iterations/neb0_image02_iter22_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:54:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.351 0.555 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 16 1.75 15 1.76
29 0.624 0.596 0.299- 70 1.02 69 1.02 16 1.72
30 0.696 0.610 0.635- 71 1.02 72 1.02 15 1.72
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.11
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.381- 26 1.02
49 0.195 0.380 0.375- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 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)
0.351086810 0.555071830 0.421954360
0.363687130 0.446068690 0.568373370
0.455415600 0.539633060 0.411447300
0.590862200 0.327631540 0.309983420
0.526829620 0.369885520 0.463583340
0.514034550 0.227843990 0.268432450
0.331998020 0.522005960 0.532985990
0.406309150 0.597221990 0.417729830
0.226755510 0.505638660 0.555591300
0.171144720 0.422690950 0.678924660
0.222766960 0.356953020 0.522971580
0.586071520 0.361053040 0.427008390
0.574917930 0.238547760 0.292010980
0.652455540 0.480951760 0.460704520
0.643382560 0.589753470 0.598106690
0.613016630 0.615718350 0.408647080
0.335354070 0.582270680 0.608256880
0.279126140 0.499996140 0.524962280
0.407934140 0.641653000 0.512801650
0.406654270 0.648177320 0.329967520
0.614695980 0.312007000 0.495040870
0.608758620 0.436105520 0.432002580
0.590142040 0.199870780 0.386284490
0.604693680 0.201723400 0.212105750
0.207156550 0.426933870 0.587022590
0.223985690 0.369216010 0.409330800
0.123597810 0.470969150 0.671841800
0.636959090 0.562069680 0.487654690
0.624200300 0.596260130 0.299107250
0.696207510 0.609648930 0.634616690
0.350659940 0.514649810 0.371901920
0.326144330 0.592205440 0.399884710
0.359096370 0.614452970 0.595111900
0.360368380 0.405070330 0.519885350
0.351037690 0.428001080 0.632890160
0.399393470 0.457089600 0.576626680
0.487189830 0.567274710 0.410687190
0.453996300 0.509040190 0.350486470
0.456383890 0.505460620 0.468870720
0.433163240 0.671001530 0.523064320
0.434990440 0.656861070 0.301119750
0.221045130 0.551348080 0.633558310
0.201308690 0.532283850 0.477847540
0.158289980 0.350999510 0.687114810
0.194212110 0.447080670 0.760793080
0.268695870 0.335289360 0.547928540
0.189639160 0.303569290 0.543377690
0.250408550 0.393335770 0.381491760
0.195487100 0.380053810 0.375460620
0.123452750 0.518609590 0.695459710
0.100959420 0.465030900 0.621987500
0.571445550 0.359399100 0.264024400
0.626195300 0.332743150 0.290406480
0.613179490 0.264886270 0.477458750
0.507720960 0.402865310 0.419004240
0.525592920 0.391330430 0.531107780
0.510025490 0.320986780 0.465893450
0.504743150 0.174718870 0.263832650
0.504718660 0.252004900 0.205104130
0.493619910 0.250694550 0.321230270
0.592966940 0.151551950 0.383993220
0.591430840 0.197531640 0.153440940
0.674486450 0.452254100 0.541298750
0.684129380 0.480619410 0.383957210
0.615921220 0.651795350 0.604593320
0.627070740 0.536745010 0.659626430
0.563224740 0.615034830 0.416304550
0.630035480 0.684562440 0.426583300
0.607690850 0.558107050 0.268973320
0.655700190 0.599989110 0.274809280
0.717595560 0.572344260 0.652233110
0.713215130 0.648682470 0.607210850
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)
0.35108681 0.55507183 0.42195436
0.36368713 0.44606869 0.56837337
0.45541560 0.53963306 0.41144730
0.59086220 0.32763154 0.30998342
0.52682962 0.36988552 0.46358334
0.51403455 0.22784399 0.26843245
0.33199802 0.52200596 0.53298599
0.40630915 0.59722199 0.41772983
0.22675551 0.50563866 0.55559130
0.17114472 0.42269095 0.67892466
0.22276696 0.35695302 0.52297158
0.58607152 0.36105304 0.42700839
0.57491793 0.23854776 0.29201098
0.65245554 0.48095176 0.46070452
0.64338256 0.58975347 0.59810669
0.61301663 0.61571835 0.40864708
0.33535407 0.58227068 0.60825688
0.27912614 0.49999614 0.52496228
0.40793414 0.64165300 0.51280165
0.40665427 0.64817732 0.32996752
0.61469598 0.31200700 0.49504087
0.60875862 0.43610552 0.43200258
0.59014204 0.19987078 0.38628449
0.60469368 0.20172340 0.21210575
0.20715655 0.42693387 0.58702259
0.22398569 0.36921601 0.40933080
0.12359781 0.47096915 0.67184180
0.63695909 0.56206968 0.48765469
0.62420030 0.59626013 0.29910725
0.69620751 0.60964893 0.63461669
0.35065994 0.51464981 0.37190192
0.32614433 0.59220544 0.39988471
0.35909637 0.61445297 0.59511190
0.36036838 0.40507033 0.51988535
0.35103769 0.42800108 0.63289016
0.39939347 0.45708960 0.57662668
0.48718983 0.56727471 0.41068719
0.45399630 0.50904019 0.35048647
0.45638389 0.50546062 0.46887072
0.43316324 0.67100153 0.52306432
0.43499044 0.65686107 0.30111975
0.22104513 0.55134808 0.63355831
0.20130869 0.53228385 0.47784754
0.15828998 0.35099951 0.68711481
0.19421211 0.44708067 0.76079308
0.26869587 0.33528936 0.54792854
0.18963916 0.30356929 0.54337769
0.25040855 0.39333577 0.38149176
0.19548710 0.38005381 0.37546062
0.12345275 0.51860959 0.69545971
0.10095942 0.46503090 0.62198750
0.57144555 0.35939910 0.26402440
0.62619530 0.33274315 0.29040648
0.61317949 0.26488627 0.47745875
0.50772096 0.40286531 0.41900424
0.52559292 0.39133043 0.53110778
0.51002549 0.32098678 0.46589345
0.50474315 0.17471887 0.26383265
