-06)
number of electron 184.0000018 magnetization
augmentation part 6.0967974 magnetization
Broyden mixing:
rms(total) = 0.19266E-03 rms(broyden)= 0.19239E-03
rms(prec ) = 0.20408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
8.7323 6.4510 4.0893 2.6217 2.6217 2.1365 1.0459 1.0459 1.4332 1.1476
1.1476 1.2177 1.1323 1.1323 1.0386 1.0386 0.9020 0.9020 0.7556 0.7556
0.8880 0.8880 0.7470 0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21581.22526705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46075369
PAW double counting = 18721.94471325 -18577.32108830
entropy T*S EENTRO = 0.02589986
eigenvalues EBANDS = -2128.72088684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88808321 eV
energy without entropy = -380.91398307 energy(sigma->0) = -380.89671650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1462743E-04 (-0.7707103E-07)
number of electron 184.0000018 magnetization
augmentation part 6.0967925 magnetization
Broyden mixing:
rms(total) = 0.20475E-03 rms(broyden)= 0.20474E-03
rms(prec ) = 0.21369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8452
8.8009 6.5442 4.3194 2.6439 2.4843 1.8762 1.8762 1.0996 1.0996 1.2424
1.2424 0.7556 0.7556 0.9099 0.9099 1.0411 1.0411 1.1172 1.1172 1.0126
1.0126 1.0260 0.8070 0.7496 0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21581.23142204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46080630
PAW double counting = 18721.99342348 -18577.36980462
entropy T*S EENTRO = 0.02589770
eigenvalues EBANDS = -2128.71479084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88809784 eV
energy without entropy = -380.91399554 energy(sigma->0) = -380.89673040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4020736E-05 (-0.2831105E-07)
number of electron 184.0000018 magnetization
augmentation part 6.0967925 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15222.70608658
-Hartree energ DENC = -21581.23129571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46072873
PAW double counting = 18721.87926441 -18577.25562589
entropy T*S EENTRO = 0.02589332
eigenvalues EBANDS = -2128.71485889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.88810186 eV
energy without entropy = -380.91399518 energy(sigma->0) = -380.89673296
--------------------------------------------------------------------------------------------------------
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 -57.4882 2 -57.4131 3 -57.9316 4 -57.7712 5 -57.4372
6 -58.0892 7 -92.9938 8 -93.4331 9 -93.0655 10 -93.1965
11 -92.8541 12 -93.1503 13 -93.7417 14 -93.1547 15 -92.7052
16 -92.8834 17 -79.3335 18 -79.6271 19 -80.4041 20 -80.1943
21 -79.8021 22 -79.8577 23 -80.4797 24 -80.2173 25 -72.0559
26 -72.3350 27 -72.4396 28 -71.9247 29 -72.3837 30 -72.0319
31 -41.6540 32 -41.5360 33 -43.3784 34 -41.2052 35 -41.1783
36 -41.2878 37 -41.7441 38 -41.7761 39 -41.7075 40 -44.6932
41 -44.6258 42 -39.6360 43 -40.0364 44 -39.6942 45 -40.3229
46 -39.4848 47 -39.7780 48 -42.9970 49 -42.9986 50 -42.2025
51 -42.1386 52 -41.9249 53 -41.7045 54 -43.9284 55 -41.3909
56 -41.2618 57 -41.2005 58 -41.7639 59 -41.7901 60 -41.7114
