iterations/neb0_image07_iter73_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 13:46:17
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 0.220 0.526 0.335- 31 1.10 32 1.11 8 1.84 7 1.87
2 0.273 0.395 0.287- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.143 0.455 0.237- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.649 0.646 0.478- 53 1.09 52 1.10 13 1.85 12 1.90
5 0.558 0.582 0.510- 56 1.05 55 1.05 57 1.06 12 1.87
6 0.591 0.776 0.477- 60 1.10 58 1.10 59 1.10 13 1.86
7 0.273 0.488 0.293- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.174 0.535 0.255- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.362 0.537 0.369- 43 1.48 42 1.49 18 1.66 25 1.76
10 0.447 0.470 0.351- 45 1.44 44 1.46 27 1.71 25 1.77
11 0.379 0.418 0.494- 46 1.48 47 1.48 26 1.72 25 1.73
12 0.609 0.577 0.440- 22 1.65 21 1.66 5 1.87 4 1.90
13 0.639 0.730 0.430- 24 1.63 23 1.66 4 1.85 6 1.86
14 0.632 0.421 0.427- 64 1.47 63 1.50 22 1.63 28 1.74
15 0.566 0.323 0.357- 65 1.50 66 1.51 28 1.72 30 1.73
16 0.561 0.368 0.551- 67 1.47 68 1.51 29 1.71 28 1.79
17 0.287 0.520 0.195- 33 0.98 7 1.65
18 0.310 0.512 0.369- 7 1.65 9 1.66
19 0.198 0.562 0.161- 40 0.96 8 1.68
20 0.138 0.595 0.283- 41 0.96 8 1.67
21 0.593 0.587 0.335- 54 0.98 12 1.66
22 0.628 0.500 0.452- 14 1.63 12 1.65
23 0.634 0.716 0.322- 61 0.97 13 1.66
24 0.684 0.775 0.444- 62 0.98 13 1.63
25 0.395 0.469 0.406- 11 1.73 9 1.76 10 1.77
26 0.351 0.459 0.579- 49 1.02 48 1.02 11 1.72
27 0.459 0.553 0.333- 50 0.92 51 0.97 10 1.71
28 0.585 0.373 0.443- 15 1.72 14 1.74 16 1.79
29 0.597 0.386 0.637- 69 1.01 70 1.01 16 1.71
30 0.599 0.260 0.317- 72 1.02 71 1.02 15 1.73
31 0.209 0.497 0.394- 1 1.10
32 0.229 0.576 0.359- 1 1.11
33 0.262 0.542 0.164- 17 0.98
34 0.268 0.372 0.353- 2 1.10
35 0.305 0.377 0.261- 2 1.10
36 0.246 0.378 0.243- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.584 0.117- 19 0.96
41 0.110 0.582 0.309- 20 0.96
42 0.375 0.557 0.277- 9 1.49
43 0.366 0.594 0.430- 9 1.48
44 0.480 0.438 0.408- 10 1.46
45 0.449 0.438 0.265- 10 1.44
46 0.348 0.367 0.459- 11 1.48
47 0.420 0.388 0.531- 11 1.48
48 0.319 0.475 0.569- 26 1.02
49 0.368 0.488 0.623- 26 1.02
50 0.486 0.572 0.319- 27 0.92
51 0.445 0.584 0.373- 27 0.97
52 0.644 0.645 0.551- 4 1.10
53 0.683 0.630 0.468- 4 1.09
54 0.606 0.625 0.303- 21 0.98
55 0.563 0.587 0.579- 5 1.05
56 0.544 0.534 0.501- 5 1.05
57 0.535 0.619 0.489- 5 1.06
58 0.589 0.826 0.447- 6 1.10
59 0.592 0.782 0.549- 6 1.10
60 0.559 0.752 0.461- 6 1.10
61 0.640 0.754 0.283- 23 0.97
62 0.686 0.807 0.493- 24 0.98
63 0.642 0.417 0.328- 14 1.50
64 0.670 0.399 0.480- 14 1.47
65 0.524 0.291 0.388- 15 1.50
66 0.557 0.365 0.276- 15 1.51
67 0.524 0.417 0.560- 16 1.47
68 0.543 0.298 0.561- 16 1.51
69 0.602 0.434 0.653- 29 1.01
70 0.623 0.358 0.651- 29 1.01
71 0.624 0.270 0.272- 30 1.02
72 0.609 0.221 0.357- 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)
0.220142170 0.525862760 0.334988370
0.272933750 0.395234840 0.287405310
0.142766100 0.454735820 0.236628940
0.648756910 0.645990810 0.477855030
0.557813350 0.582016310 0.509503410
0.590588550 0.775612130 0.476710690
0.272994650 0.488057650 0.292777500
0.173901280 0.534792320 0.254784570
0.362095510 0.536589860 0.369397220
0.446877750 0.470343550 0.351004210
0.378900620 0.418439290 0.494202570
0.609387200 0.577463470 0.439942400
0.639320440 0.730072220 0.430431640
0.632185580 0.421358620 0.426527470
0.565842570 0.323212990 0.356789050
0.560715900 0.368407500 0.551485040
0.286900730 0.519713760 0.194943510
0.309507740 0.511540370 0.368658560
0.198438880 0.561608610 0.160638500
0.138166490 0.595167610 0.282902730
0.593080900 0.587166650 0.335016640
0.627739930 0.500179300 0.452425550
0.634209320 0.716060250 0.321866120
0.684498190 0.774606060 0.443906800
0.394738640 0.468695970 0.405717900
0.351302790 0.459280590 0.579062130
0.459449410 0.552574590 0.332597790
0.584702070 0.372517670 0.442529880
0.596509390 0.386234080 0.637219480
0.599478430 0.259689770 0.317123800
0.209240680 0.497357460 0.393985910
0.229152490 0.576380290 0.358827010
0.262177050 0.541873020 0.164385960
0.267767540 0.372372010 0.353204400
0.304746470 0.376520460 0.260856890
0.246431050 0.378061920 0.242627020
0.116178800 0.460741360 0.186515660
0.127274160 0.437343250 0.299285010
0.165240930 0.414646970 0.213468460
0.179960260 0.583728380 0.117385500
0.110258720 0.581767500 0.309020300
0.375235640 0.556550190 0.277452280
0.366131700 0.594368870 0.430039670
0.480120280 0.438132200 0.407514990
0.449293550 0.437882270 0.265228900
0.347741800 0.367442780 0.459118160
0.419787450 0.387613850 0.531427570
0.319275340 0.474668060 0.568837080
0.368108280 0.488342060 0.623260150
0.486473690 0.572184570 0.319220150
0.445079310 0.583991750 0.372833140
0.643759260 0.645215760 0.550675720
0.683294670 0.630170600 0.468061150
0.605977110 0.625379890 0.303306390
0.562867330 0.587447780 0.578547590
0.544013100 0.534300140 0.501479090
0.534765080 0.619117290 0.488641010
0.589486250 0.825698570 0.446815990
0.591797120 0.782201840 0.549404870
0.558740430 0.751506210 0.461007740
0.640078320 0.753549880 0.282541560
0.685582780 0.806898420 0.492695090
0.641813440 0.417179310 0.328313690
0.670352740 0.399015980 0.479706270
0.523675180 0.290655920 0.388404820
0.556731890 0.365473890 0.275592910
0.523760460 0.416588730 0.559937500
0.543358100 0.298086970 0.561485060
0.601669550 0.434425230 0.653255270
0.623391960 0.357867040 0.650829600
0.624202990 0.270493050 0.272403270
0.608739680 0.220835760 0.357166450
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)
0.22014217 0.52586276 0.33498837
0.27293375 0.39523484 0.28740531
0.14276610 0.45473582 0.23662894
0.64875691 0.64599081 0.47785503
0.55781335 0.58201631 0.50950341
0.59058855 0.77561213 0.47671069