0.50471866 0.25200490 0.20510413
0.49361991 0.25069455 0.32123027
0.59296694 0.15155195 0.38399322
0.59143084 0.19753164 0.15344094
0.67448645 0.45225410 0.54129875
0.68412938 0.48061941 0.38395721
0.61592122 0.65179535 0.60459332
0.62707074 0.53674501 0.65962643
0.56322474 0.61503483 0.41630455
0.63003548 0.68456244 0.42658330
0.60769085 0.55810705 0.26897332
0.65570019 0.59998911 0.27480928
0.71759556 0.57234426 0.65223311
0.71321513 0.64868247 0.60721085
position of ions in cartesian coordinates (Angst):
10.53260430 11.10143660 6.32931540
10.91061390 8.92137380 8.52560055
13.66246800 10.79266120 6.17170950
17.72586600 6.55263080 4.64975130
15.80488860 7.39771040 6.95375010
15.42103650 4.55687980 4.02648675
9.95994060 10.44011920 7.99478985
12.18927450 11.94443980 6.26594745
6.80266530 10.11277320 8.33386950
5.13434160 8.45381900 10.18386990
6.68300880 7.13906040 7.84457370
17.58214560 7.22106080 6.40512585
17.24753790 4.77095520 4.38016470
19.57366620 9.61903520 6.91056780
19.30147680 11.79506940 8.97160035
18.39049890 12.31436700 6.12970620
10.06062210 11.64541360 9.12385320
8.37378420 9.99992280 7.87443420
12.23802420 12.83306000 7.69202475
12.19962810 12.96354640 4.94951280
18.44087940 6.24014000 7.42561305
18.26275860 8.72211040 6.48003870
17.70426120 3.99741560 5.79426735
18.14081040 4.03446800 3.18158625
6.21469650 8.53867740 8.80533885
6.71957070 7.38432020 6.13996200
3.70793430 9.41938300 10.07762700
19.10877270 11.24139360 7.31482035
18.72600900 11.92520260 4.48660875
20.88622530 12.19297860 9.51925035
10.51979820 10.29299620 5.57852880
9.78432990 11.84410880 5.99827065
10.77289110 12.28905940 8.92667850
10.81105140 8.10140660 7.79828025
10.53113070 8.56002160 9.49335240
11.98180410 9.14179200 8.64940020
14.61569490 11.34549420 6.16030785
13.61988900 10.18080380 5.25729705
13.69151670 10.10921240 7.03306080
12.99489720 13.42003060 7.84596480
13.04971320 13.13722140 4.51679625
6.63135390 11.02696160 9.50337465
6.03926070 10.64567700 7.16771310
4.74869940 7.01999020 10.30672215
5.82636330 8.94161340 11.41189620
8.06087610 6.70578720 8.21892810
5.68917480 6.07138580 8.15066535
7.51225650 7.86671540 5.72237640
5.86461300 7.60107620 5.63190930
3.70358250 10.37219180 10.43189565
3.02878260 9.30061800 9.32981250
17.14336650 7.18798200 3.96036600
18.78585900 6.65486300 4.35609720
18.39538470 5.29772540 7.16188125
15.23162880 8.05730620 6.28506360
15.76778760 7.82660860 7.96661670
15.30076470 6.41973560 6.98840175
15.14229450 3.49437740 3.95748975
15.14155980 5.04009800 3.07656195
14.80859730 5.01389100 4.81845405
17.78900820 3.03103900 5.75989830
17.74292520 3.95063280 2.30161410
20.23459350 9.04508200 8.11948125
20.52388140 9.61238820 5.75935815
18.47763660 13.03590700 9.06889980
18.81212220 10.73490020 9.89439645
16.89674220 12.30069660 6.24456825
18.90106440 13.69124880 6.39874950
18.23072550 11.16214100 4.03459980
19.67100570 11.99978220 4.12213920
21.52786680 11.44688520 9.78349665
21.39645390 12.97364940 9.10816275
--------------------------------------------------------------------------------------------------------
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 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2401
Maximum index for augmentation-charges 4252 (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 : 306
total energy-change (2. order) : 0.1617901E+04 (-0.4227194E+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 = 14450.67232465
-Hartree energ DENC = -19969.19239146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63828844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02999605
eigenvalues EBANDS = -933.03698982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.90118795 eV
energy without entropy = 1617.93118399 energy(sigma->0) = 1617.91118663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321111E+04 (-0.1243828E+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 = 14450.67232465
-Hartree energ DENC = -19969.19239146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63828844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04678085
eigenvalues EBANDS = -2254.22526664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.78968803 eV
energy without entropy = 296.74290718 energy(sigma->0) = 296.77409441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547795E+03 (-0.6510669E+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 = 14450.67232465
-Hartree energ DENC = -19969.19239146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63828844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01958916
eigenvalues EBANDS = -2908.97759616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.98983319 eV
energy without entropy = -358.00942234 energy(sigma->0) = -357.99636291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7549373E+02 (-0.7517975E+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 = 14450.67232465
-Hartree energ DENC = -19969.19239146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63828844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03018233
eigenvalues EBANDS = -2984.48192376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48356761 eV