61 -44.8361 62 -44.6794 63 -39.7770 64 -39.7651 65 -39.7155
66 -39.6886 67 -39.7445 68 -39.8693 69 -43.2569 70 -43.2488
71 -42.7521 72 -42.7772
E-fermi : -4.9808 XC(G=0): -1.0244 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0104 2.00000
2 -24.9680 2.00000
3 -24.4887 2.00000
4 -24.4087 2.00000
5 -24.3843 2.00000
6 -24.0390 2.00000
7 -23.8173 2.00000
8 -23.5110 2.00000
9 -20.6327 2.00000
10 -20.5839 2.00000
11 -20.2079 2.00000
12 -20.2029 2.00000
13 -19.4631 2.00000
14 -19.1988 2.00000
15 -17.3017 2.00000
16 -17.2036 2.00000
17 -16.8237 2.00000
18 -16.6771 2.00000
19 -16.2710 2.00000
20 -16.2610 2.00000
21 -13.7438 2.00000
22 -13.5726 2.00000
23 -13.4349 2.00000
24 -13.2687 2.00000
25 -12.8756 2.00000
26 -12.7526 2.00000
27 -12.5406 2.00000
28 -12.4664 2.00000
29 -12.3645 2.00000
30 -12.1988 2.00000
31 -11.8533 2.00000
32 -11.6688 2.00000
33 -11.4746 2.00000
34 -11.3217 2.00000
35 -11.2576 2.00000
36 -11.1628 2.00000
37 -10.5169 2.00000
38 -10.4006 2.00000
39 -10.2014 2.00000
40 -10.0848 2.00000
41 -10.0611 2.00000
42 -9.9062 2.00000
43 -9.8405 2.00000
44 -9.7782 2.00000
45 -9.7601 2.00000
46 -9.5795 2.00000
47 -9.5628 2.00000
48 -9.4741 2.00000
49 -9.4308 2.00000
50 -9.3860 2.00000
51 -9.1890 2.00000
52 -9.1517 2.00000
53 -9.1287 2.00000
54 -9.0258 2.00000
55 -9.0134 2.00000
56 -8.8671 2.00000
57 -8.8063 2.00000
58 -8.7732 2.00000
59 -8.6356 2.00000
60 -8.6019 2.00000
61 -8.3823 2.00000
62 -8.2265 2.00000
63 -8.1691 2.00000
64 -8.1189 2.00000
65 -8.0905 2.00000
66 -8.0377 2.00000
67 -7.9045 2.00000
68 -7.8874 2.00000
69 -7.7806 2.00000
70 -7.7501 2.00000
71 -7.6325 2.00000
72 -7.4404 2.00000
73 -7.4214 2.00000
74 -7.3409 2.00000
75 -7.1857 2.00000
76 -7.1639 2.00000
77 -7.0777 2.00000
78 -6.9791 2.00000
79 -6.9344 2.00000
80 -6.8791 2.00000
81 -6.7530 2.00000
82 -6.7034 2.00000
83 -6.5244 2.00000
84 -6.5129 2.00000
85 -6.0400 2.00000
86 -5.9217 2.00000
87 -5.8721 2.00000
88 -5.7047 2.00000
89 -5.5235 2.00085
90 -5.4934 2.00174
91 -5.1890 2.05774
92 -5.1267 1.93967
93 -0.8749 -0.00000
94 -0.7523 -0.00000
95 -0.6158 -0.00000
96 -0.3868 -0.00000
97 -0.2949 -0.00000
98 -0.1263 -0.00000
99 -0.1155 -0.00000
100 -0.0253 -0.00000
101 0.0439 -0.00000
102 0.1480 -0.00000
103 0.2442 -0.00000
104 0.2580 -0.00000
105 0.3657 0.00000
106 0.3735 0.00000
107 0.4503 0.00000
108 0.4924 0.00000
109 0.5076 0.00000
110 0.5525 0.00000
111 0.5668 0.00000
112 0.6525 0.00000
113 0.6964 0.00000
114 0.7059 0.00000
115 0.7437 0.00000
116 0.7953 0.00000
117 0.7956 0.00000
118 0.8176 0.00000
119 0.8338 0.00000
120 0.8733 0.00000
121 0.8854 0.00000
122 0.9116 0.00000
123 0.9678 0.00000
124 1.0051 0.00000
125 1.0242 0.00000
126 1.0396 0.00000
127 1.0818 0.00000
128 1.0993 0.00000
129 1.1195 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
10.175 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.990 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.431 -0.001
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.001 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.013 -0.003 8.431 -0.001 0.005 -18.632 0.003
