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 2024.09.07 22:56:29
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.99
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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 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
POTCAR: PAW_PBE Cl 06Sep2000
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
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 1.30 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 = 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
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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.006 0.458 0.077- 3 2.32 18 2.41 12 2.42 22 2.42
2 0.998 0.534 0.452- 43 1.67 4 2.33 11 2.34 23 2.35
3 0.242 0.459 0.212- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.243 0.539 0.326- 44 1.66 2 2.33 21 2.33 3 2.37
5 0.992 0.231 0.444- 6 2.29 25 2.29 16 2.33
6 0.242 0.231 0.329- 5 2.29 24 2.29 8 2.33
7 0.992 0.304 0.075- 8 2.34 27 2.34 18 2.37
8 0.242 0.304 0.199- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.992 0.381 0.448- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.242 0.381 0.325- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.001 0.457 0.570- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.997 0.538 0.955- 45 1.65 14 2.31 33 2.36 1 2.42
13 0.246 0.461 0.703- 11 2.37 30 2.38 14 2.42 19 2.42
14 0.238 0.540 0.826- 41 1.70 12 2.31 31 2.34 13 2.42
15 0.242 0.231 0.829- 34 2.29 17 2.33
16 0.992 0.304 0.575- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.242 0.304 0.699- 15 2.33 16 2.34 19 2.37
18 0.992 0.381 0.948- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.242 0.381 0.825- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.479 0.457 0.078- 3 2.32 37 2.41 31 2.43 22 2.43
21 0.498 0.538 0.443- 42 1.65 4 2.33 23 2.34 30 2.38
22 0.744 0.457 0.201- 23 2.34 29 2.35 1 2.42 20 2.43
23 0.751 0.533 0.323- 46 1.73 21 2.34 22 2.34 2 2.35
24 0.492 0.231 0.444- 6 2.29 25 2.29
25 0.742 0.231 0.329- 5 2.29 24 2.29 27 2.33
26 0.492 0.304 0.075- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.742 0.304 0.199- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.492 0.381 0.448- 10 2.34 29 2.34 30 2.37
29 0.742 0.381 0.325- 9 2.34 28 2.34 22 2.35 27 2.37
30 0.487 0.460 0.565- 32 2.32 28 2.37 13 2.38 21 2.38
31 0.480 0.538 0.958- 47 1.68 14 2.34 33 2.38 20 2.43
32 0.741 0.455 0.680- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.739 0.519 0.846- 48 1.73 12 2.36 31 2.38 32 2.40
34 0.492 0.231 0.944- 15 2.29 35 2.29 26 2.33
35 0.742 0.231 0.829- 34 2.29 36 2.33
36 0.742 0.304 0.699- 35 2.33 16 2.34 38 2.37
37 0.492 0.381 0.948- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.742 0.381 0.825- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.240 0.663 0.759- 41 1.66 49 1.83 63 2.04 65 2.05
40 0.519 0.659 0.523- 42 1.63 66 2.06 64 2.08
41 0.221 0.598 0.746- 39 1.66 14 1.70
42 0.510 0.595 0.519- 40 1.63 21 1.65
43 0.978 0.586 0.548- 57 0.99 2 1.67
44 0.222 0.594 0.244- 58 0.99 4 1.66
45 0.000 0.594 0.032- 59 0.99 12 1.65
46 0.753 0.586 0.222- 60 0.99 23 1.73
47 0.476 0.589 0.058- 61 0.99 31 1.68
48 0.732 0.457 0.916- 62 1.00 33 1.73 38 2.18
49 0.262 0.690 0.603- 54 1.10 52 1.15 39 1.83
50 0.486 0.804 0.504- 56 1.08 53 1.12 51 1.24 55 1.26
51 0.328 0.794 0.492- 50 1.24
52 0.130 0.681 0.558- 49 1.15
53 0.577 0.837 0.483- 50 1.12
54 0.267 0.733 0.608- 49 1.10
55 0.532 0.774 0.417- 50 1.26
56 0.510 0.791 0.598- 50 1.08
57 0.064 0.588 0.615- 43 0.99
58 0.297 0.598 0.169- 44 0.99
59 0.929 0.596 0.108- 45 0.99
60 0.736 0.620 0.265- 46 0.99
61 0.579 0.590 0.113- 47 0.99
62 0.751 0.458 0.008- 48 1.00
63 0.450 0.683 0.864- 39 2.04
64 0.600 0.681 0.347- 40 2.08
65 0.029 0.695 0.848- 39 2.05
66 0.732 0.679 0.629- 40 2.06
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.006445550 0.458146830 0.076711270
0.997876090 0.534411130 0.452045030
0.241797340 0.459045490 0.211550420
0.243459210 0.538804710 0.325769470
0.991985080 0.231091140 0.444164370
0.241985080 0.231091140 0.329178970
0.991985080 0.304008500 0.074781510
0.241985080 0.304008500 0.198561830
0.991985080 0.380512630 0.448393960
0.241985080 0.380512630 0.324949380
0.001055360 0.456914160 0.570260160
0.996737050 0.538094410 0.955025320
0.246271420 0.460791280 0.703105140
0.237657590 0.540360420 0.826364400
0.241985080 0.231091140 0.829178970
0.991985080 0.304008500 0.574781510
0.241985080 0.304008500 0.698561830
0.991985080 0.380512630 0.948393960
0.241985080 0.380512630 0.824949380
0.478984140 0.457479210 0.078117400
0.498407910 0.537994670 0.443413620
0.743783070 0.456957660 0.201315160
0.751312460 0.533249820 0.323119970
0.491985080 0.231091140 0.444164370
0.741985080 0.231091140 0.329178970
0.491985080 0.304008500 0.074781510
0.741985080 0.304008500 0.198561830
0.491985080 0.380512630 0.448393960
0.741985080 0.380512630 0.324949380
0.486874620 0.459859060 0.564720020
0.479785050 0.538361340 0.957839270
0.740950260 0.455394360 0.680177800
0.738578510 0.518592390 0.845641780
0.491985080 0.231091140 0.944164370
0.741985080 0.231091140 0.829178970
0.741985080 0.304008500 0.698561830
0.491985080 0.380512630 0.948393960
0.741985080 0.380512630 0.824949380
0.240095070 0.662737880 0.758823360
0.518992440 0.658918870 0.522634990
0.221469320 0.597711850 0.745509790
0.510319260 0.594629280 0.518546360
0.978086650 0.585735530 0.547785770
0.222100660 0.593652490 0.243562570
0.000488810 0.594279710 0.032268900
0.752693470 0.585827530 0.221789560
0.476037430 0.589055680 0.057620420
0.731626420 0.457177940 0.916373550
0.262106380 0.690021910 0.603418130
0.486299780 0.803731510 0.503944580
0.328490630 0.794041170 0.492226990
0.129628860 0.681257170 0.557907500
0.577394660 0.836969400 0.482785410
0.267067400 0.733388380 0.608016990
0.531914760 0.773631170 0.416916630
0.510331460 0.790673390 0.597697780
0.063721390 0.588149840 0.615374100
0.296718010 0.597549900 0.169479050
0.929053350 0.595860770 0.108071850
0.736203980 0.620216840 0.264578530
0.579457060 0.590036620 0.113066730
0.750675620 0.457915220 0.007930550
0.449824090 0.683166490 0.864170220
0.599606430 0.680871550 0.346512320
0.028819670 0.694998370 0.847749540
0.731932690 0.678673840 0.629121630
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 195
number of dos NEDOS = 301 number of ions NIONS = 66
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 8 2 12 4
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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 = 2 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.134E-26a.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 = 28.09 16.00 12.01 1.00 35.45