energy without entropy = -433.51374995 energy(sigma->0) = -433.49362839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712529E+01 (-0.1709825E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2936662 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -19969.19239146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63828844
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03040680
eigenvalues EBANDS = -2986.19467711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19609650 eV
energy without entropy = -435.22650329 energy(sigma->0) = -435.20623209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606752E+02 (-0.1503516E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3961746 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20396.00285121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98460195
PAW double counting = 10127.02115794 -9981.53756676
entropy T*S EENTRO = 0.04236036
eigenvalues EBANDS = -2533.55030615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12857363 eV
energy without entropy = -389.17093399 energy(sigma->0) = -389.14269375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3520678E+01 (-0.1241262E+01)
number of electron 183.9999981 magnetization
augmentation part 6.1017322 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20536.22119721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20672960
PAW double counting = 15033.77351554 -14889.00958808
entropy T*S EENTRO = 0.04337951
eigenvalues EBANDS = -2397.31476565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60789605 eV
energy without entropy = -385.65127557 energy(sigma->0) = -385.62235589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1453983E+01 (-0.2251369E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1979514 magnetization
Broyden mixing:
rms(total) = 0.42735E+00 rms(broyden)= 0.42730E+00
rms(prec ) = 0.44592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
2.2841 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20607.14341769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21268353
PAW double counting = 17258.31513926 -17113.76131238
entropy T*S EENTRO = 0.03014718
eigenvalues EBANDS = -2328.72118282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15391268 eV
energy without entropy = -384.18405986 energy(sigma->0) = -384.16396174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5655671E+00 (-0.6490707E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1680388 magnetization
Broyden mixing:
rms(total) = 0.10420E+00 rms(broyden)= 0.10408E+00
rms(prec ) = 0.12338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3650
2.2873 1.0012 1.0012 1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20688.39011887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45255205
PAW double counting = 18947.93969580 -18803.69097817
entropy T*S EENTRO = 0.03411648
eigenvalues EBANDS = -2250.84764307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58834553 eV
energy without entropy = -383.62246202 energy(sigma->0) = -383.59971770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5420781E-01 (-0.1938201E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1559760 magnetization
Broyden mixing:
rms(total) = 0.90751E-01 rms(broyden)= 0.90550E-01
rms(prec ) = 0.10768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
2.2589 1.3517 1.0233 1.0233 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20707.04696718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95430254
PAW double counting = 19000.30764027 -18856.01452125
entropy T*S EENTRO = 0.04318962
eigenvalues EBANDS = -2232.69181197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53413773 eV
energy without entropy = -383.57732734 energy(sigma->0) = -383.54853427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1652268E-01 (-0.1823416E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1549910 magnetization
Broyden mixing:
rms(total) = 0.67426E-01 rms(broyden)= 0.67185E-01
rms(prec ) = 0.82122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.2288 1.5222 1.1174 1.1174 0.9006 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20716.40250946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14054459
PAW double counting = 18999.85509080 -18855.52011499
entropy T*S EENTRO = 0.04421931
eigenvalues EBANDS = -2223.54887555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51761505 eV
energy without entropy = -383.56183436 energy(sigma->0) = -383.53235482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2087516E-01 (-0.2034119E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1555281 magnetization
Broyden mixing:
rms(total) = 0.37622E-01 rms(broyden)= 0.37605E-01
rms(prec ) = 0.52383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.4133 2.4133 1.1154 1.1154 0.8653 0.8653 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20729.42592195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39016128
PAW double counting = 19000.18028095 -18855.79738325
entropy T*S EENTRO = 0.04341449
eigenvalues EBANDS = -2210.80132166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49673989 eV
