iterations/neb0_image01_iter39_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 06:15:08
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 0.203 0.531 0.303- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.254 0.397 0.258- 34 1.09 36 1.09 35 1.10 7 1.86
3 0.123 0.458 0.207- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.658 0.640 0.507- 52 1.10 53 1.11 13 1.85 12 1.89
5 0.560 0.578 0.513- 56 1.10 57 1.10 55 1.11 12 1.90
6 0.607 0.776 0.505- 60 1.10 58 1.11 59 1.11 13 1.89
7 0.256 0.490 0.263- 17 1.65 18 1.67 2 1.86 1 1.88
8 0.156 0.537 0.223- 20 1.65 19 1.67 1 1.85 3 1.86
9 0.349 0.542 0.339- 42 1.44 43 1.45 18 1.65 25 1.75
10 0.438 0.476 0.342- 44 1.46 45 1.47 27 1.72 25 1.74
11 0.363 0.424 0.464- 46 1.48 47 1.49 26 1.74 25 1.77
12 0.618 0.574 0.463- 21 1.67 22 1.67 4 1.89 5 1.90
13 0.655 0.725 0.460- 24 1.66 23 1.70 4 1.85 6 1.89
14 0.650 0.422 0.460- 63 1.51 64 1.51 22 1.66 28 1.75
15 0.583 0.321 0.386- 65 1.48 66 1.49 30 1.72 28 1.76
16 0.578 0.362 0.579- 67 1.51 68 1.52 29 1.74 28 1.75
17 0.267 0.517 0.161- 33 1.01 7 1.65
18 0.299 0.508 0.328- 9 1.65 7 1.67
19 0.180 0.560 0.127- 40 0.98 8 1.67
20 0.123 0.596 0.260- 41 1.00 8 1.65
21 0.617 0.581 0.352- 54 0.97 12 1.67
22 0.642 0.501 0.489- 14 1.66 12 1.67
23 0.660 0.710 0.348- 61 0.99 13 1.70
24 0.700 0.773 0.475- 62 0.96 13 1.66
25 0.384 0.481 0.384- 10 1.74 9 1.75 11 1.77
26 0.332 0.459 0.549- 48 1.01 49 1.04 11 1.74
27 0.461 0.554 0.352- 51 0.98 50 1.05 10 1.72
28 0.603 0.370 0.475- 16 1.75 14 1.75 15 1.76
29 0.612 0.382 0.669- 70 1.01 69 1.04 16 1.74
30 0.617 0.258 0.346- 71 1.00 72 1.04 15 1.72
31 0.191 0.502 0.361- 1 1.10
32 0.212 0.582 0.324- 1 1.11
33 0.244 0.546 0.131- 17 1.01
34 0.248 0.372 0.322- 2 1.09
35 0.285 0.376 0.233- 2 1.10
36 0.227 0.382 0.214- 2 1.09
37 0.097 0.467 0.157- 3 1.10
38 0.107 0.443 0.270- 3 1.10
39 0.145 0.417 0.184- 3 1.10
40 0.161 0.588 0.089- 19 0.98
41 0.092 0.582 0.281- 20 1.00
42 0.365 0.563 0.253- 9 1.44
43 0.346 0.598 0.399- 9 1.45
44 0.460 0.421 0.390- 10 1.46
45 0.439 0.459 0.247- 10 1.47
46 0.332 0.376 0.421- 11 1.48
47 0.403 0.389 0.501- 11 1.49
48 0.301 0.476 0.536- 26 1.01
49 0.346 0.493 0.591- 26 1.04
50 0.484 0.571 0.303- 27 1.05
51 0.468 0.579 0.406- 27 0.98
52 0.655 0.640 0.580- 4 1.10
53 0.692 0.625 0.492- 4 1.11
54 0.628 0.623 0.327- 21 0.97
55 0.557 0.571 0.586- 5 1.11
56 0.538 0.541 0.482- 5 1.10
57 0.544 0.626 0.499- 5 1.10
58 0.606 0.827 0.476- 6 1.11
59 0.610 0.781 0.579- 6 1.11
60 0.575 0.753 0.494- 6 1.10
61 0.662 0.751 0.311- 23 0.99
62 0.702 0.803 0.525- 24 0.96
63 0.660 0.416 0.362- 14 1.51
64 0.689 0.399 0.515- 14 1.51
65 0.541 0.291 0.418- 15 1.48
66 0.575 0.363 0.305- 15 1.49
67 0.539 0.408 0.589- 16 1.51
68 0.564 0.290 0.590- 16 1.52
69 0.619 0.433 0.678- 29 1.04
70 0.641 0.356 0.683- 29 1.01
71 0.640 0.268 0.299- 30 1.00
72 0.625 0.216 0.383- 30 1.04
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)
0.202892120 0.530559710 0.302894020
0.253788910 0.397292100 0.258281100
0.123450330 0.458385790 0.207121760
0.657675840 0.639938020 0.506743690
0.560310880 0.578028190 0.512666340
0.607436490 0.775904700 0.505439920
0.255706230 0.490179810 0.262517640
0.156349740 0.536511000 0.222878820
0.348872180 0.541884470 0.339144730
0.438331090 0.475581970 0.342436310
0.363459420 0.424102250 0.463758530
0.618467100 0.574008690 0.462742730
0.655450510 0.725287640 0.459562230
0.649805030 0.421825900 0.459797060
0.583052840 0.321317490 0.386387700
0.578191920 0.362183960 0.579271780
0.266694150 0.517377170 0.160803110
0.299054540 0.507671010 0.327824470
0.179870950 0.560354170 0.127214880
0.122811470 0.595932660 0.259627000
0.617462630 0.580578360 0.351857500
0.642218610 0.501157290 0.489119000
0.660177070 0.710298160 0.348373350
0.700327280 0.772625840 0.474931080
0.384422790 0.481008210 0.384050400
0.331564200 0.458854610 0.548667290
0.461139790 0.553980680 0.351578820
0.603350870 0.370406830 0.474878580
0.612258060 0.382242880 0.669472650
0.616684650 0.258466390 0.345677350
0.190783160 0.501835020 0.360623340
0.212165400 0.581613690 0.324484070
0.243876390 0.546432360 0.130622550
0.248367990 0.371923010 0.321869360
0.285102540 0.376064690 0.233016400
0.226799590 0.381848340 0.213884220
0.097295460 0.467170840 0.156677310
0.107287530 0.442915920 0.269905020
0.144742330 0.417043240 0.184092920
0.160616980 0.587740410 0.088588680
0.092390930 0.582459850 0.280500010
0.365380450 0.563297400 0.253462910
0.346165180 0.598367520 0.399233010
0.460109810 0.421038390 0.390297360
0.438894590 0.458791670 0.246795930
0.332420240 0.375917180 0.421409710
0.402904710 0.388613100 0.501359740
0.300555820 0.475565300 0.535865500
0.346121980 0.493462680 0.591156430
0.483536950 0.570933640 0.302867350
0.468404590 0.579131780 0.405622000
0.655381170 0.640491280 0.580006920
0.692325960 0.624508610 0.492198920
0.628227170 0.622522620 0.326912520
0.557284360 0.571211200 0.585669450
0.538389170 0.540668590 0.481711000
0.544421760 0.626479110 0.498547970
0.606124810 0.826729880 0.476445500
0.610202960 0.781153660 0.579190400
0.574631560 0.752562980 0.493636450
0.661882920 0.750881010 0.310896760
0.702381620 0.802843300 0.524782220
0.660312550 0.416301500 0.361753590
0.689120570 0.399014190 0.515138890
0.540915690 0.291327830 0.417633130
0.574998620 0.363012790 0.305438780
0.538504670 0.408209070 0.588524380
0.563713340 0.290009950 0.590113530
0.618777320 0.433013430 0.678181570
0.640519350 0.356171300 0.682615230
0.639606500 0.267830920 0.299060160
0.624755480 0.216248650 0.383297320
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)
0.20289212 0.53055971 0.30289402
0.25378891 0.39729210 0.25828110
0.12345033 0.45838579 0.20712176
0.65767584 0.63993802 0.50674369
0.56031088 0.57802819 0.51266634
0.60743649 0.77590470 0.50543992
0.25570623 0.49017981 0.26251764
0.15634974 0.53651100 0.22287882