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 256.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.87 215.05
Fermi-wavevector in a.u.,A,eV,Ry = 0.811316 1.533165 8.955817 0.658234
Thomas-Fermi vector in A = 1.920653
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
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 67
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.00644555 0.45814683 0.07671127
0.99787609 0.53441113 0.45204503
0.24179734 0.45904549 0.21155042
0.24345921 0.53880471 0.32576947
0.99198508 0.23109114 0.44416437
0.24198508 0.23109114 0.32917897
0.99198508 0.30400850 0.07478151
0.24198508 0.30400850 0.19856183
0.99198508 0.38051263 0.44839396
0.24198508 0.38051263 0.32494938
0.00105536 0.45691416 0.57026016
0.99673705 0.53809441 0.95502532
0.24627142 0.46079128 0.70310514
0.23765759 0.54036042 0.82636440
0.24198508 0.23109114 0.82917897
0.99198508 0.30400850 0.57478151
0.24198508 0.30400850 0.69856183
0.99198508 0.38051263 0.94839396
0.24198508 0.38051263 0.82494938
0.47898414 0.45747921 0.07811740
0.49840791 0.53799467 0.44341362
0.74378307 0.45695766 0.20131516
0.75131246 0.53324982 0.32311997
0.49198508 0.23109114 0.44416437
0.74198508 0.23109114 0.32917897
0.49198508 0.30400850 0.07478151
0.74198508 0.30400850 0.19856183
0.49198508 0.38051263 0.44839396
0.74198508 0.38051263 0.32494938
0.48687462 0.45985906 0.56472002
0.47978505 0.53836134 0.95783927
0.74095026 0.45539436 0.68017780
0.73857851 0.51859239 0.84564178
0.49198508 0.23109114 0.94416437
0.74198508 0.23109114 0.82917897
0.74198508 0.30400850 0.69856183
0.49198508 0.38051263 0.94839396
0.74198508 0.38051263 0.82494938
0.24009507 0.66273788 0.75882336
0.51899244 0.65891887 0.52263499
0.22146932 0.59771185 0.74550979
0.51031926 0.59462928 0.51854636
0.97808665 0.58573553 0.54778577
0.22210066 0.59365249 0.24356257
0.00048881 0.59427971 0.03226890
0.75269347 0.58582753 0.22178956
0.47603743 0.58905568 0.05762042
0.73162642 0.45717794 0.91637355
0.26210638 0.69002191 0.60341813
0.48629978 0.80373151 0.50394458
0.32849063 0.79404117 0.49222699
0.12962886 0.68125717 0.55790750
0.57739466 0.83696940 0.48278541
0.26706740 0.73338838 0.60801699
0.53191476 0.77363117 0.41691663
0.51033146 0.79067339 0.59769778
0.06372139 0.58814984 0.61537410
0.29671801 0.59754990 0.16947905
0.92905335 0.59586077 0.10807185
0.73620398 0.62021684 0.26457853
0.57945706 0.59003662 0.11306673
0.75067562 0.45791522 0.00793055
0.44982409 0.68316649 0.86417022
0.59960643 0.68087155 0.34651232
0.02881967 0.69499837 0.84774954
0.73193269 0.67867384 0.62912163
position of ions in cartesian coordinates (Angst):
0.04939289 11.60311825 0.83133998
7.64682427 13.53460316 4.89892952
1.85291720 11.62587789 2.29262690
1.86565227 13.64587585 3.53044845
7.60168087 5.85266043 4.81352476
1.85435587 5.85266043 3.56739808
7.60168087 7.69938007 0.81042667
1.85435587 7.69938007 2.15186618
7.60168087 9.63693897 4.85936193
1.85435587 9.63693897 3.52156092
0.00808733 11.57189940 6.18005762
7.63809569 13.62788665 10.34985770
1.88720252 11.67009212 7.61973321
1.82119388 13.68527607 8.95552586
1.85435587 5.85266043 8.98602808
7.60168087 7.69938007 6.22905667
1.85435587 7.69938007 7.57049618
7.60168087 9.63693897 10.27799193
1.85435587 9.63693897 8.94019092
3.67050336 11.58620997 0.84657857
3.81934966 13.62536061 4.80538869
5.69968404 11.57300109 2.18170473
5.75738251 13.50519159 3.50173513
3.77013087 5.85266043 4.81352476
5.68590587 5.85266043 3.56739808
3.77013087 7.69938007 0.81042667
5.68590587 7.69938007 2.15186618
3.77013087 9.63693897 4.85936193
5.68590587 9.63693897 3.52156092
3.73096890 11.64648253 6.12001768
3.67664082 13.63464697 10.38035321
5.67797594 11.53340864 7.37126366
5.65980098 13.13397459 9.16443984
3.77013087 5.85266043 10.23215476
5.68590587 5.85266043 8.98602808
5.68590587 7.69938007 7.57049618
3.77013087 9.63693897 10.27799193
5.68590587 9.63693897 8.94019092
1.83987253 16.78463210 8.22356605
3.97709097 16.68791109 5.66393127
1.69714155 15.13776986 8.07928343
3.91062752 15.05970007 5.61962173
7.49517581 14.83445518 5.93649681
1.70197957 15.03496169 2.63955090
0.00374580 15.05084679 0.34970646
5.76796533 14.83678519 2.40359113
3.64792243 14.91854196 0.62444747
5.60652642 11.57857994 9.93097842
2.00854740 17.47563290 6.53939916
3.72656384 20.35546497 5.46137844
2.51725655 20.11004548 5.33439187
0.99335892 17.25365534 6.04618863
4.42463302 21.19725442 5.23207101
2.04656419 18.57394079 6.58923821
4.07611600 19.59313774 4.51823392
3.91072101 20.02475241 6.47740624
0.48830338 14.89560048 6.66896912
2.27377978 15.13366828 1.83668853
7.11942873 15.09088903 1.17120274
5.64160472 15.70773573 2.86730632
4.44043740 14.94338545 1.22533355
5.75250234 11.59725244 0.08594543
3.44704698 17.30201116 9.36523736
4.59484403 17.24388905 3.75524411
0.22084801 17.60166772 9.18728218
5.60887340 17.18822941 6.81795468
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 1331692. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6118. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 405. kBytes
wavefun : 967774. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 256.0000000 magnetization 66.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1392
Maximum index for augmentation-charges 4208 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1334214E+04 (-0.8244281E+04)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -34894.55900814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.46773422
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = -0.00450624
eigenvalues EBANDS = -401.12049059
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1334.21441630 eV
energy without entropy = 1334.21892254 energy(sigma->0) = 1334.21591838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.1439889E+04 (-0.1360446E+04)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -34894.55900814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.46773422
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.01517483
eigenvalues EBANDS = -1841.02965571
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.67506775 eV
energy without entropy = -105.69024258 energy(sigma->0) = -105.68012602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.2123232E+03 (-0.2084700E+03)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -34894.55900814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.46773422
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00067109
eigenvalues EBANDS = -2053.33835992
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.99827570 eV