energy without entropy = -383.54015439 energy(sigma->0) = -383.51121139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1078626E-01 (-0.5013690E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1536635 magnetization
Broyden mixing:
rms(total) = 0.43949E-01 rms(broyden)= 0.43794E-01
rms(prec ) = 0.52595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
2.4219 2.4219 1.1255 1.1255 0.9052 0.9052 0.4099 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20749.89576086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76005706
PAW double counting = 18984.14882809 -18839.70730993
entropy T*S EENTRO = 0.04258604
eigenvalues EBANDS = -2190.74838427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48595363 eV
energy without entropy = -383.52853967 energy(sigma->0) = -383.50014898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4106011E-03 (-0.2336894E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1511425 magnetization
Broyden mixing:
rms(total) = 0.25665E-01 rms(broyden)= 0.25603E-01
rms(prec ) = 0.34577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.7267 2.7267 1.0416 1.0416 1.0379 1.0379 0.7551 0.4203 0.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20753.50094071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81861147
PAW double counting = 18980.73542843 -18836.29382382
entropy T*S EENTRO = 0.04263079
eigenvalues EBANDS = -2187.20147943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48554303 eV
energy without entropy = -383.52817382 energy(sigma->0) = -383.49975329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4720677E-02 (-0.7120137E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1506495 magnetization
Broyden mixing:
rms(total) = 0.22440E-01 rms(broyden)= 0.22293E-01
rms(prec ) = 0.28744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
3.2301 2.5133 1.1051 1.1051 1.1219 1.1219 1.0060 0.6049 0.4829 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20764.67052407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96972145
PAW double counting = 18956.29700436 -18811.83235473
entropy T*S EENTRO = 0.04318077
eigenvalues EBANDS = -2176.21132174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49026371 eV
energy without entropy = -383.53344448 energy(sigma->0) = -383.50465730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8280095E-02 (-0.3576706E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1491193 magnetization
Broyden mixing:
rms(total) = 0.15690E-01 rms(broyden)= 0.15591E-01
rms(prec ) = 0.20566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
3.6279 2.5146 1.6544 0.9850 0.9850 1.1640 1.1640 0.9431 0.5334 0.5334
0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20771.23218385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03926972
PAW double counting = 18947.90890416 -18803.44017093
entropy T*S EENTRO = 0.04133107
eigenvalues EBANDS = -2169.72972422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49854380 eV
energy without entropy = -383.53987488 energy(sigma->0) = -383.51232083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1337286E-01 (-0.4739893E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1487831 magnetization
Broyden mixing:
rms(total) = 0.18088E-01 rms(broyden)= 0.17997E-01
rms(prec ) = 0.21070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
4.5992 2.5266 2.2042 1.0420 1.0420 1.0730 1.0730 1.1152 0.9158 0.5022
0.5022 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20778.69436204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09695091
PAW double counting = 18933.39790357 -18788.92769068
entropy T*S EENTRO = 0.04209291
eigenvalues EBANDS = -2162.34084158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51191667 eV
energy without entropy = -383.55400958 energy(sigma->0) = -383.52594764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9471048E-02 (-0.3047037E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1482725 magnetization
Broyden mixing:
rms(total) = 0.51873E-02 rms(broyden)= 0.51268E-02
rms(prec ) = 0.68484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
5.4035 2.5480 2.3847 1.3138 1.0794 1.0794 1.1160 1.1160 0.8567 0.8567
0.5010 0.5010 0.3599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20784.14641353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12778450
PAW double counting = 18925.75161916 -18781.27934596
entropy T*S EENTRO = 0.04082631
eigenvalues EBANDS = -2156.92988845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52138771 eV
energy without entropy = -383.56221403 energy(sigma->0) = -383.53499649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8379641E-02 (-0.9076242E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1485215 magnetization
Broyden mixing:
rms(total) = 0.55776E-02 rms(broyden)= 0.55606E-02
rms(prec ) = 0.65955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
5.7658 2.6924 2.5222 1.3965 1.3965 1.1067 1.0147 1.0147 0.9339 0.9339
0.7185 0.5053 0.5053 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20786.30274601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12761330
PAW double counting = 18927.27510609 -18782.80143253
entropy T*S EENTRO = 0.04041453
eigenvalues EBANDS = -2154.78275299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52976736 eV