0.34887218 0.54188447 0.33914473
0.43833109 0.47558197 0.34243631
0.36345942 0.42410225 0.46375853
0.61846710 0.57400869 0.46274273
0.65545051 0.72528764 0.45956223
0.64980503 0.42182590 0.45979706
0.58305284 0.32131749 0.38638770
0.57819192 0.36218396 0.57927178
0.26669415 0.51737717 0.16080311
0.29905454 0.50767101 0.32782447
0.17987095 0.56035417 0.12721488
0.12281147 0.59593266 0.25962700
0.61746263 0.58057836 0.35185750
0.64221861 0.50115729 0.48911900
0.66017707 0.71029816 0.34837335
0.70032728 0.77262584 0.47493108
0.38442279 0.48100821 0.38405040
0.33156420 0.45885461 0.54866729
0.46113979 0.55398068 0.35157882
0.60335087 0.37040683 0.47487858
0.61225806 0.38224288 0.66947265
0.61668465 0.25846639 0.34567735
0.19078316 0.50183502 0.36062334
0.21216540 0.58161369 0.32448407
0.24387639 0.54643236 0.13062255
0.24836799 0.37192301 0.32186936
0.28510254 0.37606469 0.23301640
0.22679959 0.38184834 0.21388422
0.09729546 0.46717084 0.15667731
0.10728753 0.44291592 0.26990502
0.14474233 0.41704324 0.18409292
0.16061698 0.58774041 0.08858868
0.09239093 0.58245985 0.28050001
0.36538045 0.56329740 0.25346291
0.34616518 0.59836752 0.39923301
0.46010981 0.42103839 0.39029736
0.43889459 0.45879167 0.24679593
0.33242024 0.37591718 0.42140971
0.40290471 0.38861310 0.50135974
0.30055582 0.47556530 0.53586550
0.34612198 0.49346268 0.59115643
0.48353695 0.57093364 0.30286735
0.46840459 0.57913178 0.40562200
0.65538117 0.64049128 0.58000692
0.69232596 0.62450861 0.49219892
0.62822717 0.62252262 0.32691252
0.55728436 0.57121120 0.58566945
0.53838917 0.54066859 0.48171100
0.54442176 0.62647911 0.49854797
0.60612481 0.82672988 0.47644550
0.61020296 0.78115366 0.57919040
0.57463156 0.75256298 0.49363645
0.66188292 0.75088101 0.31089676
0.70238162 0.80284330 0.52478222
0.66031255 0.41630150 0.36175359
0.68912057 0.39901419 0.51513889
0.54091569 0.29132783 0.41763313
0.57499862 0.36301279 0.30543878
0.53850467 0.40820907 0.58852438
0.56371334 0.29000995 0.59011353
0.61877732 0.43301343 0.67818157
0.64051935 0.35617130 0.68261523
0.63960650 0.26783092 0.29906016
0.62475548 0.21624865 0.38329732
position of ions in cartesian coordinates (Angst):
6.08676360 10.61119420 4.54341030
7.61366730 7.94584200 3.87421650
3.70350990 9.16771580 3.10682640
19.73027520 12.79876040 7.60115535
16.80932640 11.56056380 7.68999510
18.22309470 15.51809400 7.58159880
7.67118690 9.80359620 3.93776460
4.69049220 10.73022000 3.34318230
10.46616540 10.83768940 5.08717095
13.14993270 9.51163940 5.13654465
10.90378260 8.48204500 6.95637795
18.55401300 11.48017380 6.94114095
19.66351530 14.50575280 6.89343345
19.49415090 8.43651800 6.89695590
17.49158520 6.42634980 5.79581550
17.34575760 7.24367920 8.68907670
8.00082450 10.34754340 2.41204665
8.97163620 10.15342020 4.91736705
5.39612850 11.20708340 1.90822320
3.68434410 11.91865320 3.89440500
18.52387890 11.61156720 5.27786250
19.26655830 10.02314580 7.33678500
19.80531210 14.20596320 5.22560025
21.00981840 15.45251680 7.12396620
11.53268370 9.62016420 5.76075600
9.94692600 9.17709220 8.23000935
13.83419370 11.07961360 5.27368230
18.10052610 7.40813660 7.12317870
18.36774180 7.64485760 10.04208975
18.50053950 5.16932780 5.18516025
5.72349480 10.03670040 5.40935010
6.36496200 11.63227380 4.86726105
7.31629170 10.92864720 1.95933825
7.45103970 7.43846020 4.82804040
8.55307620 7.52129380 3.49524600
6.80398770 7.63696680 3.20826330
2.91886380 9.34341680 2.35015965
3.21862590 8.85831840 4.04857530
4.34226990 8.34086480 2.76139380
4.81850940 11.75480820 1.32883020
2.77172790 11.64919700 4.20750015
10.96141350 11.26594800 3.80194365
10.38495540 11.96735040 5.98849515
13.80329430 8.42076780 5.85446040
13.16683770 9.17583340 3.70193895
9.97260720 7.51834360 6.32114565
12.08714130 7.77226200 7.52039610
9.01667460 9.51130600 8.03798250
10.38365940 9.86925360 8.86734645
14.50610850 11.41867280 4.54301025
14.05213770 11.58263560 6.08433000
19.66143510 12.80982560 8.70010380
20.76977880 12.49017220 7.38298380
18.84681510 12.45045240 4.90368780
16.71853080 11.42422400 8.78504175
16.15167510 10.81337180 7.22566500
16.33265280 12.52958220 7.47821955
18.18374430 16.53459760 7.14668250
18.30608880 15.62307320 8.68785600
17.23894680 15.05125960 7.40454675
19.85648760 15.01762020 4.66345140
21.07144860 16.05686600 7.87173330
19.80937650 8.32603000 5.42630385
20.67361710 7.98028380 7.72708335
16.22747070 5.82655660 6.26449695
17.24995860 7.26025580 4.58158170
16.15514010 8.16418140 8.82786570
16.91140020 5.80019900 8.85170295
18.56331960 8.66026860 10.17272355
19.21558050 7.12342600 10.23922845
19.18819500 5.35661840 4.48590240
18.74266440 4.32497300 5.74945980
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2389
Maximum index for augmentation-charges 1422 (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) : 0.1443535E+04 (-0.4415420E+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 = 13715.74496854
-Hartree energ DENC = -19241.62345991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.34896511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01013598
eigenvalues EBANDS = -1099.79585544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.53470647 eV
energy without entropy = 1443.52457049 energy(sigma->0) = 1443.53132781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1219992E+04 (-0.1144040E+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 = 13715.74496854
-Hartree energ DENC = -19241.62345991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.34896511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05780272
eigenvalues EBANDS = -2319.83560560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.54262305 eV
energy without entropy = 223.48482033 energy(sigma->0) = 223.52335548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5857291E+03 (-0.5824356E+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 = 13715.74496854