energy without entropy = -317.99894679 energy(sigma->0) = -317.99849940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.8608622E+01 (-0.8572245E+01)
number of electron 256.0000000 magnetization 66.0000000
augmentation part 256.0000000 magnetization 66.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -34894.55900814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.46773422
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00092367
eigenvalues EBANDS = -2061.94723416
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.60689737 eV
energy without entropy = -326.60782103 energy(sigma->0) = -326.60720526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) :-0.2959177E+00 (-0.2957138E+00)
number of electron 255.9999961 magnetization 60.4346600
augmentation part -6.3530048 magnetization 54.3385969
Broyden mixing:
rms(total) = 0.48126E+01 rms(broyden)= 0.48112E+01
rms(prec ) = 0.49225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -34894.55900814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.46773422
PAW double counting = 7831.69519265 -7143.73375499
entropy T*S EENTRO = 0.00086877
eigenvalues EBANDS = -2062.24309700
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -326.90281510 eV
energy without entropy = -326.90368387 energy(sigma->0) = -326.90310469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3574
total energy-change (2. order) : 0.1011965E+03 (-0.2668348E+02)
number of electron 255.9999966 magnetization 55.0915974
augmentation part -7.0596766 magnetization 47.1738197
Broyden mixing:
rms(total) = 0.27184E+01 rms(broyden)= 0.27175E+01
rms(prec ) = 0.27596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
0.9510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35179.84601280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.58211028
PAW double counting = 13202.53644258 -12519.72875263
entropy T*S EENTRO = 0.00627621
eigenvalues EBANDS = -1747.66110200
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.70632053 eV
energy without entropy = -225.71259674 energy(sigma->0) = -225.70841260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.1382275E+02 (-0.5169073E+01)
number of electron 255.9999972 magnetization 50.2087548
augmentation part -7.7809448 magnetization 42.1818448
Broyden mixing:
rms(total) = 0.18785E+01 rms(broyden)= 0.18781E+01
rms(prec ) = 0.19041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
1.1873 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35268.16227245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.49338422
PAW double counting = 19156.24464863 -18475.61129941
entropy T*S EENTRO = 0.01508915
eigenvalues EBANDS = -1665.91333988
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.52907191 eV
energy without entropy = -239.54416105 energy(sigma->0) = -239.53410162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.2020299E+01 (-0.6795628E+00)
number of electron 255.9999971 magnetization 43.5690210
augmentation part -7.6514805 magnetization 35.4983396
Broyden mixing:
rms(total) = 0.13918E+01 rms(broyden)= 0.13918E+01
rms(prec ) = 0.14026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
1.6630 1.0927 0.6557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35317.85074029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.20527418
PAW double counting = 22209.15594132 -21528.88892005
entropy T*S EENTRO = 0.01570790
eigenvalues EBANDS = -1615.55075329
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.50877241 eV
energy without entropy = -237.52448031 energy(sigma->0) = -237.51400838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1183231E+02 (-0.6333116E+00)
number of electron 255.9999969 magnetization 37.7908131
augmentation part -7.4307690 magnetization 29.7858857
Broyden mixing:
rms(total) = 0.10620E+01 rms(broyden)= 0.10620E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.2032 1.1319 0.7695 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35355.87950893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.23053366
PAW double counting = 24445.66452160 -23765.78952521
entropy T*S EENTRO = 0.01552186
eigenvalues EBANDS = -1582.98734525
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -249.34108444 eV
energy without entropy = -249.35660630 energy(sigma->0) = -249.34625839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.1335751E+02 (-0.3860537E+00)
number of electron 255.9999969 magnetization 30.9281415
augmentation part -7.3895467 magnetization 23.0253246
Broyden mixing:
rms(total) = 0.87551E+00 rms(broyden)= 0.87550E+00
rms(prec ) = 0.87719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.5790 0.9981 0.9981 0.8694 0.6067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35398.85511784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.00133726
PAW double counting = 25822.78894329 -25143.23093086
entropy T*S EENTRO = 0.01584385
eigenvalues EBANDS = -1547.82338816
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.69859464 eV
energy without entropy = -262.71443848 energy(sigma->0) = -262.70387592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.2063540E+02 (-0.9100754E+00)
number of electron 255.9999969 magnetization 21.8415656
augmentation part -7.4517749 magnetization 14.3429590
Broyden mixing:
rms(total) = 0.70331E+00 rms(broyden)= 0.70327E+00
rms(prec ) = 0.70713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
3.2374 1.8003 0.9977 0.9977 0.7127 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35426.02650386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.36991778
PAW double counting = 26522.19975893 -25842.59700622
entropy T*S EENTRO = 0.01938724
eigenvalues EBANDS = -1531.70426805
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.33399636 eV
energy without entropy = -283.35338360 energy(sigma->0) = -283.34045877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3517
total energy-change (2. order) :-0.2916106E+02 (-0.2326745E+01)
number of electron 255.9999970 magnetization 14.4444988
augmentation part -7.4709284 magnetization 7.9057572
Broyden mixing:
rms(total) = 0.50730E+00 rms(broyden)= 0.50723E+00
rms(prec ) = 0.51717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
4.3446 2.4596 1.0415 1.0415 0.8007 0.7383 0.6092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35413.89708000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.81836253
PAW double counting = 26085.72704694 -25405.39884667
entropy T*S EENTRO = 0.00471947
eigenvalues EBANDS = -1557.15397776
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -312.49505766 eV