energy without entropy = -383.57018188 energy(sigma->0) = -383.54323886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5784073E-02 (-0.3095844E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1485396 magnetization
Broyden mixing:
rms(total) = 0.28916E-02 rms(broyden)= 0.28883E-02
rms(prec ) = 0.36285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
6.5013 2.9749 2.4374 1.4949 1.4949 1.3194 1.0840 1.0840 0.8720 0.8720
0.8719 0.8719 0.5040 0.5040 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20787.10692733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12142613
PAW double counting = 18933.08802665 -18788.61444190
entropy T*S EENTRO = 0.04037357
eigenvalues EBANDS = -2153.97803879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53555143 eV
energy without entropy = -383.57592500 energy(sigma->0) = -383.54900929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4276020E-02 (-0.1935087E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1485952 magnetization
Broyden mixing:
rms(total) = 0.18514E-02 rms(broyden)= 0.18488E-02
rms(prec ) = 0.23684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
7.2265 3.4589 2.2020 2.2020 1.2106 1.2106 1.2419 1.1952 1.1952 0.9118
0.9118 0.9126 0.8151 0.5043 0.5043 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20787.66839108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11442472
PAW double counting = 18935.96297869 -18791.48796249
entropy T*S EENTRO = 0.04025716
eigenvalues EBANDS = -2153.41516468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53982745 eV
energy without entropy = -383.58008460 energy(sigma->0) = -383.55324650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3347801E-02 (-0.1846131E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1485345 magnetization
Broyden mixing:
rms(total) = 0.15418E-02 rms(broyden)= 0.15327E-02
rms(prec ) = 0.18408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
7.6994 4.0507 2.3900 2.3900 1.3438 1.3438 1.1746 1.1746 1.1239 1.1239
0.9233 0.9233 0.8549 0.8549 0.5043 0.5043 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20787.95159705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10818175
PAW double counting = 18937.56105255 -18793.08572732
entropy T*S EENTRO = 0.04025992
eigenvalues EBANDS = -2153.12937535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54317525 eV
energy without entropy = -383.58343517 energy(sigma->0) = -383.55659522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1537644E-02 (-0.8712436E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1484116 magnetization
Broyden mixing:
rms(total) = 0.91215E-03 rms(broyden)= 0.90561E-03
rms(prec ) = 0.10945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7448
8.0912 4.6043 2.5261 2.5261 1.5793 1.5793 1.2352 1.2352 1.1012 1.1012
0.9121 0.9121 1.0300 0.8021 0.8021 0.5044 0.5044 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20788.03108659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10577011
PAW double counting = 18938.16209040 -18793.68694194
entropy T*S EENTRO = 0.04008354
eigenvalues EBANDS = -2153.04865865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54471289 eV
energy without entropy = -383.58479644 energy(sigma->0) = -383.55807407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6833396E-03 (-0.3190985E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483856 magnetization
Broyden mixing:
rms(total) = 0.42103E-03 rms(broyden)= 0.41810E-03
rms(prec ) = 0.52548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
8.3612 4.7529 2.6247 2.6247 1.8546 1.8546 1.1719 1.1719 1.1034 1.1034
0.9218 0.9218 1.0439 0.9219 0.8192 0.8192 0.5044 0.5044 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20788.04485229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10453450
PAW double counting = 18937.38757004 -18792.91254934
entropy T*S EENTRO = 0.04010259
eigenvalues EBANDS = -2153.03423198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54539623 eV
energy without entropy = -383.58549882 energy(sigma->0) = -383.55876376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2476902E-03 (-0.6646985E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483836 magnetization
Broyden mixing:
rms(total) = 0.40092E-03 rms(broyden)= 0.39999E-03
rms(prec ) = 0.48180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7914
8.5350 5.2145 2.7006 2.7006 1.9202 1.9202 1.3412 1.3412 1.1096 1.1096
0.9112 0.9112 1.0404 1.0404 1.0542 0.8040 0.8040 0.5044 0.5044 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20788.05970037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10478161
PAW double counting = 18936.55496237 -18792.07996280
entropy T*S EENTRO = 0.04005966
eigenvalues EBANDS = -2153.01981464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54564392 eV
energy without entropy = -383.58570359 energy(sigma->0) = -383.55899714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1640601E-03 (-0.8170911E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483993 magnetization
Broyden mixing:
rms(total) = 0.36584E-03 rms(broyden)= 0.36322E-03
rms(prec ) = 0.42193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