-Hartree energ DENC = -19241.62345991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.34896511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031388
eigenvalues EBANDS = -2905.53722018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.18648037 eV
energy without entropy = -362.21679425 energy(sigma->0) = -362.19658500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7056561E+02 (-0.7027393E+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 = 13715.74496854
-Hartree energ DENC = -19241.62345991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.34896511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02530203
eigenvalues EBANDS = -2976.09781547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.75208752 eV
energy without entropy = -432.77738954 energy(sigma->0) = -432.76052153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1602075E+01 (-0.1599524E+01)
number of electron 184.0000140 magnetization
augmentation part 8.2575823 magnetization
Broyden mixing:
rms(total) = 0.42478E+01 rms(broyden)= 0.42454E+01
rms(prec ) = 0.44088E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -19241.62345991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.34896511
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02531355
eigenvalues EBANDS = -2977.69990162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.35416215 eV
energy without entropy = -434.37947569 energy(sigma->0) = -434.36260000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588811E+02 (-0.1493838E+02)
number of electron 184.0000119 magnetization
augmentation part 6.3501577 magnetization
Broyden mixing:
rms(total) = 0.20758E+01 rms(broyden)= 0.20751E+01
rms(prec ) = 0.21143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
1.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -19669.77615025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.60775450
PAW double counting = 10085.19916407 -9939.66524962
entropy T*S EENTRO = 0.04789735
eigenvalues EBANDS = -2523.86613861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.46604843 eV
energy without entropy = -388.51394578 energy(sigma->0) = -388.48201421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3481360E+01 (-0.1295699E+01)
number of electron 184.0000120 magnetization
augmentation part 6.0707050 magnetization
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10385E+01
rms(prec ) = 0.10639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
1.2861 1.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -19809.59204214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.67112774
PAW double counting = 14900.43241966 -14755.57840113
entropy T*S EENTRO = 0.02934363
eigenvalues EBANDS = -2387.93381045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.98468857 eV
energy without entropy = -385.01403219 energy(sigma->0) = -384.99446977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1491690E+01 (-0.1881985E+00)
number of electron 184.0000121 magnetization
augmentation part 6.1611303 magnetization
Broyden mixing:
rms(total) = 0.42205E+00 rms(broyden)= 0.42201E+00
rms(prec ) = 0.44078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
2.2898 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -19883.22252627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.72805084
PAW double counting = 17115.87331231 -16971.22797256
entropy T*S EENTRO = 0.04591748
eigenvalues EBANDS = -2316.67645484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49299890 eV
energy without entropy = -383.53891638 energy(sigma->0) = -383.50830473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5600087E+00 (-0.6110877E-01)
number of electron 184.0000121 magnetization
augmentation part 6.1320466 magnetization
Broyden mixing:
rms(total) = 0.10425E+00 rms(broyden)= 0.10412E+00
rms(prec ) = 0.12469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
2.3063 1.1013 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -19966.99609899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.95821843
PAW double counting = 18788.10972111 -18643.76004015
entropy T*S EENTRO = 0.04493497
eigenvalues EBANDS = -2236.27639969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93299019 eV
energy without entropy = -382.97792516 energy(sigma->0) = -382.94796851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4645163E-01 (-0.2562660E-01)
number of electron 184.0000121 magnetization
augmentation part 6.1221599 magnetization
Broyden mixing:
rms(total) = 0.90389E-01 rms(broyden)= 0.90215E-01
rms(prec ) = 0.10687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
2.2665 1.3451 1.0180 1.0180 0.5212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -19984.63886369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41646144
PAW double counting = 18838.92437920 -18694.53781635
entropy T*S EENTRO = 0.04699397
eigenvalues EBANDS = -2219.08436726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88653856 eV
energy without entropy = -382.93353253 energy(sigma->0) = -382.90220321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2978473E-01 (-0.2359947E-02)
number of electron 184.0000120 magnetization
augmentation part 6.1201557 magnetization
Broyden mixing:
rms(total) = 0.56683E-01 rms(broyden)= 0.56582E-01
rms(prec ) = 0.73140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
2.0498 2.0498 1.0942 1.0942 0.7776 0.4867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -19995.86981468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61091137
PAW double counting = 18831.51712496 -18687.08449964
entropy T*S EENTRO = 0.05048885
eigenvalues EBANDS = -2208.06763882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85675383 eV
energy without entropy = -382.90724268 energy(sigma->0) = -382.87358344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2609676E-01 (-0.2125188E-02)