energy without entropy = -312.49977713 energy(sigma->0) = -312.49663081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) :-0.1658999E+02 (-0.1768302E+01)
number of electron 255.9999970 magnetization 9.5210963
augmentation part -7.4166621 magnetization 4.1407236
Broyden mixing:
rms(total) = 0.33167E+00 rms(broyden)= 0.33154E+00
rms(prec ) = 0.34020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
6.5172 2.5466 1.0964 1.0964 1.0116 0.8810 0.6656 0.6181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35394.51743907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.68285481
PAW double counting = 25135.34865558 -24454.26053369
entropy T*S EENTRO = 0.00027736
eigenvalues EBANDS = -1582.74357837
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -329.08504556 eV
energy without entropy = -329.08532292 energy(sigma->0) = -329.08513801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3629
total energy-change (2. order) :-0.5225750E+01 (-0.5293325E+00)
number of electron 255.9999970 magnetization 6.8003683
augmentation part -7.4034061 magnetization 2.0965718
Broyden mixing:
rms(total) = 0.19011E+00 rms(broyden)= 0.19002E+00
rms(prec ) = 0.19780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0024
8.8244 2.3940 1.6165 1.1314 1.1314 0.8177 0.8177 0.6733 0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35387.43325364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.63712203
PAW double counting = 24850.28864516 -24169.07415905
entropy T*S EENTRO = 0.00452668
eigenvalues EBANDS = -1591.13839480
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -334.31079580 eV
energy without entropy = -334.31532249 energy(sigma->0) = -334.31230470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1641831E+01 (-0.1105883E+00)
number of electron 255.9999970 magnetization 5.6350749
augmentation part -7.4306205 magnetization 1.4240174
Broyden mixing:
rms(total) = 0.11407E+00 rms(broyden)= 0.11403E+00
rms(prec ) = 0.11940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0746
10.3445 2.3265 1.9131 1.0982 1.0982 0.9860 0.9860 0.6886 0.6886 0.6166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35374.67758306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.70773622
PAW double counting = 24779.81662433 -24098.60580953
entropy T*S EENTRO = -0.01220480
eigenvalues EBANDS = -1603.58610771
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.95262673 eV
energy without entropy = -335.94042193 energy(sigma->0) = -335.94855847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.3030407E+00 (-0.2030503E-01)
number of electron 255.9999970 magnetization 5.1222198
augmentation part -7.4303733 magnetization 1.2510430
Broyden mixing:
rms(total) = 0.84369E-01 rms(broyden)= 0.84357E-01
rms(prec ) = 0.87575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0440
10.9722 2.3020 1.8002 1.5289 1.0544 1.0544 0.9651 0.7724 0.7724 0.6153
0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35365.18374938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.95015751
PAW double counting = 24654.22639780 -23973.03038389
entropy T*S EENTRO = -0.01644997
eigenvalues EBANDS = -1612.60635731
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.25566741 eV
energy without entropy = -336.23921744 energy(sigma->0) = -336.25018409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.1151396E+00 (-0.4202286E-02)
number of electron 255.9999970 magnetization 4.6297534
augmentation part -7.4292292 magnetization 0.9817464
Broyden mixing:
rms(total) = 0.71874E-01 rms(broyden)= 0.71872E-01
rms(prec ) = 0.73876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0215
11.2700 2.1969 2.1969 1.5080 1.0495 1.0495 1.3098 0.8576 0.8576 0.7050
0.6128 0.6441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35360.98029300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.73972005
PAW double counting = 24611.78820817 -23930.64761101
entropy T*S EENTRO = -0.01824416
eigenvalues EBANDS = -1616.65730485
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.37080697 eV
energy without entropy = -336.35256282 energy(sigma->0) = -336.36472559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1239490E+00 (-0.3632124E-02)
number of electron 255.9999970 magnetization 4.2042684
augmentation part -7.4317827 magnetization 0.8077098
Broyden mixing:
rms(total) = 0.62929E-01 rms(broyden)= 0.62927E-01
rms(prec ) = 0.64080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0327
11.5491 2.6548 2.6548 1.5093 1.0590 1.0590 1.2825 1.0464 0.9308 0.7147
0.7147 0.6172 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35356.09619348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.49280268
PAW double counting = 24586.85522586 -23905.75453911
entropy T*S EENTRO = -0.01838167
eigenvalues EBANDS = -1621.37838812
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.49475602 eV
energy without entropy = -336.47637435 energy(sigma->0) = -336.48862880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1278895E+00 (-0.3187960E-02)
number of electron 255.9999970 magnetization 3.8546862
augmentation part -7.4305734 magnetization 0.7199697
Broyden mixing:
rms(total) = 0.57981E-01 rms(broyden)= 0.57980E-01
rms(prec ) = 0.58401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
11.6598 2.7978 2.7978 1.6316 1.3385 1.0210 1.0210 1.0269 1.0269 0.7782
0.7782 0.6727 0.6096 0.6298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35349.65949838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.21286885
PAW double counting = 24551.05976545 -23869.97029197
entropy T*S EENTRO = -0.01574802
eigenvalues EBANDS = -1627.65445932
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.62264556 eV
energy without entropy = -336.60689754 energy(sigma->0) = -336.61739622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1551151E+00 (-0.2493146E-02)
number of electron 255.9999970 magnetization 2.9678966
augmentation part -7.4253461 magnetization 0.0521528
Broyden mixing:
rms(total) = 0.52690E-01 rms(broyden)= 0.52689E-01
rms(prec ) = 0.53082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1086
11.9622 4.7060 2.4041 2.4041 1.5860 1.1028 1.1028 1.0319 1.0319 0.8951
0.7574 0.7574 0.6105 0.6380 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35346.39944956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.00198816
PAW double counting = 24541.95764557 -23860.86506525
entropy T*S EENTRO = -0.01353174
eigenvalues EBANDS = -1630.86406566
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.77776066 eV
energy without entropy = -336.76422892 energy(sigma->0) = -336.77325008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.3490611E+00 (-0.1050991E-01)