0.003 0.004 0.005 -0.001 8.423 -0.010 0.003 -18.617
total augmentation occupancy for first ion, spin component: 1
7.317 -3.111 0.090 0.189 -0.025 0.013 0.030 -0.004
-3.111 1.350 -0.068 -0.152 0.027 -0.007 -0.017 0.002
0.090 -0.068 1.589 -0.003 -0.008 0.137 -0.003 0.006
0.189 -0.152 -0.003 1.592 0.009 -0.003 0.132 -0.001
-0.025 0.027 -0.008 0.009 1.621 0.005 -0.001 0.126
0.013 -0.007 0.137 -0.003 0.005 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 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 4535.96851 4664.03030 6022.69478 568.65530 -545.49494 1122.83962
Hartree 6511.91432 6799.66161 8269.64942 539.01103 -464.97444 1102.18766
E(xc) -722.40995 -723.18884 -723.16240 0.03343 -0.35244 -0.24767
Local -13029.29503-13456.80051-16267.81658 -1112.46080 988.35289 -2227.78389
n-local -64.45316 -60.61376 -58.86231 -2.60340 1.85296 -1.30265
augment 10.71031 10.42336 9.47414 0.00357 1.39658 -0.07144
Kinetic 2738.39779 2738.12955 2719.37852 11.26105 17.13591 7.36452
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4044635 -15.5955502 -15.8816791 3.9001851 -2.0834798 2.9861497
in kB -1.1401207 -2.7763152 -2.8272518 0.6943098 -0.3709005 0.5315935
external PRESSURE = -2.2478959 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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-.300E+02 -.873E+02 0.904E+02 0.316E+02 0.936E+02 -.957E+02 -.157E+01 -.622E+01 0.536E+01 0.189E-04 0.673E-05 -.566E-04
-.341E+02 -.854E+02 -.772E+02 0.342E+02 0.910E+02 0.836E+02 -.254E-01 -.543E+01 -.632E+01 0.216E-05 -.102E-03 -.587E-04
-.462E+02 0.149E+02 0.531E+02 0.468E+02 -.151E+02 -.558E+02 -.598E+00 0.188E+00 0.291E+01 -.495E-05 -.329E-05 0.156E-04
-.728E+02 0.286E+02 -.184E+02 0.752E+02 -.297E+02 0.201E+02 -.242E+01 0.884E+00 -.170E+01 -.266E-04 0.584E-05 -.283E-05
0.347E+02 0.466E+02 0.110E+01 -.372E+02 -.478E+02 -.167E+00 0.256E+01 0.135E+01 -.929E+00 0.255E-04 0.112E-04 0.206E-04
0.423E+01 0.176E+01 0.539E+02 -.477E+01 -.496E-01 -.563E+02 0.535E+00 -.174E+01 0.246E+01 0.273E-04 -.149E-05 0.360E-04
0.311E+02 -.228E+01 -.311E+02 -.333E+02 0.426E+01 0.314E+02 0.228E+01 -.203E+01 -.372E+00 0.218E-04 -.862E-05 -.399E-04
0.159E+02 0.591E+02 -.251E+02 -.169E+02 -.619E+02 0.254E+02 0.114E+01 0.283E+01 -.326E+00 0.234E-04 0.375E-05 -.578E-04
-.271E+02 -.576E+02 -.575E+02 0.282E+02 0.655E+02 0.596E+02 -.972E+00 -.728E+01 -.183E+01 0.403E-04 0.146E-03 -.289E-05
-.785E+02 0.586E+02 -.470E+02 0.850E+02 -.632E+02 0.488E+02 -.595E+01 0.433E+01 -.172E+01 0.134E-03 -.804E-04 -.135E-04
-.713E+02 0.122E+02 0.651E+02 0.763E+02 -.107E+02 -.697E+02 -.509E+01 -.150E+01 0.469E+01 0.971E-05 0.374E-04 0.233E-04
-.362E+02 0.844E+02 -.312E+02 0.380E+02 -.897E+02 0.353E+02 -.195E+01 0.540E+01 -.413E+01 -.214E-05 0.421E-04 0.268E-04
-----------------------------------------------------------------------------------------------
0.313E+02 -.516E+02 -.376E+02 -.512E-12 -.128E-12 -.412E-12 -.313E+02 0.516E+02 0.376E+02 0.191E-02 -.133E-02 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71470 10.50466 5.10669 -0.036523 0.011936 0.049791