number of electron 184.0000121 magnetization
augmentation part 6.1209695 magnetization
Broyden mixing:
rms(total) = 0.32723E-01 rms(broyden)= 0.32694E-01
rms(prec ) = 0.48140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
2.4488 2.4488 1.1159 1.1159 0.9784 0.6297 0.4865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20014.29661280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92728714
PAW double counting = 18817.81657140 -18673.32049311
entropy T*S EENTRO = 0.05092977
eigenvalues EBANDS = -2189.99501360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83065706 eV
energy without entropy = -382.88158683 energy(sigma->0) = -382.84763365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1051841E-01 (-0.4299635E-02)
number of electron 184.0000120 magnetization
augmentation part 6.1174037 magnetization
Broyden mixing:
rms(total) = 0.46021E-01 rms(broyden)= 0.45914E-01
rms(prec ) = 0.55981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
2.4905 2.4905 1.1021 1.1021 0.8357 0.8357 0.4608 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20033.22646477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25946836
PAW double counting = 18815.45257198 -18670.91713258
entropy T*S EENTRO = 0.05033540
eigenvalues EBANDS = -2171.42559118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82013866 eV
energy without entropy = -382.87047406 energy(sigma->0) = -382.83691712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1398853E-02 (-0.2875743E-02)
number of electron 184.0000120 magnetization
augmentation part 6.1174369 magnetization
Broyden mixing:
rms(total) = 0.21350E-01 rms(broyden)= 0.21207E-01
rms(prec ) = 0.31493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
2.6873 2.6873 1.1171 1.1171 0.9405 0.8106 0.8106 0.4393 0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20036.28141649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29258535
PAW double counting = 18808.41796837 -18663.87913862
entropy T*S EENTRO = 0.05073564
eigenvalues EBANDS = -2168.40614820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81873980 eV
energy without entropy = -382.86947545 energy(sigma->0) = -382.83565168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4060641E-02 (-0.7351826E-03)
number of electron 184.0000120 magnetization
augmentation part 6.1155832 magnetization
Broyden mixing:
rms(total) = 0.17735E-01 rms(broyden)= 0.17700E-01
rms(prec ) = 0.25109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
3.2912 2.5544 1.2805 1.2805 1.0701 1.0701 0.7397 0.7397 0.4333 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20047.26946870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42870535
PAW double counting = 18793.96082563 -18649.40526427
entropy T*S EENTRO = 0.05013529
eigenvalues EBANDS = -2157.57440786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82280044 eV
energy without entropy = -382.87293573 energy(sigma->0) = -382.83951221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1123538E-01 (-0.6580503E-03)
number of electron 184.0000120 magnetization
augmentation part 6.1143188 magnetization
Broyden mixing:
rms(total) = 0.16176E-01 rms(broyden)= 0.16126E-01
rms(prec ) = 0.20363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
3.5211 2.5237 1.3847 1.3847 1.0176 1.0176 0.7975 0.7975 0.6583 0.4402
0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20058.26098994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52922903
PAW double counting = 18775.56529019 -18631.00248846
entropy T*S EENTRO = 0.05129034
eigenvalues EBANDS = -2146.70304113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83403582 eV
energy without entropy = -382.88532616 energy(sigma->0) = -382.85113260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6067903E-02 (-0.2589606E-03)
number of electron 184.0000120 magnetization
augmentation part 6.1141226 magnetization
Broyden mixing:
rms(total) = 0.93706E-02 rms(broyden)= 0.93602E-02
rms(prec ) = 0.12950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
4.1106 2.4586 1.8925 1.2526 1.0957 1.0957 1.0486 0.7544 0.7544 0.5454
0.4414 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20062.20940163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55454348
PAW double counting = 18769.58674081 -18625.02234333
entropy T*S EENTRO = 0.05043297
eigenvalues EBANDS = -2142.78675016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84010373 eV
energy without entropy = -382.89053670 energy(sigma->0) = -382.85691472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1033026E-01 (-0.1689367E-03)
number of electron 184.0000120 magnetization
augmentation part 6.1142694 magnetization
Broyden mixing:
rms(total) = 0.77180E-02 rms(broyden)= 0.76902E-02
rms(prec ) = 0.99501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
5.0322 2.4489 2.4489 1.1558 1.1558 1.0860 1.0860 0.7695 0.7695 0.8243
0.5773 0.4394 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20068.08555295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58209212
PAW double counting = 18765.39299039 -18620.82533057
entropy T*S EENTRO = 0.04996842
eigenvalues EBANDS = -2136.95127553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85043399 eV
energy without entropy = -382.90040240 energy(sigma->0) = -382.86709012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7534553E-02 (-0.8361710E-04)
number of electron 184.0000120 magnetization
augmentation part 6.1142734 magnetization
Broyden mixing:
rms(total) = 0.42148E-02 rms(broyden)= 0.42032E-02
rms(prec ) = 0.55505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
5.5847 2.6437 2.3728 1.3539 1.1031 1.1031 1.1250 1.1250 0.7566 0.7566
0.7812 0.5554 0.4394 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20071.61566801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59482222
PAW double counting = 18763.93956567 -18619.37098034