number of electron 255.9999970 magnetization 2.4687694
augmentation part -7.4261882 magnetization 0.1264202
Broyden mixing:
rms(total) = 0.44425E-01 rms(broyden)= 0.44421E-01
rms(prec ) = 0.45169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1266
12.1996 6.0703 2.5130 2.0536 2.0536 1.1087 1.1087 0.9421 0.9421 0.8585
0.8585 0.7007 0.7007 0.6934 0.6290 0.5933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35337.67048485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.56957781
PAW double counting = 24545.37708695 -23864.26614987
entropy T*S EENTRO = -0.00440632
eigenvalues EBANDS = -1639.53716326
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.12682171 eV
energy without entropy = -337.12241540 energy(sigma->0) = -337.12535294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1977880E+00 (-0.4594029E-02)
number of electron 255.9999970 magnetization 1.9828745
augmentation part -7.4295494 magnetization -0.0397866
Broyden mixing:
rms(total) = 0.36429E-01 rms(broyden)= 0.36427E-01
rms(prec ) = 0.37382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1761
12.6261 7.4544 2.3283 2.2559 2.2559 1.0927 1.0927 0.9845 0.9845 0.9504
0.9504 0.7760 0.7760 0.6279 0.6279 0.6318 0.5788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35334.19700858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.36355284
PAW double counting = 24570.15694133 -23889.05198438
entropy T*S EENTRO = -0.00176404
eigenvalues EBANDS = -1642.99906467
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.32460967 eV
energy without entropy = -337.32284563 energy(sigma->0) = -337.32402165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1877536E+00 (-0.4801676E-02)
number of electron 255.9999970 magnetization 1.5272992
augmentation part -7.4323295 magnetization -0.1779589
Broyden mixing:
rms(total) = 0.26078E-01 rms(broyden)= 0.26074E-01
rms(prec ) = 0.26915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2691
13.6447 9.0978 2.5435 2.5435 1.8358 1.1359 1.1359 0.9920 0.9920 1.0827
1.0827 0.8009 0.8009 0.6927 0.6376 0.6210 0.6210 0.5840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.49133191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.13269075
PAW double counting = 24555.45674291 -23874.33613148
entropy T*S EENTRO = 0.00067915
eigenvalues EBANDS = -1646.67973056
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.51236331 eV
energy without entropy = -337.51304246 energy(sigma->0) = -337.51258969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.1685190E+00 (-0.4670727E-02)
number of electron 255.9999970 magnetization 1.3889275
augmentation part -7.4299054 magnetization -0.0101776
Broyden mixing:
rms(total) = 0.23918E-01 rms(broyden)= 0.23915E-01
rms(prec ) = 0.25047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2441
13.9950 9.4003 2.5519 2.5519 1.7199 1.2357 1.2357 1.0645 1.0645 1.0140
1.0140 0.9391 0.9391 0.7366 0.7366 0.6425 0.6234 0.6234 0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35328.01731143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.95238812
PAW double counting = 24529.79411538 -23848.65854643
entropy T*S EENTRO = 0.00058871
eigenvalues EBANDS = -1649.15683449
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.68088231 eV
energy without entropy = -337.68147102 energy(sigma->0) = -337.68107855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.6686308E-01 (-0.1393594E-02)
number of electron 255.9999970 magnetization 1.2224284
augmentation part -7.4290608 magnetization -0.0730659
Broyden mixing:
rms(total) = 0.18690E-01 rms(broyden)= 0.18689E-01
rms(prec ) = 0.19429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2299
14.3661 9.5139 2.5341 2.5341 1.7492 1.5185 1.5185 1.1614 1.1614 0.9861
0.9861 1.0813 0.7777 0.7777 0.7943 0.6476 0.6476 0.6532 0.6142 0.5755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35328.32696479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.93800275
PAW double counting = 24525.05413402 -23843.92708735
entropy T*S EENTRO = 0.00068659
eigenvalues EBANDS = -1648.89123445
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.74774540 eV
energy without entropy = -337.74843199 energy(sigma->0) = -337.74797426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.4956203E-01 (-0.2297797E-02)
number of electron 255.9999970 magnetization 1.1317982
augmentation part -7.4287879 magnetization -0.0471208
Broyden mixing:
rms(total) = 0.17389E-01 rms(broyden)= 0.17384E-01
rms(prec ) = 0.18104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2775
15.0569 9.8010 2.5389 2.5389 2.4373 1.9818 1.9818 1.0710 1.0710 0.9692
0.9692 0.9884 0.9884 0.7427 0.7427 0.7245 0.7245 0.6917 0.6232 0.6232
0.5609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35328.61504196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.92247148
PAW double counting = 24516.69558942 -23835.57071512
entropy T*S EENTRO = 0.00069050
eigenvalues EBANDS = -1648.63501957
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.79730742 eV
energy without entropy = -337.79799793 energy(sigma->0) = -337.79753759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.2064657E-01 (-0.1310583E-02)
number of electron 255.9999970 magnetization 1.0675504
augmentation part -7.4280380 magnetization -0.0474859
Broyden mixing:
rms(total) = 0.13085E-01 rms(broyden)= 0.13084E-01
rms(prec ) = 0.13624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4377
17.7545 10.4794 3.0451 3.0451 2.8950 1.8223 1.8223 1.1135 1.1135 1.1798
1.1798 1.0182 1.0182 0.8085 0.8085 0.7071 0.7071 0.6686 0.6686 0.6145
0.6145 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35328.99801777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.93720702
PAW double counting = 24514.46948251 -23833.34570076
entropy T*S EENTRO = 0.00092271
eigenvalues EBANDS = -1648.28656553
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81795399 eV
energy without entropy = -337.81887670 energy(sigma->0) = -337.81826156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.9344703E-02 (-0.9272105E-03)
number of electron 255.9999970 magnetization 1.0347969
augmentation part -7.4266045 magnetization -0.0375901
Broyden mixing:
rms(total) = 0.88449E-02 rms(broyden)= 0.88413E-02
rms(prec ) = 0.91346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4795
19.3299 10.6259 3.3521 3.3521 2.9068 1.9918 1.9918 1.0670 1.0670 1.1561
1.1561 1.0227 1.0227 0.9431 0.7624 0.7624 0.7231 0.7231 0.6475 0.6475
0.6116 0.6116 0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35329.48278811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.95514355