8.7688 5.4220 3.1058 2.4624 1.9184 1.9184 1.6033 1.1418 1.1418 1.1084
1.1084 1.0861 1.0861 0.9139 0.9139 0.8882 0.8027 0.8027 0.5044 0.5044
0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20788.04876730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10462149
PAW double counting = 18936.32447453 -18791.84951771
entropy T*S EENTRO = 0.04007249
eigenvalues EBANDS = -2153.03072173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54580798 eV
energy without entropy = -383.58588048 energy(sigma->0) = -383.55916548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6262066E-04 (-0.2556100E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483981 magnetization
Broyden mixing:
rms(total) = 0.16230E-03 rms(broyden)= 0.16141E-03
rms(prec ) = 0.19547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7956
8.8489 5.7156 3.2887 2.1602 2.1291 2.1291 1.7936 1.2025 1.2025 1.1256
1.1256 1.0938 1.0938 0.9113 0.9113 0.3600 0.5044 0.5044 1.0170 0.8221
0.8221 0.7416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20788.04625501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10468716
PAW double counting = 18936.40315730 -18791.92816302
entropy T*S EENTRO = 0.04004045
eigenvalues EBANDS = -2153.03336773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54587060 eV
energy without entropy = -383.58591105 energy(sigma->0) = -383.55921742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3877522E-04 (-0.1966605E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483910 magnetization
Broyden mixing:
rms(total) = 0.10843E-03 rms(broyden)= 0.10825E-03
rms(prec ) = 0.13604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8308
8.9623 5.9568 3.6905 2.3860 2.3860 1.9536 1.9536 1.1803 1.1803 1.2446
1.2446 1.1223 1.1223 1.1462 0.9116 0.9116 0.3600 0.5044 0.5044 0.9594
0.7964 0.7964 0.8343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20788.04042526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10469964
PAW double counting = 18936.51025982 -18792.03529244
entropy T*S EENTRO = 0.04003189
eigenvalues EBANDS = -2153.03921328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54590938 eV
energy without entropy = -383.58594127 energy(sigma->0) = -383.55925334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3130979E-04 (-0.1397099E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483878 magnetization
Broyden mixing:
rms(total) = 0.69779E-04 rms(broyden)= 0.69717E-04
rms(prec ) = 0.85262E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
9.0295 6.3462 4.0703 2.5934 2.5934 1.8436 1.8436 1.1575 1.1575 1.3214
1.3214 1.2073 1.0941 1.0941 0.9104 0.9104 0.3600 0.5044 0.5044 0.9482
0.9482 0.7985 0.7985 0.7753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20788.03498883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10466274
PAW double counting = 18936.44188744 -18791.96691858
entropy T*S EENTRO = 0.04002388
eigenvalues EBANDS = -2153.04463758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54594069 eV
energy without entropy = -383.58596457 energy(sigma->0) = -383.55928198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1033059E-04 (-0.5739917E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483875 magnetization
Broyden mixing:
rms(total) = 0.70652E-04 rms(broyden)= 0.70634E-04
rms(prec ) = 0.81302E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
9.1037 6.6998 4.4452 2.7648 2.5654 1.7939 1.7939 1.4248 1.4248 1.1309
1.1309 1.2210 1.2210 1.1204 1.1204 0.9123 0.9123 0.3600 0.5044 0.5044
1.0157 0.8576 0.8576 0.7957 0.7957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20788.03102201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10463826
PAW double counting = 18936.50034659 -18792.02538852
entropy T*S EENTRO = 0.04001919
eigenvalues EBANDS = -2153.04857477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54595102 eV
energy without entropy = -383.58597021 energy(sigma->0) = -383.55929075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6876606E-05 (-0.3086456E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483875 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.67232465
-Hartree energ DENC = -20788.02861652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10465185
PAW double counting = 18936.49944752 -18792.02449494
entropy T*S EENTRO = 0.04001680
eigenvalues EBANDS = -2153.05099285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54595790 eV
energy without entropy = -383.58597470 energy(sigma->0) = -383.55929683
--------------------------------------------------------------------------------------------------------
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 -57.6023 2 -57.5209 3 -57.9153 4 -57.7022 5 -57.6297
6 -58.0360 7 -93.1684 8 -93.4746 9 -93.2847 10 -92.9982
11 -92.9507 12 -93.2426 13 -93.6016 14 -93.2755 15 -93.0198
16 -93.1494 17 -79.4732 18 -79.9104 19 -80.4060 20 -80.1623
21 -79.5653 22 -79.9139 23 -80.5195 24 -80.2954 25 -72.1630
26 -72.3428 27 -72.4879 28 -72.1352 29 -72.6212 30 -72.3922
31 -41.7053 32 -41.6253 33 -43.5312 34 -41.3330 35 -41.2794
36 -41.3650 37 -41.7099 38 -41.7341 39 -41.6814 40 -44.7615
41 -44.5882 42 -40.0436 43 -39.9442 44 -40.0014 45 -39.9956