0.27299465 0.48805765 0.29277750
0.17390128 0.53479232 0.25478457
0.36209551 0.53658986 0.36939722
0.44687775 0.47034355 0.35100421
0.37890062 0.41843929 0.49420257
0.60938720 0.57746347 0.43994240
0.63932044 0.73007222 0.43043164
0.63218558 0.42135862 0.42652747
0.56584257 0.32321299 0.35678905
0.56071590 0.36840750 0.55148504
0.28690073 0.51971376 0.19494351
0.30950774 0.51154037 0.36865856
0.19843888 0.56160861 0.16063850
0.13816649 0.59516761 0.28290273
0.59308090 0.58716665 0.33501664
0.62773993 0.50017930 0.45242555
0.63420932 0.71606025 0.32186612
0.68449819 0.77460606 0.44390680
0.39473864 0.46869597 0.40571790
0.35130279 0.45928059 0.57906213
0.45944941 0.55257459 0.33259779
0.58470207 0.37251767 0.44252988
0.59650939 0.38623408 0.63721948
0.59947843 0.25968977 0.31712380
0.20924068 0.49735746 0.39398591
0.22915249 0.57638029 0.35882701
0.26217705 0.54187302 0.16438596
0.26776754 0.37237201 0.35320440
0.30474647 0.37652046 0.26085689
0.24643105 0.37806192 0.24262702
0.11617880 0.46074136 0.18651566
0.12727416 0.43734325 0.29928501
0.16524093 0.41464697 0.21346846
0.17996026 0.58372838 0.11738550
0.11025872 0.58176750 0.30902030
0.37523564 0.55655019 0.27745228
0.36613170 0.59436887 0.43003967
0.48012028 0.43813220 0.40751499
0.44929355 0.43788227 0.26522890
0.34774180 0.36744278 0.45911816
0.41978745 0.38761385 0.53142757
0.31927534 0.47466806 0.56883708
0.36810828 0.48834206 0.62326015
0.48647369 0.57218457 0.31922015
0.44507931 0.58399175 0.37283314
0.64375926 0.64521576 0.55067572
0.68329467 0.63017060 0.46806115
0.60597711 0.62537989 0.30330639
0.56286733 0.58744778 0.57854759
0.54401310 0.53430014 0.50147909
0.53476508 0.61911729 0.48864101
0.58948625 0.82569857 0.44681599
0.59179712 0.78220184 0.54940487
0.55874043 0.75150621 0.46100774
0.64007832 0.75354988 0.28254156
0.68558278 0.80689842 0.49269509
0.64181344 0.41717931 0.32831369
0.67035274 0.39901598 0.47970627
0.52367518 0.29065592 0.38840482
0.55673189 0.36547389 0.27559291
0.52376046 0.41658873 0.55993750
0.54335810 0.29808697 0.56148506
0.60166955 0.43442523 0.65325527
0.62339196 0.35786704 0.65082960
0.62420299 0.27049305 0.27240327
0.60873968 0.22083576 0.35716645
position of ions in cartesian coordinates (Angst):
6.60426510 10.51725520 5.02482555
8.18801250 7.90469680 4.31107965
4.28298300 9.09471640 3.54943410
19.46270730 12.91981620 7.16782545
16.73440050 11.64032620 7.64255115
17.71765650 15.51224260 7.15066035
8.18983950 9.76115300 4.39166250
5.21703840 10.69584640 3.82176855
10.86286530 10.73179720 5.54095830
13.40633250 9.40687100 5.26506315
11.36701860 8.36878580 7.41303855
18.28161600 11.54926940 6.59913600
19.17961320 14.60144440 6.45647460
18.96556740 8.42717240 6.39791205
16.97527710 6.46425980 5.35183575
16.82147700 7.36815000 8.27227560
8.60702190 10.39427520 2.92415265
9.28523220 10.23080740 5.52987840
5.95316640 11.23217220 2.40957750
4.14499470 11.90335220 4.24354095
17.79242700 11.74333300 5.02524960
18.83219790 10.00358600 6.78638325
19.02627960 14.32120500 4.82799180
20.53494570 15.49212120 6.65860200
11.84215920 9.37391940 6.08576850
10.53908370 9.18561180 8.68593195
13.78348230 11.05149180 4.98896685
17.54106210 7.45035340 6.63794820
17.89528170 7.72468160 9.55829220
17.98435290 5.19379540 4.75685700
6.27722040 9.94714920 5.90978865
6.87457470 11.52760580 5.38240515
7.86531150 10.83746040 2.46578940
8.03302620 7.44744020 5.29806600
9.14239410 7.53040920 3.91285335
7.39293150 7.56123840 3.63940530
3.48536400 9.21482720 2.79773490
3.81822480 8.74686500 4.48927515
4.95722790 8.29293940 3.20202690
5.39880780 11.67456760 1.76078250
3.30776160 11.63535000 4.63530450
11.25706920 11.13100380 4.16178420
10.98395100 11.88737740 6.45059505
14.40360840 8.76264400 6.11272485
13.47880650 8.75764540 3.97843350
10.43225400 7.34885560 6.88677240
12.59362350 7.75227700 7.97141355
9.57826020 9.49336120 8.53255620
11.04324840 9.76684120 9.34890225
14.59421070 11.44369140 4.78830225
13.35237930 11.67983500 5.59249710
19.31277780 12.90431520 8.26013580
20.49884010 12.60341200 7.02091725
18.17931330 12.50759780 4.54959585
16.88601990 11.74895560 8.67821385
16.32039300 10.68600280 7.52218635
16.04295240 12.38234580 7.32961515
17.68458750 16.51397140 6.70223985
17.75391360 15.64403680 8.24107305
16.76221290 15.03012420 6.91511610
19.20234960 15.07099760 4.23812340
20.56748340 16.13796840 7.39042635
19.25440320 8.34358620 4.92470535
20.11058220 7.98031960 7.19559405
15.71025540 5.81311840 5.82607230
16.70195670 7.30947780 4.13389365
15.71281380 8.33177460 8.39906250
16.30074300 5.96173940 8.42227590
18.05008650 8.68850460 9.79882905
18.70175880 7.15734080 9.76244400
18.72608970 5.40986100 4.08604905
18.26219040 4.41671520 5.35749675
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2393
Maximum index for augmentation-charges 1426 (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) : 0.1459465E+04 (-0.4431181E+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 = 15071.13883199
-Hartree energ DENC = -20569.50546809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93895298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03392882
eigenvalues EBANDS = -1112.99166357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1459.46453431 eV
energy without entropy = 1459.43060549 energy(sigma->0) = 1459.45322471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1230197E+04 (-0.1153002E+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 = 15071.13883199
-Hartree energ DENC = -20569.50546809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93895298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02748884
eigenvalues EBANDS = -2343.18193823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.26781967 eV