8.28810 7.89204 4.38898 0.014280 0.073450 0.021568
4.38555 9.08179 3.63049 -0.019408 -0.000121 -0.014492
19.48556 12.86482 7.09012 -0.079842 0.599736 -0.196732
16.79174 11.66817 7.72261 0.094320 -0.282744 -1.080393
17.60029 15.53462 7.06425 0.179859 -0.106607 -0.019670
8.31704 9.75844 4.47957 -0.048246 0.027720 0.000877
5.32697 10.67737 3.89823 -0.048481 -0.029877 0.026134
11.00851 10.72484 5.60007 -1.052016 -0.070416 -0.242850
13.40562 9.32994 5.20714 0.578643 1.685948 1.184615
11.47532 8.38135 7.49065 -0.360203 -0.856403 0.189291
18.25073 11.60548 6.54734 -0.205240 -0.018744 0.762786
19.10885 14.58100 6.38662 0.296253 0.248052 0.109677
18.84880 8.47097 6.31506 0.072110 -0.522335 -0.360392
16.85779 6.45717 5.25834 -0.095511 -0.227987 -0.314596
16.72025 7.35655 8.19605 0.014741 -0.025785 -0.379157
8.71226 10.38911 3.00026 -0.067225 -0.021514 0.047699
9.44264 10.23261 5.58747 -0.212365 -0.001096 0.176922
6.06619 11.21675 2.49558 -0.118528 0.068751 -0.138062
4.26543 11.88637 4.32284 -0.201595 0.044416 0.033321
17.69420 11.77942 5.02338 -0.256859 -0.044990 -0.673223
18.72176 10.04866 6.72326 0.341825 -0.225365 0.004647
18.92248 14.34279 4.73925 0.107367 -0.127867 0.084661
20.49077 15.52534 6.58531 -0.443879 -0.180550 -0.164766
11.95685 9.36905 6.14880 -0.180078 0.019656 -0.338145
10.63104 9.14348 8.79739 0.125058 0.169477 -0.160974
13.42731 11.15955 4.81117 1.995082 -0.026713 2.178753
17.44598 7.44284 6.57206 0.209468 0.601422 0.739910
17.80767 7.73465 9.47628 -0.597617 -0.333800 -0.353603
17.88458 5.19729 4.67501 0.146080 -0.061679 -0.029526
6.38185 9.93361 5.99068 -0.033066 0.011409 -0.024033
6.97718 11.51704 5.46840 -0.031904 -0.067270 -0.042773
7.96084 10.82816 2.54772 0.027543 -0.019281 0.011804
8.12944 7.42975 5.37324 -0.009863 -0.003450 0.036486
9.23885 7.51094 3.98793 0.013977 0.009761 -0.011477
7.48643 7.55855 3.71558 -0.038044 -0.062282 -0.045583
3.58955 9.21018 2.88269 -0.033936 -0.020457 -0.035880
3.91726 8.73648 4.56571 -0.006731 0.001562 0.006348
5.04828 8.27614 3.28109 0.011512 0.011987 -0.011744
5.49843 11.65833 1.84006 0.090816 -0.053930 0.079939
3.41371 11.62336 4.70738 0.066278 0.035694 -0.034701
11.45581 11.12794 4.23619 -0.784710 -0.088127 0.122715
11.07864 11.91063 6.54389 0.093269 -0.241881 -0.079072
14.45236 8.76990 6.17947 -0.169452 0.305952 -0.512167
13.61751 8.60478 3.93170 -0.358470 -0.045738 -0.221444
10.51933 7.33093 6.95397 0.224232 0.229469 0.245912
12.69483 7.72160 8.08040 -0.140794 0.183641 -0.178587
9.69494 9.50117 8.63104 -0.180159 -0.050771 -0.086529
11.10374 9.77363 9.44235 0.165724 -0.065131 -0.010022
14.51108 11.30595 4.75516 -1.913639 0.685107 0.410955
12.90972 11.78156 5.69607 2.631558 -1.833557 -2.672737
19.16547 12.88502 8.14513 0.573437 0.164509 0.224499
20.57321 12.66574 6.98892 -0.413019 0.036119 0.039027
18.05602 12.48588 4.45944 0.055337 0.166808 0.130350
16.90913 11.86494 8.80269 0.056159 -0.235696 -0.367903
16.60806 10.58789 7.46737 -1.009826 0.659529 0.820994
16.04857 12.34240 7.25555 -0.174702 -0.369245 0.384538
17.56355 16.55030 6.62276 0.121863 -0.193418 0.016698
17.64797 15.66414 8.15929 0.030621 -0.044525 -0.052030