entropy T*S EENTRO = 0.05036102
eigenvalues EBANDS = -2133.44274324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85796854 eV
energy without entropy = -382.90832956 energy(sigma->0) = -382.87475554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5916723E-02 (-0.4664563E-04)
number of electron 184.0000120 magnetization
augmentation part 6.1139607 magnetization
Broyden mixing:
rms(total) = 0.37135E-02 rms(broyden)= 0.37071E-02
rms(prec ) = 0.46026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
6.1699 2.9290 2.4042 1.4665 1.4665 1.2170 1.0463 1.0463 0.8085 0.8085
0.7330 0.7330 0.5408 0.4398 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20073.08838855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59264546
PAW double counting = 18765.81934292 -18621.25033288
entropy T*S EENTRO = 0.05056954
eigenvalues EBANDS = -2131.97439589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86388526 eV
energy without entropy = -382.91445480 energy(sigma->0) = -382.88074177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5639316E-02 (-0.2626477E-04)
number of electron 184.0000120 magnetization
augmentation part 6.1137879 magnetization
Broyden mixing:
rms(total) = 0.38272E-02 rms(broyden)= 0.38239E-02
rms(prec ) = 0.44759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
6.8256 3.2507 2.3915 1.9217 1.2636 1.2636 0.9179 0.9179 0.9767 0.9767
0.7860 0.7413 0.7413 0.4394 0.5351 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20074.07917599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58671822
PAW double counting = 18770.66227993 -18626.09351029
entropy T*S EENTRO = 0.05055009
eigenvalues EBANDS = -2130.98306068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86952458 eV
energy without entropy = -382.92007466 energy(sigma->0) = -382.88637461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3061034E-02 (-0.1466891E-04)
number of electron 184.0000120 magnetization
augmentation part 6.1137940 magnetization
Broyden mixing:
rms(total) = 0.12959E-02 rms(broyden)= 0.12839E-02
rms(prec ) = 0.17275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
7.3333 3.5938 2.2863 2.2863 1.3768 1.2153 1.2153 0.9345 0.9345 1.0408
1.0408 0.8585 0.7267 0.7267 0.4394 0.5354 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20074.57374213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58191506
PAW double counting = 18772.65584670 -18628.08649512
entropy T*S EENTRO = 0.05037608
eigenvalues EBANDS = -2130.48716034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87258561 eV
energy without entropy = -382.92296169 energy(sigma->0) = -382.88937764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2812306E-02 (-0.1707135E-04)
number of electron 184.0000120 magnetization
augmentation part 6.1138668 magnetization
Broyden mixing:
rms(total) = 0.11373E-02 rms(broyden)= 0.11347E-02
rms(prec ) = 0.13501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
7.7292 4.1360 2.4890 2.4890 1.6161 1.2255 1.2255 0.9287 0.9287 1.0064
1.0064 0.8285 0.8285 0.7386 0.7386 0.4394 0.5341 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20074.79849192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57578069
PAW double counting = 18773.08047495 -18628.51066406
entropy T*S EENTRO = 0.05036613
eigenvalues EBANDS = -2130.25953784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87539792 eV
energy without entropy = -382.92576405 energy(sigma->0) = -382.89218663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1029032E-02 (-0.4194338E-05)
number of electron 184.0000120 magnetization
augmentation part 6.1138253 magnetization
Broyden mixing:
rms(total) = 0.80882E-03 rms(broyden)= 0.80865E-03
rms(prec ) = 0.93450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
7.9645 4.4382 2.5895 2.5895 1.5096 1.5096 1.0316 1.0316 1.0508 1.0508
0.9433 0.9433 1.0153 0.7309 0.7309 0.7638 0.4394 0.5342 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20074.92674318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57523205
PAW double counting = 18773.76178774 -18629.19206924
entropy T*S EENTRO = 0.05037765
eigenvalues EBANDS = -2130.13168610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87642695 eV
energy without entropy = -382.92680460 energy(sigma->0) = -382.89321950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4690714E-03 (-0.2116103E-05)
number of electron 184.0000120 magnetization
augmentation part 6.1137380 magnetization
Broyden mixing:
rms(total) = 0.55264E-03 rms(broyden)= 0.55223E-03
rms(prec ) = 0.65407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
8.1649 4.8626 2.6389 2.6389 1.5808 1.5808 1.0513 1.0513 1.0592 1.0592
1.0650 0.9283 0.9283 0.7987 0.7987 0.7315 0.7315 0.4394 0.5343 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20074.96974107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57489118
PAW double counting = 18773.50475081 -18628.93514518
entropy T*S EENTRO = 0.05037387
eigenvalues EBANDS = -2130.08869978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87689602 eV
energy without entropy = -382.92726990 energy(sigma->0) = -382.89368731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2328703E-03 (-0.7139594E-06)
number of electron 184.0000120 magnetization
augmentation part 6.1137159 magnetization
Broyden mixing:
rms(total) = 0.41100E-03 rms(broyden)= 0.41064E-03
rms(prec ) = 0.47689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
8.3120 5.1039 2.7005 2.7005 1.8394 1.4561 1.0589 1.0589 1.1174 1.1174
0.9572 0.9572 1.0153 1.0153 0.8620 0.8620 0.7297 0.7297 0.4394 0.5343
0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20074.99658970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57475963
PAW double counting = 18773.22878619 -18628.65924137
entropy T*S EENTRO = 0.05039316
eigenvalues EBANDS = -2130.06191093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87712889 eV