energy without entropy = 229.24033083 energy(sigma->0) = 229.25865673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5952393E+03 (-0.5918537E+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 = 15071.13883199
-Hartree energ DENC = -20569.50546809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93895298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03365546
eigenvalues EBANDS = -2938.42743383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.97150931 eV
energy without entropy = -366.00516476 energy(sigma->0) = -365.98272779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6794102E+02 (-0.6769626E+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 = 15071.13883199
-Hartree energ DENC = -20569.50546809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93895298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02730265
eigenvalues EBANDS = -3006.36210421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.91253249 eV
energy without entropy = -433.93983515 energy(sigma->0) = -433.92163338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1509456E+01 (-0.1506793E+01)
number of electron 184.0000032 magnetization
augmentation part 8.3509923 magnetization
Broyden mixing:
rms(total) = 0.43314E+01 rms(broyden)= 0.43290E+01
rms(prec ) = 0.44928E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -20569.50546809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93895298
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02771041
eigenvalues EBANDS = -3007.87196766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.42198818 eV
energy without entropy = -435.44969859 energy(sigma->0) = -435.43122499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4729573E+02 (-0.1519110E+02)
number of electron 184.0000036 magnetization
augmentation part 6.4487530 magnetization
Broyden mixing:
rms(total) = 0.21268E+01 rms(broyden)= 0.21260E+01
rms(prec ) = 0.21654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
1.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21003.35989565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.55902207
PAW double counting = 10228.84568766 -10083.46607834
entropy T*S EENTRO = 0.03351644
eigenvalues EBANDS = -2547.11904406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.12625430 eV
energy without entropy = -388.15977074 energy(sigma->0) = -388.13742645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3662678E+01 (-0.1372637E+01)
number of electron 184.0000040 magnetization
augmentation part 6.1466822 magnetization
Broyden mixing:
rms(total) = 0.10568E+01 rms(broyden)= 0.10565E+01
rms(prec ) = 0.10822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
1.2813 1.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21150.38676244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.99297917
PAW double counting = 15338.11199625 -15193.52227460
entropy T*S EENTRO = 0.02969670
eigenvalues EBANDS = -2404.06974925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.46357658 eV
energy without entropy = -384.49327328 energy(sigma->0) = -384.47347548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1451915E+01 (-0.2797615E+00)
number of electron 184.0000038 magnetization
augmentation part 6.2408634 magnetization
Broyden mixing:
rms(total) = 0.44581E+00 rms(broyden)= 0.44575E+00
rms(prec ) = 0.46457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.2616 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21224.48597204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.95241261
PAW double counting = 17589.89609318 -17445.53626466
entropy T*S EENTRO = 0.01589290
eigenvalues EBANDS = -2332.23436112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01166154 eV
energy without entropy = -383.02755444 energy(sigma->0) = -383.01695917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6064801E+00 (-0.6824520E-01)
number of electron 184.0000038 magnetization
augmentation part 6.2136668 magnetization
Broyden mixing:
rms(total) = 0.10057E+00 rms(broyden)= 0.10050E+00
rms(prec ) = 0.12098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
2.2704 1.0262 1.0262 1.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21309.74407168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18127513
PAW double counting = 19340.93277110 -19196.89483551
entropy T*S EENTRO = 0.03191985
eigenvalues EBANDS = -2250.29277795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.40518148 eV
energy without entropy = -382.43710132 energy(sigma->0) = -382.41582143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5471188E-01 (-0.2537805E-01)
number of electron 184.0000039 magnetization
augmentation part 6.1981946 magnetization
Broyden mixing:
rms(total) = 0.10477E+00 rms(broyden)= 0.10465E+00
rms(prec ) = 0.12110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
2.2533 1.2772 0.9908 0.9908 0.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21332.74773713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.77444138
PAW double counting = 19410.27484241 -19266.19834994
entropy T*S EENTRO = 0.03370352
eigenvalues EBANDS = -2227.86790743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.35046960 eV
energy without entropy = -382.38417312 energy(sigma->0) = -382.36170411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1701111E-01 (-0.1547666E-01)
number of electron 184.0000038 magnetization
augmentation part 6.2019363 magnetization
Broyden mixing:
rms(total) = 0.67832E-01 rms(broyden)= 0.67665E-01
rms(prec ) = 0.84022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.2125 1.4897 1.1325 1.1325 0.8898 0.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21338.65379599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.85408893
PAW double counting = 19405.71226568 -19261.60963450
entropy T*S EENTRO = 0.03903836