PAW double counting = 24516.41054441 -23835.28676286
entropy T*S EENTRO = 0.00150313
eigenvalues EBANDS = -1647.82965663
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.82729869 eV
energy without entropy = -337.82880182 energy(sigma->0) = -337.82779973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4116308E-02 (-0.4564364E-03)
number of electron 255.9999970 magnetization 1.0167602
augmentation part -7.4266919 magnetization -0.0312386
Broyden mixing:
rms(total) = 0.78646E-02 rms(broyden)= 0.78633E-02
rms(prec ) = 0.80991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4775
20.1054 10.7159 3.7044 3.7044 2.6752 2.0894 2.0894 1.0448 1.0448 1.1022
1.1022 0.9631 0.9631 1.0024 1.0024 0.9591 0.7451 0.7451 0.6479 0.6479
0.6190 0.6197 0.6197 0.5469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35329.85210743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.97203172
PAW double counting = 24524.36220942 -23843.24032547
entropy T*S EENTRO = 0.00256825
eigenvalues EBANDS = -1647.48050931
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83141500 eV
energy without entropy = -337.83398325 energy(sigma->0) = -337.83227108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1987364E-02 (-0.1962797E-03)
number of electron 255.9999970 magnetization 1.0063566
augmentation part -7.4271803 magnetization -0.0225750
Broyden mixing:
rms(total) = 0.66182E-02 rms(broyden)= 0.66177E-02
rms(prec ) = 0.67442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4556
20.2809 10.7306 4.0723 4.0723 2.3842 2.3842 1.9082 1.0786 1.0786 1.1801
1.1801 1.1767 1.1767 0.9874 0.9874 0.7901 0.7901 0.6847 0.6847 0.6930
0.6930 0.6199 0.6199 0.5686 0.5686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35329.95691327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.97576949
PAW double counting = 24527.36785834 -23846.24624520
entropy T*S EENTRO = 0.00342400
eigenvalues EBANDS = -1647.38201355
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83340236 eV
energy without entropy = -337.83682636 energy(sigma->0) = -337.83454370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.1103603E-02 (-0.1041248E-03)
number of electron 255.9999970 magnetization 0.9754003
augmentation part -7.4268321 magnetization -0.0390550
Broyden mixing:
rms(total) = 0.62401E-02 rms(broyden)= 0.62395E-02
rms(prec ) = 0.63542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5216
21.1497 10.7806 4.8142 4.8142 2.5628 2.5628 1.6358 1.6358 1.5308 1.0620
1.0620 1.1087 1.1087 0.9620 0.9620 0.8734 0.8734 0.8711 0.7139 0.7139
0.6656 0.6656 0.6485 0.6162 0.6162 0.5507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35329.98560214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.97623894
PAW double counting = 24526.67784697 -23845.55616188
entropy T*S EENTRO = 0.00410402
eigenvalues EBANDS = -1647.35564970
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83450597 eV
energy without entropy = -337.83860999 energy(sigma->0) = -337.83587397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1475412E-02 (-0.2686523E-03)
number of electron 255.9999970 magnetization 0.9328245
augmentation part -7.4265950 magnetization -0.0501590
Broyden mixing:
rms(total) = 0.57199E-02 rms(broyden)= 0.57196E-02
rms(prec ) = 0.58055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5874
22.2524 10.8471 5.5988 5.5988 2.6228 2.6228 1.9626 1.7498 1.7498 1.0633
1.0633 1.1237 1.1237 0.9657 0.9657 0.9987 0.8703 0.8703 0.7054 0.7054
0.7140 0.7140 0.6367 0.6367 0.6149 0.5547 0.5286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.12293609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.98259166
PAW double counting = 24527.38483796 -23846.26414921
entropy T*S EENTRO = 0.00512771
eigenvalues EBANDS = -1647.22617123
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83598138 eV
energy without entropy = -337.84110909 energy(sigma->0) = -337.83769062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.1375189E-02 (-0.4427008E-03)
number of electron 255.9999970 magnetization 0.8930687
augmentation part -7.4265767 magnetization -0.0499792
Broyden mixing:
rms(total) = 0.42685E-02 rms(broyden)= 0.42678E-02
rms(prec ) = 0.43719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6443
23.8618 10.9728 5.8989 5.8989 2.9887 2.5129 2.5129 1.8747 1.8747 1.0625
1.0625 1.1299 1.1299 0.9666 0.9666 1.0602 0.8580 0.8580 0.7563 0.7563
0.6853 0.6853 0.6559 0.6559 0.6163 0.6163 0.5496 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.31755088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.99282971
PAW double counting = 24530.04031147 -23848.92078307
entropy T*S EENTRO = 0.00630360
eigenvalues EBANDS = -1647.04318522
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83735657 eV
energy without entropy = -337.84366017 energy(sigma->0) = -337.83945777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.9235785E-03 (-0.4137309E-03)
number of electron 255.9999970 magnetization 0.9018532
augmentation part -7.4266301 magnetization -0.0080566
Broyden mixing:
rms(total) = 0.34306E-02 rms(broyden)= 0.34295E-02
rms(prec ) = 0.35882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5747
23.7140 11.0072 5.5982 4.2538 4.2538 2.5877 2.5877 1.8281 1.8281 1.0586
1.0586 1.3307 1.1089 1.1089 0.9605 0.9605 0.9994 0.9994 0.7969 0.7969
0.7028 0.7028 0.7094 0.7094 0.6353 0.6353 0.6106 0.5479 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.56553347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.00803569
PAW double counting = 24532.22083600 -23851.10216269
entropy T*S EENTRO = 0.00735906
eigenvalues EBANDS = -1646.81153258
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83828015 eV
energy without entropy = -337.84563921 energy(sigma->0) = -337.84073317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.2964335E-03 (-0.4033478E-04)
number of electron 255.9999970 magnetization 0.8814185
augmentation part -7.4262830 magnetization -0.0325492
Broyden mixing:
rms(total) = 0.25045E-02 rms(broyden)= 0.25042E-02
rms(prec ) = 0.25636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5515
24.3916 11.0453 5.1943 5.1943 3.6481 2.6540 2.6540 1.9201 1.9201 1.0665
1.0665 1.1322 1.1322 1.2120 1.1225 1.1225 0.9666 0.9666 0.8403 0.8403
0.7680 0.7081 0.7081 0.6848 0.6848 0.6347 0.6071 0.6018 0.5500 0.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.76985470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01227895
PAW double counting = 24530.02625687 -23848.90757117
entropy T*S EENTRO = 0.00753868
eigenvalues EBANDS = -1646.61194304
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83857658 eV