16.62642 15.06538 6.83574 0.227558 -0.096544 -0.008795
19.10607 15.07981 4.13861 0.010976 0.109591 0.004035
20.46609 16.14808 7.32575 0.043789 0.130770 0.060667
19.14801 8.35430 4.83846 -0.005611 0.004086 0.245709
20.01269 8.02461 7.13181 -0.004280 -0.168222 -0.041714
15.59690 5.80562 5.74689 0.118646 0.116622 0.007628
16.60382 7.31676 4.06049 -0.004421 -0.027560 0.077617
15.62256 8.35753 8.36863 0.044768 -0.055394 -0.087306
16.18535 5.96715 8.35032 0.077927 0.077418 0.028202
17.94736 8.69846 9.71145 0.153489 0.598754 0.249308
18.60440 7.16736 9.69572 0.529171 -0.297991 0.133803
18.62861 5.41939 4.01201 -0.127312 0.005634 0.099090
18.17527 4.42752 5.27913 -0.080181 0.110077 -0.055899
-----------------------------------------------------------------------------------
total drift: -0.006775 0.020652 -0.002166
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.8881018568 eV
energy without entropy= -380.9139951777 energy(sigma->0) = -380.89673296
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.184
2 0.672 1.506 0.017 2.195
3 0.672 1.505 0.017 2.194
4 0.672 1.489 0.013 2.174
5 0.667 1.495 0.016 2.179
6 0.669 1.487 0.017 2.173
7 0.669 0.965 0.336 1.970
8 0.673 0.966 0.322 1.961
9 0.683 0.970 0.278 1.931
10 0.684 0.942 0.206 1.831
11 0.676 0.973 0.235 1.885
12 0.670 0.983 0.360 2.013
13 0.669 0.931 0.300 1.900
14 0.671 0.956 0.273 1.899
15 0.678 0.979 0.239 1.895
16 0.679 0.972 0.230 1.880
17 1.244 2.948 0.010 4.202
18 1.239 2.974 0.005 4.218
19 1.242 2.951 0.010 4.203
20 1.245 2.944 0.010 4.200
21 1.240 2.967 0.010 4.217
22 1.234 2.990 0.004 4.228
23 1.241 2.953 0.010 4.204
24 1.247 2.935 0.011 4.193
25 0.974 2.213 0.006 3.193
26 0.966 2.227 0.014 3.207
27 0.999 2.039 0.012 3.051
28 0.974 2.183 0.006 3.162
29 0.962 2.255 0.014 3.232
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
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 0.165
37 0.162 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 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.150 0.001 0.000 0.151
43 0.150 0.001 0.000 0.150
44 0.147 0.001 0.000 0.147
45 0.151 0.001 0.000 0.152
46 0.149 0.001 0.000 0.150
47 0.149 0.001 0.000 0.150
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.144 0.003 0.000 0.148
51 0.127 0.002 0.000 0.129
52 0.160 0.002 0.000 0.162
53 0.156 0.002 0.000 0.158
54 0.150 0.006 0.000 0.156
55 0.160 0.002 0.000 0.162
56 0.156 0.002 0.000 0.159
57 0.160 0.002 0.000 0.162
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.151
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.165 0.004 0.000 0.169
70 0.165 0.004 0.000 0.169
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.07 55.53 3.02 91.62
total amount of memory used by VASP MPI-rank0 563048. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8016. 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): 682.979
User time (sec): 616.293
System time (sec): 66.686
Elapsed time (sec): 685.585
Maximum memory used (kb): 1293136.
Average memory used (kb): N/A
Minor page faults: 371833
Major page faults: 0
Voluntary context switches: 12088