46 -39.9049 47 -39.9826 48 -43.0522 49 -43.0666 50 -43.1830
51 -43.1962 52 -41.8278 53 -41.7322 54 -43.6400 55 -41.4569
56 -41.3984 57 -41.4711 58 -41.8209 59 -41.8709 60 -41.8047
61 -44.8307 62 -44.7278 63 -40.0554 64 -39.9960 65 -40.0928
66 -40.0674 67 -40.1002 68 -40.1322 69 -43.3392 70 -43.3255
71 -43.0982 72 -43.1100
E-fermi : -5.3365 XC(G=0): -1.0419 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0789 2.00000
2 -24.9192 2.00000
3 -24.5143 2.00000
4 -24.4138 2.00000
5 -24.2589 2.00000
6 -24.2032 2.00000
7 -23.7314 2.00000
8 -23.6798 2.00000
9 -20.8178 2.00000
10 -20.6718 2.00000
11 -20.5381 2.00000
12 -20.4861 2.00000
13 -19.7820 2.00000
14 -19.7229 2.00000
15 -17.3296 2.00000
16 -17.2157 2.00000
17 -16.8352 2.00000
18 -16.7321 2.00000
19 -16.4359 2.00000
20 -16.3454 2.00000
21 -13.7436 2.00000
22 -13.7309 2.00000
23 -13.4625 2.00000
24 -13.3326 2.00000
25 -13.0042 2.00000
26 -12.9618 2.00000
27 -12.5475 2.00000
28 -12.4149 2.00000
29 -12.4084 2.00000
30 -12.3266 2.00000
31 -11.8229 2.00000
32 -11.7528 2.00000
33 -11.7274 2.00000
34 -11.5982 2.00000
35 -11.5102 2.00000
36 -11.4606 2.00000
37 -10.7152 2.00000
38 -10.6276 2.00000
39 -10.3196 2.00000
40 -10.2188 2.00000
41 -10.0368 2.00000
42 -9.9801 2.00000
43 -9.8864 2.00000
44 -9.8077 2.00000
45 -9.7975 2.00000
46 -9.7755 2.00000
47 -9.7047 2.00000
48 -9.6223 2.00000
49 -9.5535 2.00000
50 -9.4972 2.00000
51 -9.3695 2.00000
52 -9.3308 2.00000
53 -9.2837 2.00000
54 -9.1741 2.00000
55 -9.1652 2.00000
56 -9.1029 2.00000
57 -8.8442 2.00000
58 -8.8034 2.00000
59 -8.7477 2.00000
60 -8.7052 2.00000
61 -8.6336 2.00000
62 -8.4811 2.00000
63 -8.3117 2.00000
64 -8.2513 2.00000
65 -8.2165 2.00000
66 -8.1417 2.00000
67 -8.0257 2.00000
68 -8.0214 2.00000
69 -7.8641 2.00000
70 -7.7857 2.00000
71 -7.7317 2.00000
72 -7.5541 2.00000
73 -7.4826 2.00000
74 -7.3980 2.00000
75 -7.3218 2.00000
76 -7.2471 2.00000
77 -7.2040 2.00000
78 -7.1196 2.00000
79 -7.0807 2.00000
80 -7.0150 2.00000
81 -6.8811 2.00000
82 -6.8426 2.00000
83 -6.7229 2.00000
84 -6.6701 2.00000
85 -6.2549 2.00000
86 -6.2492 2.00000
87 -6.0461 2.00001
88 -6.0260 2.00001
89 -5.7997 2.00507
90 -5.5649 2.06856
91 -5.5186 2.02638
92 -5.4710 1.89998
93 -0.9362 -0.00000
94 -0.7389 -0.00000
95 -0.5338 -0.00000
96 -0.4631 -0.00000
97 -0.2923 -0.00000
98 -0.2750 -0.00000
99 -0.1167 -0.00000
100 -0.0574 -0.00000
101 0.0343 0.00000
102 0.1948 0.00000
103 0.2204 0.00000
104 0.2434 0.00000
105 0.2911 0.00000
106 0.3507 0.00000
107 0.3994 0.00000
108 0.4294 0.00000
109 0.4692 0.00000
110 0.4769 0.00000
111 0.5245 0.00000
112 0.5835 0.00000
113 0.6035 0.00000
114 0.6609 0.00000
115 0.7094 0.00000
116 0.7133 0.00000
117 0.7420 0.00000
118 0.7731 0.00000
119 0.8090 0.00000
120 0.8296 0.00000
121 0.8525 0.00000
122 0.8757 0.00000
123 0.9196 0.00000
124 0.9239 0.00000
125 0.9940 0.00000
126 1.0159 0.00000
127 1.0661 0.00000
128 1.0704 0.00000
129 1.0867 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 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.004 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.077 1.330 -0.011 0.156 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.009 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3020.27739 5441.14726 5989.23519 976.78809 1041.53842 -850.33207
Hartree 5105.88901 7464.49890 8217.62593 745.18914 878.27344 -810.36901
E(xc) -724.02463 -723.57305 -724.03931 0.71934 0.40717 0.00745
Local -10106.93227-14868.06192-16211.35310 -1679.42319 -1906.71504 1673.20870
n-local -63.46444 -63.52847 -66.45533 0.26018 0.46190 1.17899
augment 10.06202 9.31129 11.92763 -2.13357 -0.60081 -0.49920
Kinetic 2733.99037 2716.34346 2758.84730 -41.26425 -13.19041 -13.10750
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4397963 -11.0997928 -11.4489377 0.1357384 0.1746521 0.0873605
in kB -2.0365091 -1.9759818 -2.0381365 0.0241641 0.0310915 0.0155519
external PRESSURE = -2.0168758 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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0.167E+02 0.299E+02 0.111E+03 -.198E+02 -.307E+02 -.118E+03 0.319E+01 0.838E+00 0.762E+01 0.168E-04 0.132E-04 0.420E-04
-.558E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.137E+01 0.125E+01 -.249E+01 -.211E-04 0.736E-04 -.338E-04
-.684E+02 0.227E+01 0.334E+02 0.704E+02 -.229E+01 -.357E+02 -.197E+01 0.159E-01 0.237E+01 -.332E-04 0.632E-04 0.230E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.531E+02 0.265E+02 0.169E+01 -.255E+01 -.265E+00 0.701E-04 -.627E-04 -.558E-04
0.236E+01 0.148E+02 -.516E+02 -.340E+01 -.170E+02 0.535E+02 0.103E+01 0.220E+01 -.195E+01 0.579E-04 0.625E-04 -.808E-04
0.258E+02 -.316E+02 0.121E+01 -.288E+02 0.315E+02 -.975E+00 0.298E+01 0.154E-01 -.241E+00 0.734E-04 -.784E-06 -.125E-04
-.227E+02 -.637E+02 0.715E+00 0.237E+02 0.665E+02 -.184E+00 -.103E+01 -.285E+01 -.539E+00 -.131E-05 -.749E-04 -.112E-04
0.207E+02 0.337E+02 0.656E+02 -.243E+02 -.391E+02 -.689E+02 0.358E+01 0.536E+01 0.327E+01 0.376E-04 0.771E-04 0.416E-04
-.887E+02 -.244E+02 0.533E+02 0.955E+02 0.250E+02 -.560E+02 -.671E+01 -.617E+00 0.265E+01 -.760E-04 0.472E-05 0.490E-04
-.776E+02 0.420E+02 -.376E+02 0.821E+02 -.472E+02 0.395E+02 -.448E+01 0.521E+01 -.197E+01 -.246E-03 0.208E-03 -.135E-03