energy without entropy = -337.84611526 energy(sigma->0) = -337.84108947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.2036298E-03 (-0.5053893E-04)
number of electron 255.9999970 magnetization 0.8846530
augmentation part -7.4261064 magnetization -0.0155741
Broyden mixing:
rms(total) = 0.16455E-02 rms(broyden)= 0.16448E-02
rms(prec ) = 0.16968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5044
24.5076 11.0735 5.0316 4.6544 4.6544 2.6492 2.6492 1.9493 1.9493 1.3611
1.0644 1.0644 1.1109 1.1109 1.0832 1.0832 0.9533 0.9533 0.8727 0.8046
0.8046 0.6946 0.6946 0.7143 0.6534 0.6534 0.6329 0.6099 0.5829 0.5505
0.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.75588362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01340773
PAW double counting = 24530.54793366 -23849.42951203
entropy T*S EENTRO = 0.00769373
eigenvalues EBANDS = -1646.62713751
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83878021 eV
energy without entropy = -337.84647394 energy(sigma->0) = -337.84134479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.2084402E-04 (-0.5409105E-05)
number of electron 255.9999970 magnetization 0.8855039
augmentation part -7.4262811 magnetization -0.0159745
Broyden mixing:
rms(total) = 0.14031E-02 rms(broyden)= 0.14028E-02
rms(prec ) = 0.14527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4903
24.6456 11.0781 4.9940 4.9182 4.9182 2.6108 2.6108 2.1574 2.1574 1.0621
1.0621 1.2570 1.2570 1.1160 1.1160 1.2193 0.9793 0.9793 0.8633 0.8633
0.8488 0.7014 0.7014 0.7187 0.7187 0.6589 0.6589 0.6290 0.6143 0.5868
0.5492 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.82789208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01613970
PAW double counting = 24531.83042954 -23850.71249107
entropy T*S EENTRO = 0.00769314
eigenvalues EBANDS = -1646.55739811
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83880105 eV
energy without entropy = -337.84649419 energy(sigma->0) = -337.84136543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) :-0.5816100E-04 (-0.3293580E-05)
number of electron 255.9999970 magnetization 0.8767673
augmentation part -7.4262988 magnetization -0.0250883
Broyden mixing:
rms(total) = 0.98808E-03 rms(broyden)= 0.98795E-03
rms(prec ) = 0.10259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4671
25.0263 11.1070 5.3754 5.3754 3.9908 2.7141 2.7141 2.2207 2.2207 1.4121
1.4121 1.0677 1.0677 1.1277 1.1277 0.9700 0.9700 1.0094 1.0094 0.9177
0.9177 0.7654 0.7654 0.6823 0.6823 0.6828 0.6675 0.6182 0.6182 0.5505
0.5875 0.5875 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.86128586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01517582
PAW double counting = 24532.80385441 -23851.68557032
entropy T*S EENTRO = 0.00755433
eigenvalues EBANDS = -1646.52330541
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83885922 eV
energy without entropy = -337.84641354 energy(sigma->0) = -337.84137732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.8551855E-04 (-0.5613909E-05)
number of electron 255.9999970 magnetization 0.8768780
augmentation part -7.4262558 magnetization -0.0191213
Broyden mixing:
rms(total) = 0.65035E-03 rms(broyden)= 0.65008E-03
rms(prec ) = 0.67311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4258
24.9993 11.1010 5.3971 5.3971 4.1363 2.7767 2.7767 2.2601 1.7763 1.7763
1.5938 1.0670 1.0670 1.1081 1.1081 0.9788 0.9788 1.0041 1.0041 0.9170
0.8504 0.8504 0.6772 0.6772 0.7700 0.7301 0.6684 0.6080 0.6080 0.6114
0.6114 0.5501 0.5198 0.5198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.86116046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01554241
PAW double counting = 24532.89344016 -23851.77501022
entropy T*S EENTRO = 0.00753948
eigenvalues EBANDS = -1646.52401393
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83894473 eV
energy without entropy = -337.84648421 energy(sigma->0) = -337.84145789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.3761256E-04 (-0.1016700E-05)
number of electron 255.9999970 magnetization 0.8729249
augmentation part -7.4261985 magnetization -0.0232117
Broyden mixing:
rms(total) = 0.43667E-03 rms(broyden)= 0.43654E-03
rms(prec ) = 0.45205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4198
25.1091 11.1073 5.4989 5.4989 3.6023 3.6023 2.6787 2.6787 1.8637 1.8637
1.6328 1.0687 1.0687 1.1157 1.1157 1.1295 1.1295 0.9725 0.9725 1.0325
0.8471 0.8471 0.7264 0.7264 0.6610 0.6610 0.7163 0.7163 0.5953 0.5953
0.6151 0.6151 0.5977 0.5524 0.4792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.87064327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01521532
PAW double counting = 24532.55166473 -23851.43322003
entropy T*S EENTRO = 0.00746608
eigenvalues EBANDS = -1646.51418300
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83898235 eV
energy without entropy = -337.84644843 energy(sigma->0) = -337.84147104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) :-0.5500922E-04 (-0.1294683E-05)
number of electron 255.9999970 magnetization 0.8723721
augmentation part -7.4261916 magnetization -0.0208957
Broyden mixing:
rms(total) = 0.39243E-03 rms(broyden)= 0.39233E-03
rms(prec ) = 0.40486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3894
25.0813 11.1047 5.4732 5.4732 4.2679 3.6083 2.6214 2.6214 1.9326 1.9326
1.7412 1.0698 1.0698 1.0735 1.0735 1.1243 1.1243 1.1172 0.9754 0.9754
0.7868 0.7868 0.8100 0.8100 0.6820 0.6820 0.7037 0.7037 0.6390 0.6390
0.6144 0.6144 0.5596 0.5596 0.4835 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.89678637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01585689
PAW double counting = 24532.43103804 -23851.31275313
entropy T*S EENTRO = 0.00741558
eigenvalues EBANDS = -1646.48852618
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83903736 eV
energy without entropy = -337.84645293 energy(sigma->0) = -337.84150921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.2676351E-04 (-0.4071426E-06)
number of electron 255.9999970 magnetization 0.8704462
augmentation part -7.4261996 magnetization -0.0224642
Broyden mixing:
rms(total) = 0.29684E-03 rms(broyden)= 0.29681E-03
rms(prec ) = 0.30842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3722
25.1642 11.1134 5.6871 5.6871 3.8327 3.8327 2.7371 2.7371 1.9770 1.9770
1.7392 1.0767 1.0767 1.0718 1.0718 1.1622 1.1622 1.2365 0.9722 0.9722
0.9059 0.9059 0.8770 0.7647 0.7647 0.7021 0.7021 0.6901 0.6411 0.6411
0.6117 0.6117 0.5309 0.5309 0.5383 0.5325 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.90135856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01572793
PAW double counting = 24532.42972526 -23851.31145251
entropy T*S EENTRO = 0.00735846