eigenvalues EBANDS = -2222.05595854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33345848 eV
energy without entropy = -382.37249684 energy(sigma->0) = -382.34647127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2796562E-01 (-0.2227169E-02)
number of electron 184.0000038 magnetization
augmentation part 6.2024235 magnetization
Broyden mixing:
rms(total) = 0.41619E-01 rms(broyden)= 0.41610E-01
rms(prec ) = 0.57212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
2.4658 2.4658 1.1208 1.1208 0.8954 0.8150 0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21355.49154737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.14289250
PAW double counting = 19415.19435229 -19271.03705264
entropy T*S EENTRO = 0.03946818
eigenvalues EBANDS = -2205.53414341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30549286 eV
energy without entropy = -382.34496104 energy(sigma->0) = -382.31864892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2078626E-01 (-0.2102579E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1980367 magnetization
Broyden mixing:
rms(total) = 0.24861E-01 rms(broyden)= 0.24786E-01
rms(prec ) = 0.35627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.4912 2.4912 1.1594 1.1594 1.0263 0.7945 0.7945 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21380.65144148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.56311185
PAW double counting = 19405.32102435 -19261.10518282
entropy T*S EENTRO = 0.03849543
eigenvalues EBANDS = -2180.83125151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28470660 eV
energy without entropy = -382.32320203 energy(sigma->0) = -382.29753841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2620462E-02 (-0.9972300E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1958610 magnetization
Broyden mixing:
rms(total) = 0.21005E-01 rms(broyden)= 0.20977E-01
rms(prec ) = 0.29510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
2.7765 2.6423 1.1983 1.1983 1.0154 1.0154 0.7837 0.6211 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21389.21278942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.68222314
PAW double counting = 19404.45102736 -19260.23288046
entropy T*S EENTRO = 0.03820613
eigenvalues EBANDS = -2172.39365140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28732706 eV
energy without entropy = -382.32553319 energy(sigma->0) = -382.30006244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4817458E-02 (-0.3550413E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1946837 magnetization
Broyden mixing:
rms(total) = 0.12621E-01 rms(broyden)= 0.12614E-01
rms(prec ) = 0.19328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
3.4642 2.5229 1.4736 1.4736 1.0218 1.0218 0.9751 0.7015 0.7015 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21400.19619076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.78668570
PAW double counting = 19378.88477624 -19234.64931243
entropy T*S EENTRO = 0.03832352
eigenvalues EBANDS = -2161.53696438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29214452 eV
energy without entropy = -382.33046804 energy(sigma->0) = -382.30491903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1110966E-01 (-0.5948167E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1934695 magnetization
Broyden mixing:
rms(total) = 0.94401E-02 rms(broyden)= 0.94251E-02
rms(prec ) = 0.12962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
4.3626 2.4903 2.1623 1.1708 1.1708 1.0512 1.0512 0.9583 0.6475 0.6475
0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21411.80482765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.87873351
PAW double counting = 19357.84609941 -19213.60208345
entropy T*S EENTRO = 0.03736786
eigenvalues EBANDS = -2150.03908145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30325418 eV
energy without entropy = -382.34062204 energy(sigma->0) = -382.31571013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9000932E-02 (-0.2961869E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1934334 magnetization
Broyden mixing:
rms(total) = 0.77755E-02 rms(broyden)= 0.77719E-02
rms(prec ) = 0.95231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
5.0106 2.3948 2.3948 1.2176 1.2176 1.0877 1.0877 0.3965 0.9176 0.7134
0.7134 0.8051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21418.69557063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.92194422
PAW double counting = 19350.65698793 -19206.41096040
entropy T*S EENTRO = 0.03684782
eigenvalues EBANDS = -2143.20204163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31225511 eV
energy without entropy = -382.34910293 energy(sigma->0) = -382.32453772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7029743E-02 (-0.7125112E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1939097 magnetization
Broyden mixing:
rms(total) = 0.50371E-02 rms(broyden)= 0.50312E-02
rms(prec ) = 0.62746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
5.3763 2.4579 2.4579 1.4450 1.4450 1.0678 1.0678 1.0023 1.0023 1.0113
0.3965 0.6799 0.6799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21421.32969419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.92819734
PAW double counting = 19353.72872873 -19209.48184218
entropy T*S EENTRO = 0.03704033
eigenvalues EBANDS = -2140.58225247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.31928485 eV
energy without entropy = -382.35632518 energy(sigma->0) = -382.33163163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8534517E-02 (-0.4763942E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1935912 magnetization
Broyden mixing:
rms(total) = 0.23532E-02 rms(broyden)= 0.23522E-02
rms(prec ) = 0.33685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