energy without entropy = -382.92752205 energy(sigma->0) = -382.89392661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1696812E-03 (-0.5400735E-06)
number of electron 184.0000120 magnetization
augmentation part 6.1137154 magnetization
Broyden mixing:
rms(total) = 0.29238E-03 rms(broyden)= 0.29192E-03
rms(prec ) = 0.34335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
8.4336 5.6625 3.1669 2.6184 2.3214 1.7211 1.1658 1.1658 0.9497 0.9497
1.1334 1.1334 1.0065 1.0065 0.9462 0.9462 0.8315 0.7312 0.7312 0.4394
0.5343 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20075.02047553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57469742
PAW double counting = 18772.70280939 -18628.13329257
entropy T*S EENTRO = 0.05040872
eigenvalues EBANDS = -2130.03812012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87729857 eV
energy without entropy = -382.92770729 energy(sigma->0) = -382.89410148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1391864E-03 (-0.6613513E-06)
number of electron 184.0000120 magnetization
augmentation part 6.1137688 magnetization
Broyden mixing:
rms(total) = 0.25816E-03 rms(broyden)= 0.25792E-03
rms(prec ) = 0.27909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
8.5263 5.8051 3.2542 2.4770 2.4770 1.7367 1.1305 1.1305 1.3308 0.9803
0.9803 1.0810 1.0810 0.9723 0.9723 0.7305 0.7305 0.8614 0.8614 0.8574
0.2714 0.4394 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20075.03815974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57444669
PAW double counting = 18772.31659217 -18627.74703950
entropy T*S EENTRO = 0.05040123
eigenvalues EBANDS = -2130.02035275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87743776 eV
energy without entropy = -382.92783899 energy(sigma->0) = -382.89423817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2271283E-04 (-0.1432562E-06)
number of electron 184.0000120 magnetization
augmentation part 6.1137681 magnetization
Broyden mixing:
rms(total) = 0.16854E-03 rms(broyden)= 0.16849E-03
rms(prec ) = 0.18676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
8.5997 5.9796 3.5225 2.5191 2.5191 1.7223 1.3387 1.3387 1.2068 1.2068
1.1366 1.1366 0.9677 0.9677 0.2714 0.9488 0.9488 0.4394 0.7304 0.7304
0.5343 0.8972 0.7901 0.7901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20075.04602612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57461076
PAW double counting = 18772.45036905 -18627.88086881
entropy T*S EENTRO = 0.05039699
eigenvalues EBANDS = -2130.01261648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87746047 eV
energy without entropy = -382.92785746 energy(sigma->0) = -382.89425947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3010234E-04 (-0.2190705E-06)
number of electron 184.0000120 magnetization
augmentation part 6.1137408 magnetization
Broyden mixing:
rms(total) = 0.14822E-03 rms(broyden)= 0.14803E-03
rms(prec ) = 0.16047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
8.6056 6.0955 3.5382 2.5218 2.5218 1.7823 1.1750 1.1750 1.2312 1.2312
1.1199 1.1199 0.9478 0.9478 0.9914 0.9914 0.9061 0.9061 0.7307 0.7307
0.8921 0.8174 0.2714 0.4394 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20075.05570017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57476856
PAW double counting = 18772.53797553 -18627.96852761
entropy T*S EENTRO = 0.05039219
eigenvalues EBANDS = -2130.00307320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87749057 eV
energy without entropy = -382.92788276 energy(sigma->0) = -382.89428797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7590663E-05 (-0.4946896E-07)
number of electron 184.0000120 magnetization
augmentation part 6.1137408 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13715.74496854
-Hartree energ DENC = -20075.05591649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57462647
PAW double counting = 18772.54283015 -18627.97334191
entropy T*S EENTRO = 0.05039400
eigenvalues EBANDS = -2130.00276452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87749816 eV
energy without entropy = -382.92789217 energy(sigma->0) = -382.89429617
--------------------------------------------------------------------------------------------------------
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 -57.5989 2 -57.2922 3 -58.0211 4 -57.6585 5 -57.7599
6 -58.0700 7 -93.0338 8 -93.4884 9 -92.9971 10 -92.7420
11 -92.7855 12 -93.3968 13 -93.5832 14 -93.2308 15 -92.8240
16 -92.8546 17 -79.3065 18 -79.6236 19 -80.5409 20 -80.2927
21 -79.5626 22 -79.7830 23 -80.3955 24 -80.1671 25 -71.9452
26 -72.2152 27 -72.2950 28 -71.9854 29 -72.1635 30 -72.3431
31 -41.7673 32 -41.6789 33 -43.1512 34 -41.1693 35 -41.1016
36 -41.2331 37 -41.8326 38 -41.8427 39 -41.7728 40 -44.6979
41 -44.4071 42 -40.0209 43 -40.0130 44 -39.8863 45 -39.8751
46 -39.6842 47 -39.8658 48 -43.0167 49 -42.7006 50 -42.6510
51 -43.4774 52 -41.7780 53 -41.6795 54 -43.6873 55 -41.4410
56 -41.4282 57 -41.5558 58 -41.7354 59 -41.8112 60 -41.7312
61 -44.4900 62 -44.6811 63 -39.8352 64 -39.8194 65 -39.9694
66 -39.7207 67 -39.6809 68 -39.7086 69 -42.6394 70 -42.9176
71 -43.2434 72 -42.8033
E-fermi : -5.2058 XC(G=0): -1.0441 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0344 2.00000
2 -24.9017 2.00000
3 -24.4336 2.00000
4 -24.3303 2.00000
5 -24.1012 2.00000
6 -23.8847 2.00000
7 -23.5936 2.00000
8 -23.3595 2.00000
9 -20.5700 2.00000
10 -20.4775 2.00000
11 -20.3292 2.00000
12 -20.2611 2.00000
13 -19.5632 2.00000
14 -19.5137 2.00000
15 -17.2738 2.00000
16 -17.2639 2.00000
17 -16.8039 2.00000
18 -16.7342 2.00000
19 -16.4719 2.00000
20 -16.2841 2.00000
21 -13.6491 2.00000
22 -13.5590 2.00000
23 -13.3086 2.00000
24 -13.2450 2.00000
25 -12.8646 2.00000
26 -12.6994 2.00000
27 -12.5270 2.00000
28 -12.4738 2.00000
29 -12.2324 2.00000
30 -12.2203 2.00000
31 -11.7185 2.00000
32 -11.6969 2.00000
33 -11.4542 2.00000