-.667E+02 -.723E+02 0.139E+02 0.702E+02 0.777E+02 -.166E+02 -.355E+01 -.552E+01 0.279E+01 -.211E-03 -.255E-03 0.622E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.216E+02 0.927E+02 -.128E-12 -.512E-12 -.711E-14 0.430E+02 -.217E+02 -.927E+02 0.498E-02 0.284E-02 0.217E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53260 11.10144 6.32932 0.001792 0.003091 -0.005593
10.91061 8.92137 8.52560 -0.001246 -0.004512 0.001067
13.66247 10.79266 6.17171 -0.005726 0.002350 0.000877
17.72587 6.55263 4.64975 -0.003091 -0.003898 0.003246
15.80489 7.39771 6.95375 -0.002724 -0.003092 -0.000588
15.42104 4.55688 4.02649 -0.002437 -0.003914 -0.000279
9.95994 10.44012 7.99479 0.005862 0.005287 0.002486
12.18927 11.94444 6.26595 -0.006516 0.004530 0.001177
6.80267 10.11277 8.33387 0.021730 -0.010590 -0.005724
5.13434 8.45382 10.18387 -0.000888 0.011713 -0.000217
6.68301 7.13906 7.84457 -0.000984 0.003668 -0.009417
17.58215 7.22106 6.40513 0.006152 0.009471 -0.007180
17.24754 4.77096 4.38016 0.001901 0.013842 -0.003083
19.57367 9.61904 6.91057 0.005562 0.014067 -0.010790
19.30148 11.79507 8.97160 0.064285 0.018610 -0.003338
18.39050 12.31437 6.12971 -0.046117 0.000918 0.063331
10.06062 11.64541 9.12385 -0.004877 -0.008134 0.000744
8.37378 9.99992 7.87443 -0.022842 0.002034 0.004372
12.23802 12.83306 7.69202 -0.004477 -0.002855 -0.001162
12.19963 12.96355 4.94951 -0.006533 -0.002866 0.009788
18.44088 6.24014 7.42561 -0.002164 -0.007713 -0.000953
18.26276 8.72211 6.48004 -0.009221 -0.009026 0.004303
17.70426 3.99742 5.79427 0.003185 0.000077 0.004500
18.14081 4.03447 3.18159 0.002653 0.003259 -0.011988
6.21470 8.53868 8.80534 -0.001794 0.012150 -0.006556
6.71957 7.38432 6.13996 -0.005520 0.001672 0.000975
3.70793 9.41938 10.07763 -0.000015 -0.000974 -0.002025
19.10877 11.24139 7.31482 -0.008687 -0.003176 -0.014563
18.72601 11.92520 4.48661 -0.037779 0.015808 0.023773
20.88623 12.19298 9.51925 0.043857 0.009712 -0.003703
10.51980 10.29300 5.57853 -0.000046 -0.001461 0.001174
9.78433 11.84411 5.99827 0.000744 -0.003768 0.003361
10.77289 12.28906 8.92668 0.001936 -0.000218 -0.002393
10.81105 8.10141 7.79828 -0.001260 -0.004125 -0.000099
10.53113 8.56002 9.49335 -0.000619 -0.001294 0.001212
11.98180 9.14179 8.64940 0.001930 0.000317 0.000239
14.61569 11.34549 6.16031 0.003899 0.005544 0.000958
13.61989 10.18080 5.25730 -0.000616 -0.001020 -0.003510
13.69152 10.10921 7.03306 -0.001481 0.000385 0.002565
12.99490 13.42003 7.84596 0.000793 0.006397 -0.000279
13.04971 13.13722 4.51680 0.004432 0.000214 -0.004474
6.63135 11.02696 9.50337 -0.001490 0.000448 -0.001038
6.03926 10.64568 7.16771 -0.001246 -0.000035 -0.002403
4.74870 7.01999 10.30672 -0.000444 -0.006959 0.005509
5.82636 8.94161 11.41190 0.000383 0.002874 -0.004635
8.06088 6.70579 8.21893 -0.001192 -0.000166 -0.004618
5.68917 6.07139 8.15067 -0.001953 -0.003656 -0.001018
7.51226 7.86672 5.72238 -0.009078 -0.003396 0.000595
5.86461 7.60108 5.63191 0.009769 -0.000404 0.003490
3.70358 10.37219 10.43190 0.001717 -0.002260 -0.003191
3.02878 9.30062 9.32981 0.006395 0.001468 0.008693
17.14337 7.18798 3.96037 0.002563 0.001043 0.003540
18.78586 6.65486 4.35610 -0.000984 0.001530 0.001054
18.39538 5.29773 7.16188 0.001187 0.001021 0.000720
15.23163 8.05731 6.28506 0.003184 0.002909 -0.000871
15.76779 7.82661 7.96662 -0.001318 0.001052 0.001661
15.30076 6.41974 6.98840 -0.002561 0.000464 -0.000656
15.14229 3.49438 3.95749 0.004388 -0.003829 0.000070
15.14156 5.04010 3.07656 -0.002522 -0.002777 0.000910
14.80860 5.01389 4.81845 0.002368 -0.003607 0.003001
17.78901 3.03104 5.75990 0.006964 -0.001475 -0.003860
17.74293 3.95063 2.30161 0.004577 0.001526 0.004844
20.23459 9.04508 8.11948 0.005674 -0.004285 0.009225
20.52388 9.61239 5.75936 -0.000507 -0.002196 0.002645
18.47764 13.03591 9.06890 -0.014853 0.017339 -0.003892
18.81212 10.73490 9.89440 -0.010942 -0.023482 0.012271
16.89674 12.30070 6.24457 0.030420 0.002888 -0.004076
18.90106 13.69125 6.39875 0.002414 -0.002660 -0.008261
18.23073 11.16214 4.03460 -0.039261 -0.039960 -0.035491
19.67101 11.99978 4.12214 0.082318 0.001596 -0.031474
21.52787 11.44689 9.78350 -0.034820 0.042721 -0.015498
21.39645 12.97365 9.10816 -0.034203 -0.050209 0.030523
-----------------------------------------------------------------------------------
total drift: -0.003127 -0.030376 0.020553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5459578964 eV
energy without entropy= -383.5859747000 energy(sigma->0) = -383.55929683
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.316 1.947
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.959 0.334 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.898
16 0.679 0.979 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.239 0.014 3.215
30 0.963 2.234 0.014 3.211
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 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 296.074
User time (sec): 291.866
System time (sec): 4.208
Elapsed time (sec): 296.616
Maximum memory used (kb): 2923360.
Average memory used (kb): N/A
Minor page faults: 243347
Major page faults: 0
Voluntary context switches: 4349