6.7248 2.9572 2.1433 2.1433 1.3216 1.3216 1.0697 1.0697 0.9365 0.9365
0.9016 0.6847 0.6847 0.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21423.06059874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.92346835
PAW double counting = 19362.57503652 -19218.32842609
entropy T*S EENTRO = 0.03707408
eigenvalues EBANDS = -2138.85491107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32781937 eV
energy without entropy = -382.36489345 energy(sigma->0) = -382.34017740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5608833E-02 (-0.2855510E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1937278 magnetization
Broyden mixing:
rms(total) = 0.23151E-02 rms(broyden)= 0.23125E-02
rms(prec ) = 0.27925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
7.0185 3.1916 2.2392 2.2392 1.3619 1.3619 1.0756 1.0756 1.0855 1.0855
0.3965 0.9447 0.9273 0.6861 0.6861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.28131577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.91383426
PAW double counting = 19364.84635324 -19220.59852335
entropy T*S EENTRO = 0.03721272
eigenvalues EBANDS = -2137.63152690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33342820 eV
energy without entropy = -382.37064092 energy(sigma->0) = -382.34583244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3104108E-02 (-0.2307790E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1936140 magnetization
Broyden mixing:
rms(total) = 0.12710E-02 rms(broyden)= 0.12687E-02
rms(prec ) = 0.15781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6799
7.3284 3.5643 2.3366 1.6629 1.6629 1.2573 1.2573 1.1918 0.9658 0.9658
1.0302 1.0302 0.3965 0.8591 0.6847 0.6847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.59197129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90959521
PAW double counting = 19365.37541783 -19221.12789288
entropy T*S EENTRO = 0.03700785
eigenvalues EBANDS = -2137.31922661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33653231 eV
energy without entropy = -382.37354016 energy(sigma->0) = -382.34886826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1063690E-02 (-0.3021105E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1935078 magnetization
Broyden mixing:
rms(total) = 0.10180E-02 rms(broyden)= 0.10175E-02
rms(prec ) = 0.12576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
7.6862 3.9947 2.3867 2.3867 1.6434 1.6434 1.0664 1.0664 1.1579 1.1579
0.3965 0.9991 0.9991 1.0286 0.8381 0.6869 0.6869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.74171841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90822557
PAW double counting = 19365.90625615 -19221.65935668
entropy T*S EENTRO = 0.03701121
eigenvalues EBANDS = -2137.16855142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33759600 eV
energy without entropy = -382.37460721 energy(sigma->0) = -382.34993307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1396825E-02 (-0.8133760E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1936396 magnetization
Broyden mixing:
rms(total) = 0.64344E-03 rms(broyden)= 0.64290E-03
rms(prec ) = 0.77032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
7.9682 4.6204 2.4937 2.4937 1.5469 1.5469 1.2087 1.2087 1.2286 0.3965
1.0111 1.0111 0.9995 0.9995 0.6865 0.6865 0.8569 0.8037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.83218634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90475543
PAW double counting = 19365.21540799 -19220.96786849
entropy T*S EENTRO = 0.03703046
eigenvalues EBANDS = -2137.07666947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33899282 eV
energy without entropy = -382.37602329 energy(sigma->0) = -382.35133631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4179990E-03 (-0.1416265E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1935883 magnetization
Broyden mixing:
rms(total) = 0.41963E-03 rms(broyden)= 0.41928E-03
rms(prec ) = 0.51494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7853
8.2243 4.8458 2.6130 2.6130 1.5627 1.5627 1.3083 1.3083 1.0587 1.0587
0.3965 1.1554 1.1554 0.9760 0.9760 0.6864 0.6864 0.8668 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.87552121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90491151
PAW double counting = 19365.67990554 -19221.43259312
entropy T*S EENTRO = 0.03705643
eigenvalues EBANDS = -2137.03370757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33941082 eV
energy without entropy = -382.37646725 energy(sigma->0) = -382.35176297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2557131E-03 (-0.1064210E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1935145 magnetization
Broyden mixing:
rms(total) = 0.32727E-03 rms(broyden)= 0.32697E-03
rms(prec ) = 0.39309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
8.3219 5.3545 2.7283 2.5060 1.5199 1.5199 1.2344 1.2344 1.3701 1.3701
1.0263 1.0263 0.3965 1.1503 0.9561 0.9561 0.6862 0.6862 0.9517 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.90415186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90489048
PAW double counting = 19365.44605305 -19221.19879355
entropy T*S EENTRO = 0.03704456
eigenvalues EBANDS = -2137.00524681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33966654 eV
energy without entropy = -382.37671110 energy(sigma->0) = -382.35201473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1298586E-03 (-0.4179213E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1935057 magnetization
Broyden mixing:
rms(total) = 0.24456E-03 rms(broyden)= 0.24439E-03
rms(prec ) = 0.28894E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8236
8.4769 5.5526 2.9224 2.5631 1.8571 1.7415 1.7415 1.1983 1.1983 1.0797
1.0797 1.2318 1.2318 0.3965 0.9789 0.9789 0.6864 0.6864 0.9954 0.8835
0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.91849133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90487260