34 -11.1551 2.00000
35 -11.1222 2.00000
36 -11.0709 2.00000
37 -10.5736 2.00000
38 -10.5266 2.00000
39 -10.2783 2.00000
40 -10.2366 2.00000
41 -10.0410 2.00000
42 -9.9353 2.00000
43 -9.8537 2.00000
44 -9.7959 2.00000
45 -9.6292 2.00000
46 -9.6165 2.00000
47 -9.5721 2.00000
48 -9.5513 2.00000
49 -9.4921 2.00000
50 -9.3807 2.00000
51 -9.2824 2.00000
52 -9.1892 2.00000
53 -9.1481 2.00000
54 -9.0436 2.00000
55 -9.0309 2.00000
56 -8.9376 2.00000
57 -8.7531 2.00000
58 -8.7040 2.00000
59 -8.6251 2.00000
60 -8.5955 2.00000
61 -8.5280 2.00000
62 -8.4545 2.00000
63 -8.2603 2.00000
64 -8.2038 2.00000
65 -8.1409 2.00000
66 -8.0039 2.00000
67 -7.9023 2.00000
68 -7.8922 2.00000
69 -7.8634 2.00000
70 -7.5872 2.00000
71 -7.5513 2.00000
72 -7.4747 2.00000
73 -7.4671 2.00000
74 -7.3530 2.00000
75 -7.1430 2.00000
76 -7.0920 2.00000
77 -7.0766 2.00000
78 -6.9183 2.00000
79 -6.9113 2.00000
80 -6.8368 2.00000
81 -6.7891 2.00000
82 -6.7748 2.00000
83 -6.6681 2.00000
84 -6.5108 2.00000
85 -6.1759 2.00000
86 -6.0251 2.00000
87 -5.9617 2.00000
88 -5.9172 2.00001
89 -5.4195 2.06170
90 -5.4125 2.05652
91 -5.3672 1.98349
92 -5.3399 1.89828
93 -0.8636 -0.00000
94 -0.8501 -0.00000
95 -0.3858 -0.00000
96 -0.3548 -0.00000
97 -0.2226 -0.00000
98 -0.1385 -0.00000
99 -0.1294 -0.00000
100 -0.0759 -0.00000
101 0.1267 0.00000
102 0.2341 0.00000
103 0.2709 0.00000
104 0.2951 0.00000
105 0.3581 0.00000
106 0.3992 0.00000
107 0.4824 0.00000
108 0.5230 0.00000
109 0.5330 0.00000
110 0.5845 0.00000
111 0.6021 0.00000
112 0.6231 0.00000
113 0.6612 0.00000
114 0.6719 0.00000
115 0.7282 0.00000
116 0.7474 0.00000
117 0.7657 0.00000
118 0.8014 0.00000
119 0.8117 0.00000
120 0.8267 0.00000
121 0.8782 0.00000
122 0.9141 0.00000
123 0.9222 0.00000
124 1.0093 0.00000
125 1.0185 0.00000
126 1.0572 0.00000
127 1.0651 0.00000
128 1.1044 0.00000
129 1.1228 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
10.181 13.539 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.539 18.002 0.001 0.004 -0.001 -0.004 -0.013 0.003
0.001 0.001 -4.317 0.002 -0.003 8.447 -0.003 0.006
0.003 0.004 0.002 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.006 -0.002 8.435
-0.003 -0.004 8.447 -0.003 0.006 -18.663 0.005 -0.012
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.652 0.004
0.002 0.003 0.006 -0.002 8.435 -0.012 0.004 -18.641
total augmentation occupancy for first ion, spin component: 1
7.329 -3.118 0.074 0.177 -0.041 0.010 0.027 -0.006
-3.118 1.353 -0.054 -0.145 0.027 -0.005 -0.015 0.003
0.074 -0.054 1.595 -0.006 -0.006 0.139 -0.004 0.007
0.177 -0.145 -0.006 1.595 0.009 -0.004 0.131 -0.001
-0.041 0.027 -0.006 0.009 1.615 0.007 -0.001 0.126
0.010 -0.005 0.139 -0.004 0.007 0.012 -0.001 0.001
0.027 -0.015 -0.004 0.131 -0.001 -0.001 0.011 -0.000
-0.006 0.003 0.007 -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 5026.58031 3544.69917 5144.45295 633.37736 -412.04401 1301.65639
Hartree 7041.09378 5653.32222 7380.65204 535.43192 -349.75015 1274.86055
E(xc) -723.27354 -723.30248 -723.31533 0.22778 -0.33508 -0.08777
Local -14066.76684-11179.34298-14494.51795 -1165.05485 740.03721 -2578.86903
n-local -64.58189 -61.67926 -63.29498 0.25888 -0.03855 -3.00212
augment 11.21069 9.67411 9.92664 0.01110 1.46862 0.09054
Kinetic 2748.50364 2730.16573 2722.12471 -4.11223 22.12877 5.97680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.4711105 -13.7007583 -11.2091708 0.1399642 1.4668166 0.6253558
in kB -2.5761428 -2.4390049 -1.9954533 0.0249164 0.2611223 0.1113257
external PRESSURE = -2.3368670 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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-.400E+02 -.827E+02 -.793E+02 0.407E+02 0.882E+02 0.860E+02 -.789E+00 -.540E+01 -.649E+01 -.222E-04 -.851E-04 -.336E-04
-.445E+02 0.151E+02 0.504E+02 0.452E+02 -.153E+02 -.531E+02 -.626E+00 0.182E+00 0.294E+01 -.285E-05 -.317E-04 0.896E-05
-.688E+02 0.265E+02 -.193E+02 0.708E+02 -.273E+02 0.207E+02 -.233E+01 0.891E+00 -.163E+01 -.329E-04 -.160E-04 -.437E-04
0.388E+02 0.414E+02 0.161E-01 -.418E+02 -.428E+02 0.111E+01 0.276E+01 0.130E+01 -.932E+00 0.434E-04 0.854E-05 -.842E-05
0.773E+01 -.550E-01 0.513E+02 -.825E+01 0.186E+01 -.537E+02 0.527E+00 -.169E+01 0.253E+01 0.252E-04 -.255E-04 0.197E-04
0.397E+02 -.142E+01 -.263E+02 -.419E+02 0.303E+01 0.265E+02 0.236E+01 -.179E+01 -.296E+00 0.187E-05 -.622E-05 -.244E-04
0.165E+02 0.570E+02 -.236E+02 -.173E+02 -.595E+02 0.238E+02 0.875E+00 0.280E+01 -.357E+00 0.205E-04 0.255E-04 -.795E-04
-.255E+02 -.574E+02 -.489E+02 0.265E+02 0.630E+02 0.498E+02 -.117E+01 -.645E+01 -.926E+00 0.658E-05 0.879E-04 -.235E-04
-.769E+02 0.529E+02 -.448E+02 0.830E+02 -.568E+02 0.463E+02 -.600E+01 0.375E+01 -.153E+01 0.603E-04 -.296E-04 -.483E-04
-.671E+02 0.126E+02 0.688E+02 0.729E+02 -.110E+02 -.748E+02 -.520E+01 -.142E+01 0.543E+01 0.339E-06 0.516E-04 0.333E-04
-.296E+02 0.846E+02 -.272E+02 0.308E+02 -.891E+02 0.302E+02 -.145E+01 0.538E+01 -.353E+01 -.104E-04 0.720E-04 0.198E-04
-----------------------------------------------------------------------------------------------
0.574E+02 -.728E+02 -.319E+02 -.114E-12 0.284E-13 -.568E-13 -.574E+02 0.728E+02 0.319E+02 0.146E-02 -.270E-02 -.505E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08676 10.61119 4.54341 0.558690 -0.319379 0.074077
7.61367 7.94584 3.87422 -0.073083 -0.198476 0.042598
3.70351 9.16772 3.10683 -0.049053 -0.034882 -0.011126
19.73028 12.79876 7.60116 0.131474 -0.045639 0.140005
16.80933 11.56056 7.69000 0.051103 0.080196 -0.012280
18.22309 15.51809 7.58160 -0.275639 0.003173 -0.132674
7.67119 9.80360 3.93776 0.627245 -0.118090 -0.110573
4.69049 10.73022 3.34318 0.157593 -0.234414 0.291078
10.46617 10.83769 5.08717 -0.309323 -1.117169 0.242631
13.14993 9.51164 5.13654 -0.390391 0.458224 0.090698
10.90378 8.48204 6.95638 -0.237079 0.243411 -0.053302
18.55401 11.48017 6.94114 0.367020 -0.207290 -0.141143
19.66352 14.50575 6.89343 0.077538 0.330190 -0.219221
19.49415 8.43652 6.89696 0.074588 0.062702 -0.069283
17.49159 6.42635 5.79582 0.239909 0.297020 -0.418486
17.34576 7.24368 8.68908 -0.097593 -0.182014 0.720718
8.00082 10.34754 2.41205 -0.531080 0.802927 -0.590035
8.97164 10.15342 4.91737 -0.277958 0.343408 0.046816
5.39613 11.20708 1.90822 -0.568120 0.691339 -0.545073
3.68434 11.91865 3.89441 -1.709507 0.069966 0.386900
18.52388 11.61157 5.27786 -0.432794 -0.354635 0.477096
19.26656 10.02315 7.33679 -0.430297 -0.123128 -0.188316
19.80531 14.20596 5.22560 -0.621194 0.766135 0.102360
21.00982 15.45252 7.12397 0.320407 -0.170601 -0.076434
11.53268 9.62016 5.76076 -0.299580 -0.311279 0.191409
9.94693 9.17709 8.23001 0.982754 0.505986 0.607841
13.83419 11.07961 5.27368 0.950299 0.026972 -2.640044
18.10053 7.40814 7.12318 0.121172 0.038127 -0.178903
18.36774 7.64486 10.04209 -0.171119 1.046552 -0.199182
18.50054 5.16933 5.18516 -0.328309 -1.126539 1.266856
5.72349 10.03670 5.40935 0.005516 0.149490 0.219848
6.36496 11.63227 4.86726 -0.192856 -0.108208 0.065877
7.31629 10.92865 1.95934 0.677263 -0.830294 0.681371
7.45104 7.43846 4.82804 -0.132136 0.097650 0.360250
8.55308 7.52129 3.49525 0.066433 0.156589 -0.215172
6.80399 7.63697 3.20826 -0.146451 -0.176980 -0.249228
2.91886 9.34342 2.35016 0.042704 -0.120288 0.059884
3.21863 8.85832 4.04858 0.018321 -0.021133 -0.095579
4.34227 8.34086 2.76139 -0.074301 -0.011525 -0.018854
4.81851 11.75481 1.32883 0.418732 -0.342261 0.253601
2.77173 11.64920 4.20750 1.328294 0.400404 -0.526852
10.96141 11.26595 3.80194 0.375382 0.251367 -0.801916
10.38496 11.96735 5.98850 -0.170746 0.647388 0.529150
13.80329 8.42077 5.85446 0.334018 -0.415581 0.373988
13.16684 9.17583 3.70194 0.066781 0.040637 -0.379898
9.97261 7.51834 6.32115 -0.033909 -0.133470 -0.112855
12.08714 7.77226 7.52040 -0.050836 0.081480 0.087931
9.01667 9.51131 8.03798 -0.541180 -0.015951 -0.294381
10.38366 9.86925 8.86735 -0.129688 -0.543652 -0.385635
14.50611 11.41867 4.54301 -0.802927 -0.570491 0.573613
14.05214 11.58264 6.08433 0.109881 0.653227 1.840677
19.66144 12.80983 8.70010 -0.066069 0.146319 0.075936
20.76978 12.49017 7.38298 -0.088147 -0.271289 -0.063571
18.84682 12.45045 4.90369 0.199697 0.209869 0.047534
16.71853 11.42422 8.78504 0.344243 -0.071870 -0.207390
16.15168 10.81337 7.22566 0.074805 -0.193233 -0.091854
16.33265 12.52958 7.47822 0.119054 0.163381 -0.099128
18.18374 16.53460 7.14668 0.038267 -0.148552 0.090014
18.30609 15.62307 8.68786 0.146416 -0.053552 -0.388789
17.23895 15.05126 7.40455 0.074408 -0.004008 -0.053420
19.85649 15.01762 4.66345 0.028692 -0.656351 0.426426
21.07145 16.05687 7.87173 -0.077205 0.112800 0.238552
19.80938 8.32603 5.42630 0.038816 0.070595 0.234356
20.67362 7.98028 7.72708 -0.304700 0.096694 -0.187720
16.22747 5.82656 6.26450 -0.182109 -0.117431 0.189779
17.24996 7.26026 4.58158 0.011563 0.109699 0.096499
16.15514 8.16418 8.82787 0.226727 -0.178352 -0.074775
16.91140 5.80020 8.85170 0.098716 0.366301 -0.066378
18.56332 8.66027 10.17272 -0.172801 -0.862966 -0.043798
19.21558 7.12343 10.23923 0.099070 -0.159609 -0.040403
19.18819 5.35662 4.48590 0.574293 0.141987 -0.549544
18.74266 4.32497 5.74946 -0.209705 0.888377 -0.593159
-----------------------------------------------------------------------------------
total drift: 0.003633 -0.018023 0.015509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8774981645 eV
energy without entropy= -382.9278921691 energy(sigma->0) = -382.89429617
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.500 0.013 2.185
2 0.674 1.514 0.018 2.206
3 0.671 1.505 0.017 2.193
4 0.672 1.495 0.013 2.181
5 0.671 1.493 0.017 2.181
6 0.670 1.489 0.017 2.176
7 0.666 0.956 0.331 1.953
8 0.676 0.977 0.332 1.986
9 0.682 0.983 0.272 1.937
10 0.682 1.004 0.249 1.935
11 0.679 0.976 0.229 1.884
12 0.661 0.932 0.314 1.907
13 0.670 0.949 0.310 1.929
14 0.670 0.944 0.260 1.874
15 0.678 0.984 0.238 1.900
16 0.678 0.966 0.231 1.875
17 1.242 2.940 0.009 4.191
18 1.234 2.969 0.004 4.207
19 1.245 2.942 0.010 4.197
20 1.245 2.933 0.010 4.188
21 1.242 2.949 0.010 4.200
22 1.237 2.956 0.005 4.198
23 1.246 2.924 0.010 4.179
24 1.244 2.952 0.010 4.206
25 0.974 2.192 0.006 3.172
26 0.968 2.218 0.014 3.200
27 0.965 2.246 0.014 3.224
28 0.974 2.194 0.006 3.174
29 0.966 2.213 0.014 3.193
30 0.962 2.234 0.013 3.209
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.141 0.005 0.000 0.147
34 0.163 0.002 0.000 0.166
35 0.161 0.002 0.000 0.164
36 0.164 0.002 0.000 0.166
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 0.150 0.005 0.000 0.156
41 0.145 0.005 0.000 0.151
42 0.158 0.001 0.000 0.158
43 0.158 0.001 0.000 0.159
44 0.156 0.001 0.000 0.157
45 0.154 0.001 0.000 0.155
46 0.153 0.001 0.000 0.154
47 0.151 0.001 0.000 0.152
48 0.164 0.004 0.000 0.168
49 0.157 0.004 0.000 0.161
50 0.153 0.003 0.000 0.157
51 0.172 0.005 0.000 0.177
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.150 0.006 0.000 0.156
55 0.160 0.002 0.000 0.162
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.165
58 0.160 0.002 0.000 0.163
59 0.158 0.002 0.000 0.161
60 0.161 0.002 0.000 0.163
61 0.150 0.005 0.000 0.155
62 0.157 0.006 0.000 0.163
63 0.150 0.001 0.000 0.151
64 0.150 0.001 0.000 0.150
65 0.153 0.001 0.000 0.154
66 0.151 0.001 0.000 0.152
67 0.150 0.001 0.000 0.150
68 0.149 0.001 0.000 0.150
69 0.155 0.004 0.000 0.159
70 0.162 0.004 0.000 0.166
71 0.166 0.004 0.000 0.170
72 0.154 0.004 0.000 0.158
--------------------------------------------------
tot 33.09 55.63 3.00 91.73
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 707.817
User time (sec): 633.418
System time (sec): 74.399
Elapsed time (sec): 709.516
Maximum memory used (kb): 1292940.
Average memory used (kb): N/A
Minor page faults: 382128
Major page faults: 0
Voluntary context switches: 12860