PAW double counting = 19365.58078845 -19221.33359276
entropy T*S EENTRO = 0.03704810
eigenvalues EBANDS = -2136.99095904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33979640 eV
energy without entropy = -382.37684449 energy(sigma->0) = -382.35214576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1070820E-03 (-0.3421630E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1935128 magnetization
Broyden mixing:
rms(total) = 0.13226E-03 rms(broyden)= 0.13216E-03
rms(prec ) = 0.16164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
8.6157 5.9862 3.5696 2.5511 2.2124 1.6103 1.6103 1.3039 1.3039 1.3984
1.0525 1.0525 1.1690 1.1690 0.3965 0.9793 0.9793 0.6863 0.6863 0.9105
0.9105 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.93821265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90493101
PAW double counting = 19365.21188969 -19220.96465132
entropy T*S EENTRO = 0.03705633
eigenvalues EBANDS = -2136.97145412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33990348 eV
energy without entropy = -382.37695981 energy(sigma->0) = -382.35225559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4907428E-04 (-0.3099974E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1935464 magnetization
Broyden mixing:
rms(total) = 0.12543E-03 rms(broyden)= 0.12534E-03
rms(prec ) = 0.13885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
8.6255 6.1359 3.7166 2.5541 2.3408 1.5822 1.5822 1.2876 1.2876 1.3215
1.3215 0.3965 1.0663 1.0663 1.3046 0.6863 0.6863 0.9777 0.9777 1.0309
0.9154 0.9154 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.94617550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90477551
PAW double counting = 19364.99816247 -19220.75085473
entropy T*S EENTRO = 0.03706127
eigenvalues EBANDS = -2136.96345915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33995255 eV
energy without entropy = -382.37701382 energy(sigma->0) = -382.35230631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1582028E-04 (-0.9156160E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1935416 magnetization
Broyden mixing:
rms(total) = 0.82074E-04 rms(broyden)= 0.82054E-04
rms(prec ) = 0.92687E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
8.6153 6.5490 4.0170 2.5899 2.5899 1.6581 1.6581 1.3513 1.3513 1.4344
1.4344 0.3965 1.0530 1.0530 1.1828 1.1828 0.6864 0.6864 1.0638 0.9525
0.9525 0.8310 0.8728 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.95236297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90491129
PAW double counting = 19365.13024933 -19220.88298201
entropy T*S EENTRO = 0.03705805
eigenvalues EBANDS = -2136.95737965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33996837 eV
energy without entropy = -382.37702642 energy(sigma->0) = -382.35232106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1346322E-04 (-0.7443793E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1935282 magnetization
Broyden mixing:
rms(total) = 0.67829E-04 rms(broyden)= 0.67765E-04
rms(prec ) = 0.74431E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
8.7277 6.7533 4.2853 2.6888 2.4831 1.7414 1.7414 1.3019 1.3019 1.4540
1.4540 1.1273 1.1273 0.3965 1.0261 1.0261 1.0312 1.0312 0.9719 0.9719
0.6863 0.6863 0.9143 0.9143 0.8003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.95700287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90498198
PAW double counting = 19365.24124613 -19220.99401253
entropy T*S EENTRO = 0.03705842
eigenvalues EBANDS = -2136.95279054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33998184 eV
energy without entropy = -382.37704025 energy(sigma->0) = -382.35233464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4404741E-05 (-0.2182455E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1935282 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15071.13883199
-Hartree energ DENC = -21424.95784800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.90490492
PAW double counting = 19365.18580728 -19220.93854904
entropy T*S EENTRO = 0.03705925
eigenvalues EBANDS = -2136.95189825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33998624 eV
energy without entropy = -382.37704549 energy(sigma->0) = -382.35233932
--------------------------------------------------------------------------------------------------------
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 -57.4998 2 -57.4049 3 -57.9378 4 -57.6144 5 -57.1704
6 -57.9953 7 -92.9756 8 -93.4497 9 -93.0744 10 -92.7127
11 -92.6716 12 -93.1873 13 -93.4928 14 -93.1154 15 -92.6225
16 -92.9370 17 -79.3995 18 -79.6168 19 -80.3908 20 -80.1898
21 -79.5566 22 -79.8787 23 -80.5395 24 -80.3582 25 -71.9276
26 -72.1300 27 -72.1594 28 -71.9659 29 -72.5103 30 -72.0581
31 -41.6934 32 -41.5713 33 -43.4711 34 -41.2189 35 -41.1833
36 -41.3130 37 -41.7130 38 -41.7474 39 -41.6800 40 -44.8272
41 -44.7239 42 -39.7313 43 -40.0635 44 -39.7284 45 -39.8633
46 -39.6523 47 -39.8021 48 -42.8253 49 -42.8948 50 -44.1999
51 -43.5463 52 -41.7734 53 -41.7087 54 -43.6266 55 -41.6303
56 -41.5809 57 -41.5281 58 -41.8590 59 -41.8688 60 -41.8041
61 -44.8685 62 -44.7295 63 -39.7486 64 -39.9933 65 -39.5936
66 -39.4938 67 -39.9395 68 -39.7896 69 -43.3288 70 -43.3205
71 -42.7427 72 -42.7919
E-fermi : -5.0246 XC(G=0): -1.0218 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1701 2.00000
2 -24.9883 2.00000
3 -24.6033 2.00000
4 -24.4455 2.00000
5 -24.2036 2.00000
6 -24.0662 2.00000
7 -23.6988 2.00000
8 -23.5353 2.00000
9 -21.0611 2.00000
10 -20.7500 2.00000
11 -20.2943 2.00000
12 -20.2308 2.00000
13 -19.5777 2.00000
14 -19.5196 2.00000
15 -17.3398 2.00000
16 -17.2133 2.00000
17 -16.9124 2.00000
18 -16.6856 2.00000
19 -16.4570 2.00000
20 -16.2926 2.00000
21 -13.7918 2.00000
22 -13.5636 2.00000
23 -13.4937 2.00000
24 -13.1539 2.00000
25 -13.0385 2.00000
26 -12.8147 2.00000
27 -12.6423 2.00000
28 -12.4785 2.00000
29 -12.2676 2.00000
30 -12.1859 2.00000
31 -11.7677 2.00000
32 -11.7065 2.00000
33 -11.6862 2.00000
34 -11.5721 2.00000
35 -11.3589 2.00000
36 -11.1836 2.00000
37 -10.5589 2.00000
38 -10.4021 2.00000
39 -10.2749 2.00000
40 -10.1489 2.00000
41 -10.0283 2.00000
42 -9.9053 2.00000
43 -9.9020 2.00000
44 -9.7413 2.00000
45 -9.6816 2.00000
46 -9.6440 2.00000
47 -9.5770 2.00000
48 -9.4945 2.00000
49 -9.4668 2.00000
50 -9.3901 2.00000
51 -9.3205 2.00000
52 -9.2645 2.00000
53 -9.1348 2.00000
54 -9.0811 2.00000
55 -9.0414 2.00000
56 -8.9605 2.00000
57 -8.8601 2.00000
58 -8.8040 2.00000
59 -8.7298 2.00000
60 -8.6096 2.00000
61 -8.4548 2.00000
62 -8.3270 2.00000
63 -8.2421 2.00000
64 -8.2110 2.00000
65 -8.1556 2.00000
66 -8.0826 2.00000
67 -7.9574 2.00000
68 -7.9007 2.00000
69 -7.8811 2.00000
70 -7.7524 2.00000
71 -7.6008 2.00000
72 -7.5885 2.00000
73 -7.4700 2.00000
74 -7.3532 2.00000
75 -7.2209 2.00000
76 -7.1938 2.00000
77 -7.0415 2.00000
78 -6.9549 2.00000
79 -6.8483 2.00000
80 -6.8128 2.00000
81 -6.7742 2.00000
82 -6.7123 2.00000
83 -6.5599 2.00000
84 -6.5418 2.00000
85 -6.1335 2.00000
86 -5.9776 2.00000
87 -5.9304 2.00000
88 -5.7094 2.00001
89 -5.6029 2.00034
90 -5.3270 2.05424
91 -5.2196 2.04463
92 -5.1594 1.90077
93 -0.8450 -0.00000
94 -0.7284 -0.00000
95 -0.4136 -0.00000
96 -0.2551 -0.00000
97 -0.1765 -0.00000
98 -0.1267 -0.00000
99 -0.0284 -0.00000
100 0.0013 -0.00000
101 0.1750 -0.00000
102 0.2528 -0.00000
103 0.2582 -0.00000
104 0.3206 0.00000
105 0.3904 0.00000
106 0.4307 0.00000
107 0.5171 0.00000
108 0.5335 0.00000
109 0.5600 0.00000
110 0.6026 0.00000
111 0.6653 0.00000
112 0.6933 0.00000
113 0.7000 0.00000
114 0.7122 0.00000
115 0.7768 0.00000
116 0.7990 0.00000
117 0.8141 0.00000
118 0.8416 0.00000
119 0.8676 0.00000
120 0.8847 0.00000
121 0.9153 0.00000
122 0.9286 0.00000
123 1.0014 0.00000
124 1.0427 0.00000
125 1.0736 0.00000
126 1.0972 0.00000
127 1.1064 0.00000
128 1.1536 0.00000
129 1.1687 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.001 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.001 -4.311 0.001 -0.003 8.436 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.432 -0.001
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.001 8.423
-0.004 -0.005 8.436 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.013 -0.003 8.432 -0.001 0.005 -18.633 0.003
0.003 0.004 0.005 -0.001 8.423 -0.010 0.003 -18.616
total augmentation occupancy for first ion, spin component: 1
7.368 -3.140 0.087 0.183 -0.018 0.013 0.029 -0.003
-3.140 1.365 -0.067 -0.146 0.025 -0.007 -0.016 0.002
0.087 -0.067 1.593 -0.003 -0.009 0.138 -0.003 0.005
0.183 -0.146 -0.003 1.596 0.009 -0.003 0.133 -0.001
-0.018 0.025 -0.009 0.009 1.631 0.005 -0.001 0.126
0.013 -0.007 0.138 -0.003 0.005 0.012 -0.001 0.001
0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.003 0.002 0.005 -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 4687.62266 4548.78134 5834.72245 608.64351 -500.41207 1183.79774
Hartree 6667.77721 6646.99758 8110.18663 541.85658 -427.15707 1152.51347
E(xc) -725.58613 -725.95554 -726.02025 0.13975 -0.40969 -0.24444
Local -13335.29853-13179.09819-15925.16094 -1148.70836 905.87530 -2341.69374
n-local -68.36749 -63.67564 -65.80420 -1.05718 1.82201 0.31249
augment 10.84153 10.14426 10.07016 -0.27245 1.37343 -0.16203
Kinetic 2752.00305 2746.67364 2743.57427 0.58487 20.45059 6.88161
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.7550546 -3.3698124 -5.6691230 1.1867348 1.5425097 1.4051114
in kB 0.3124343 -0.5998930 -1.0092156 0.2112622 0.2745971 0.2501375
external PRESSURE = -0.4322248 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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-.393E+02 -.861E+02 -.752E+02 0.398E+02 0.913E+02 0.809E+02 -.508E+00 -.540E+01 -.600E+01 -.385E-05 -.393E-04 0.456E-05
-.462E+02 0.147E+02 0.533E+02 0.469E+02 -.149E+02 -.561E+02 -.571E+00 0.939E-01 0.297E+01 0.279E-04 0.688E-05 -.123E-04
-.727E+02 0.288E+02 -.188E+02 0.756E+02 -.301E+02 0.208E+02 -.254E+01 0.940E+00 -.176E+01 0.176E-04 -.752E-05 -.383E-05
0.355E+02 0.462E+02 0.104E+01 -.380E+02 -.474E+02 -.985E-01 0.258E+01 0.134E+01 -.886E+00 -.207E-04 -.132E-04 0.510E-05
0.520E+01 0.228E+01 0.538E+02 -.570E+01 -.712E+00 -.560E+02 0.580E+00 -.166E+01 0.243E+01 0.610E-06 0.985E-05 -.119E-04
0.331E+02 -.165E+01 -.301E+02 -.357E+02 0.392E+01 0.304E+02 0.245E+01 -.205E+01 -.265E+00 -.159E-05 -.112E-05 0.267E-05
0.162E+02 0.588E+02 -.250E+02 -.171E+02 -.613E+02 0.253E+02 0.108E+01 0.280E+01 -.305E+00 0.284E-05 -.989E-05 -.105E-04
-.275E+02 -.577E+02 -.575E+02 0.287E+02 0.653E+02 0.595E+02 -.107E+01 -.717E+01 -.186E+01 0.153E-04 0.398E-04 0.621E-05
-.782E+02 0.580E+02 -.459E+02 0.845E+02 -.625E+02 0.476E+02 -.592E+01 0.424E+01 -.159E+01 0.447E-04 -.223E-04 -.832E-05
-.706E+02 0.127E+02 0.654E+02 0.754E+02 -.112E+02 -.699E+02 -.503E+01 -.146E+01 0.471E+01 0.149E-05 0.258E-04 0.176E-04
-.348E+02 0.849E+02 -.310E+02 0.367E+02 -.902E+02 0.351E+02 -.185E+01 0.545E+01 -.412E+01 -.578E-05 0.339E-04 0.105E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.520E+02 -.322E+02 -.114E-12 -.199E-12 0.995E-13 -.395E+02 0.519E+02 0.322E+02 0.742E-03 -.752E-03 0.201E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.60427 10.51726 5.02483 -0.203471 0.047929 -0.011217
8.18801 7.90470 4.31108 -0.014004 -0.059102 0.009864
4.28298 9.09472 3.54943 -0.037773 -0.057820 -0.003874
19.46271 12.91982 7.16783 -0.375392 -1.043029 0.109201
16.73440 11.64033 7.64255 1.267345 0.256667 -0.821229
17.71766 15.51224 7.15066 -0.175290 0.177650 0.000272
8.18984 9.76115 4.39166 0.094510 0.055881 0.145534
5.21704 10.69585 3.82177 -0.161522 0.048869 -0.146671
10.86287 10.73180 5.54096 -0.553398 -0.860146 -0.244354
13.40633 9.40687 5.26506 -0.244181 0.039239 0.766046
11.36702 8.36879 7.41304 -0.183957 0.007837 0.258172
18.28162 11.54927 6.59914 -0.567718 0.304805 0.075560
19.17961 14.60144 6.45647 -0.267043 -0.628833 0.330299
18.96557 8.42717 6.39791 -0.221530 -0.186265 -0.758345
16.97528 6.46426 5.35184 -0.572929 -0.441797 -1.021375
16.82148 7.36815 8.27228 -0.027251 -0.650105 -0.689416
8.60702 10.39428 2.92415 0.011790 -0.024156 0.002476
9.28523 10.23081 5.52988 0.500289 0.222920 0.200180
5.95317 11.23217 2.40958 0.206888 -0.238122 0.419497
4.14499 11.90335 4.24354 0.287035 0.061064 -0.171737
17.79243 11.74333 5.02525 0.224097 0.061096 -0.155404
18.83220 10.00359 6.78638 0.045272 0.767462 0.279892
19.02628 14.32120 4.82799 -0.021734 0.087446 -0.366648
20.53495 15.49212 6.65860 0.758240 0.966059 0.321708
11.84216 9.37392 6.08577 0.814113 1.011576 -1.089875
10.53908 9.18561 8.68593 -0.083757 -0.177811 -0.182703
13.78348 11.05149 4.98897 -3.752571 -2.456993 0.336098
17.54106 7.45035 6.63795 0.363389 0.656575 1.331738
17.89528 7.72468 9.55829 -0.274384 -0.116108 -0.143744
17.98435 5.19380 4.75686 0.261368 -0.026770 -0.032246
6.27722 9.94715 5.90979 -0.057206 0.000854 0.004885
6.87457 11.52761 5.38241 -0.000517 -0.049609 -0.025834
7.86531 10.83746 2.46579 -0.062259 0.050184 -0.059059
8.03303 7.44744 5.29807 -0.017534 -0.007426 0.034322
9.14239 7.53041 3.91285 0.023947 0.031451 -0.008911
7.39293 7.56124 3.63941 -0.105755 -0.132544 -0.095595
3.48536 9.21483 2.79773 0.034901 -0.028918 0.039123
3.81822 8.74686 4.48928 0.020387 0.020875 -0.088644
4.95723 8.29294 3.20203 -0.062992 0.084736 0.021151
5.39881 11.67457 1.76078 -0.269187 0.215836 -0.310578
3.30776 11.63535 4.63530 -0.315366 -0.077368 0.139584
11.25707 11.13100 4.16178 -0.008896 -0.038780 0.067896
10.98395 11.88738 6.45060 0.001097 0.232510 0.233250
14.40361 8.76264 6.11272 0.375464 -0.480723 0.491556
13.47881 8.75765 3.97843 -0.210939 -0.562020 -0.838812
10.43225 7.34886 6.88677 -0.148879 -0.191176 0.031446
12.59362 7.75228 7.97141 0.128680 -0.075450 0.048771
9.57826 9.49336 8.53256 0.182311 0.042636 0.145151
11.04325 9.76684 9.34890 -0.097633 0.078043 0.009588
14.59421 11.44369 4.78830 5.225319 1.759975 -1.707855
13.35238 11.67984 5.59250 -1.266680 1.486938 1.563528
19.31278 12.90432 8.26014 0.028389 0.232567 0.076098
20.49884 12.60341 7.02092 0.335289 0.092836 -0.224458
18.17931 12.50760 4.54960 -0.018786 -0.055059 0.130261
16.88602 11.74896 8.67821 0.470427 0.294514 1.685331
16.32039 10.68600 7.52219 -1.203279 -1.690013 -0.293704
16.04295 12.38235 7.32962 -0.827708 0.867223 -0.488976
17.68459 16.51397 6.70224 -0.046474 0.164468 -0.032460
17.75391 15.64404 8.24107 0.091569 -0.040976 0.059462
16.76221 15.03012 6.91512 -0.081726 -0.136164 -0.047211
19.20235 15.07100 4.23812 -0.016286 -0.002433 -0.072798
20.56748 16.13797 7.39043 0.006755 -0.228565 -0.325548
19.25440 8.34359 4.92471 0.071191 -0.111477 0.133948
20.11058 7.98032 7.19559 0.317500 -0.307130 0.231781
15.71026 5.81312 5.82607 0.109421 0.092715 0.056193
16.70196 7.30948 4.13389 0.076658 -0.098655 0.226681
15.71281 8.33177 8.39906 -0.162729 0.221928 0.031036
16.30074 5.96174 8.42228 0.121829 0.231141 0.018070
18.05009 8.68850 9.79883 0.132346 0.476111 0.212273
18.70176 7.15734 9.76244 0.344573 -0.228415 0.086174
18.72609 5.40986 4.08605 -0.175150 -0.038394 0.170980
18.26219 4.41672 5.35750 -0.038506 0.097737 -0.075795
-----------------------------------------------------------------------------------
total drift: -0.001843 -0.069614 -0.001773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.3399862400 eV
energy without entropy= -382.3770454947 energy(sigma->0) = -382.35233932
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.503 0.013 2.189
2 0.673 1.511 0.017 2.201
3 0.671 1.500 0.017 2.189
4 0.673 1.498 0.014 2.184
5 0.683 1.571 0.020 2.273
6 0.673 1.513 0.017 2.204
7 0.671 0.974 0.341 1.986
8 0.673 0.962 0.318 1.953
9 0.680 0.966 0.265 1.911
10 0.685 1.006 0.245 1.936
11 0.680 0.993 0.245 1.918
12 0.665 0.953 0.329 1.947
13 0.675 0.988 0.344 2.007
14 0.675 0.973 0.282 1.929
15 0.678 0.987 0.247 1.912
16 0.680 0.976 0.231 1.887
17 1.244 2.951 0.010 4.205
18 1.239 2.968 0.006 4.213
19 1.241 2.957 0.010 4.208
20 1.245 2.947 0.011 4.203
21 1.243 2.948 0.010 4.201
22 1.233 2.984 0.004 4.221
23 1.243 2.956 0.010 4.209
24 1.244 2.956 0.010 4.210
25 0.972 2.195 0.006 3.172
26 0.960 2.239 0.014 3.213
27 0.974 2.324 0.018 3.316
28 0.975 2.196 0.006 3.177
29 0.963 2.252 0.014 3.230
30 0.964 2.229 0.014 3.206
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.157 0.006 0.000 0.163
41 0.157 0.006 0.000 0.164
42 0.151 0.001 0.000 0.152
43 0.154 0.001 0.000 0.155
44 0.157 0.001 0.000 0.157
45 0.158 0.001 0.000 0.159
46 0.154 0.001 0.000 0.154
47 0.153 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.189 0.006 0.000 0.196
51 0.176 0.005 0.000 0.181
52 0.160 0.002 0.000 0.162
53 0.161 0.002 0.000 0.163
54 0.149 0.006 0.000 0.155
55 0.173 0.003 0.000 0.175
56 0.173 0.003 0.000 0.176
57 0.170 0.002 0.000 0.173
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.152 0.006 0.000 0.158
63 0.151 0.001 0.000 0.152
64 0.156 0.001 0.000 0.156
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.150
67 0.154 0.001 0.000 0.154
68 0.150 0.001 0.000 0.151
69 0.164 0.004 0.000 0.168
70 0.163 0.004 0.000 0.168
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.24 56.09 3.10 92.43
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 684.963
User time (sec): 613.624
System time (sec): 71.338
Elapsed time (sec): 685.662
Maximum memory used (kb): 1290604.
Average memory used (kb): N/A
Minor page faults: 356709
Major page faults: 0
Voluntary context switches: 12325