eigenvalues EBANDS = -1646.48378253
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83906412 eV
energy without entropy = -337.84642258 energy(sigma->0) = -337.84151694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.1790061E-04 (-0.3105873E-06)
number of electron 255.9999970 magnetization 0.8704086
augmentation part -7.4262094 magnetization -0.0210686
Broyden mixing:
rms(total) = 0.19572E-03 rms(broyden)= 0.19569E-03
rms(prec ) = 0.20151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3759
25.1726 11.1131 6.1116 6.1116 3.9125 3.9125 2.8566 2.8566 1.9634 1.9634
1.5663 1.5663 1.0725 1.0725 1.1394 1.1394 1.1809 1.1809 0.9717 0.9717
0.9678 0.9678 0.8907 0.8312 0.8312 0.6712 0.6712 0.6870 0.6870 0.6697
0.6377 0.6377 0.6157 0.6157 0.5692 0.5506 0.4733 0.4733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.91080450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01604653
PAW double counting = 24532.60552641 -23851.48731269
entropy T*S EENTRO = 0.00733064
eigenvalues EBANDS = -1646.47458624
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83908202 eV
energy without entropy = -337.84641266 energy(sigma->0) = -337.84152557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.2020085E-04 (-0.6767401E-06)
number of electron 255.9999970 magnetization 0.8698458
augmentation part -7.4262385 magnetization -0.0215299
Broyden mixing:
rms(total) = 0.25627E-03 rms(broyden)= 0.25615E-03
rms(prec ) = 0.26723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3586
25.2095 11.1191 6.3864 6.3864 4.1252 4.1252 2.8669 2.8669 1.9340 1.9340
1.9536 1.0697 1.0697 1.0470 1.0470 1.1404 1.1404 1.1878 1.1878 1.1102
0.9658 0.9658 0.8606 0.8606 0.7912 0.7912 0.6909 0.6909 0.6433 0.6433
0.6436 0.6171 0.6171 0.6094 0.6094 0.5597 0.5597 0.4789 0.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.92107312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01588857
PAW double counting = 24532.65892492 -23851.54074409
entropy T*S EENTRO = 0.00724809
eigenvalues EBANDS = -1646.46406442
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83910222 eV
energy without entropy = -337.84635031 energy(sigma->0) = -337.84151825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.3355546E-05 (-0.1465961E-06)
number of electron 255.9999970 magnetization 0.8698458
augmentation part -7.4262385 magnetization -0.0215299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26200.03278229
-Hartree energ DENC = -35330.92492056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.01582015
PAW double counting = 24532.57360416 -23851.45538306
entropy T*S EENTRO = 0.00723154
eigenvalues EBANDS = -1646.46017564
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.83910558 eV
energy without entropy = -337.84633712 energy(sigma->0) = -337.84151609
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -89.0462 2 -89.2486 3 -88.9142 4 -89.1637 5 -89.0188
6 -88.9512 7 -88.9799 8 -89.0400 9 -89.0654 10 -89.0033
11 -88.9600 12 -89.2110 13 -89.1972 14 -89.6187 15 -89.2445
16 -89.1255 17 -89.2268 18 -88.9878 19 -89.0555 20 -89.1399
21 -89.4975 22 -89.1704 23 -89.5139 24 -89.2242 25 -88.9535
26 -89.0553 27 -89.0824 28 -89.0629 29 -89.1049 30 -88.9919
31 -89.4657 32 -89.0075 33 -89.2709 34 -89.1162 35 -89.3257
36 -89.1649 37 -89.0340 38 -89.1425 39 -90.7707 40 -91.5492
41 -76.9118 42 -76.8399 43 -76.0622 44 -75.8380 45 -75.8561
46 -76.9419 47 -76.3431 48 -76.9176 49 -54.7923 50 -54.1073
51 -36.7887 52 -37.8416 53 -37.3689 54 -38.1531 55 -36.3724
56 -37.4097 57 -40.0098 58 -39.4632 59 -39.6143 60 -40.6449
61 -39.9420 62 -40.7265 63 -96.2789 64 -97.0444 65 -96.2839
66 -96.4832
E-fermi : 0.1291 XC(G=0): -5.3579 alpha+bet : -5.4570
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.3333 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 86.77062 86.77062 86.77062
Ewald 30533.39440-34919.77150 30586.36834 59.20494 144.52792 -50.68983
Hartree 33208.67242-30883.32249 33005.58122 26.53725 49.64858 -55.06822
E(xc) -916.81306 -915.88252 -915.37725 0.06941 0.54353 0.01396
Local -67227.46276 62393.20124-66999.06206 -79.85163 -175.43742 114.54473
n-local 1648.78503 1623.64231 1634.16872 1.07542 0.56824 0.40283
augment -258.26192 -260.13491 -260.75149 0.10168 -0.62909 -0.07648
Kinetic 2922.33902 2869.96179 2866.20707 -7.21567 -22.31763 -6.31486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5762408 -5.5354600 3.9051689 -0.0785916 -3.0958624 2.8121300
in kB -1.9624699 -4.2166765 2.9747905 -0.0598677 -2.3582955 2.1421602
external PRESSURE = -1.0681186 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.315E+02 -.771E+02 -.521E+02 -.356E+02 0.776E+02 0.585E+02 0.419E+01 -.524E+00 -.649E+01 -.339E-03 0.265E-04 0.479E-03
-.443E+01 -.141E+03 -.233E+02 0.358E+01 0.148E+03 0.265E+02 0.895E+00 -.662E+01 -.333E+01 0.874E-04 -.373E-03 -.257E-03
-.475E+02 -.674E+02 -.302E+02 0.534E+02 0.677E+02 0.348E+02 -.590E+01 -.372E+00 -.458E+01 -.634E-04 0.390E-04 -.424E-04
-.101E+02 0.261E+02 -.695E+02 0.111E+02 -.260E+02 0.761E+02 -.942E+00 -.296E-01 -.661E+01 0.617E-04 0.145E-04 0.368E-03
-.113E+03 -.744E+03 -.147E+03 0.115E+03 0.744E+03 0.148E+03 -.217E+01 -.770E+00 -.137E+01 -.425E-06 0.271E-03 0.205E-03
-.307E+02 -.761E+03 0.159E+03 0.314E+02 0.763E+03 -.162E+03 -.113E+01 -.105E+01 0.251E+01 0.425E-04 0.187E-03 -.238E-03
0.113E+03 -.785E+03 -.128E+03 -.116E+03 0.786E+03 0.130E+03 0.221E+01 -.112E+01 -.168E+01 0.111E-04 0.386E-03 0.200E-03
-.952E+02 -.694E+03 -.653E+02 0.977E+02 0.695E+03 0.672E+02 -.312E+01 -.291E+00 -.199E+01 -.264E-04 0.141E-04 -.656E-06
-----------------------------------------------------------------------------------------------
-.427E+02 0.696E+02 -.453E+02 0.284E-13 -.114E-12 0.568E-13 0.427E+02 -.696E+02 0.454E+02 -.150E-02 0.663E-02 -.108E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.04939 11.60312 0.83134 0.024765 -0.003581 -0.002176
7.64682 13.53460 4.89893 -0.015027 -0.005557 -0.000263
1.85292 11.62588 2.29263 -0.003200 -0.000873 0.032582
1.86565 13.64588 3.53045 -0.026671 -0.065196 -0.019506
7.60168 5.85266 4.81352 0.047174 0.089938 -0.130019
1.85436 5.85266 3.56740 0.246755 -0.157003 0.126330
7.60168 7.69938 0.81043 0.089316 -0.104699 -0.698707
1.85436 7.69938 2.15187 -0.203426 0.161892 -0.155750
7.60168 9.63694 4.85936 0.189512 -0.232987 0.039336
1.85436 9.63694 3.52156 0.059090 -0.292732 0.060961
0.00809 11.57190 6.18006 0.006361 0.007604 -0.017664
7.63810 13.62789 10.34986 -0.005776 -0.006085 0.021017
1.88720 11.67009 7.61973 0.002013 -0.026166 0.019087
1.82119 13.68528 8.95553 0.011492 -0.233933 0.107503
1.85436 5.85266 8.98603 -0.760376 -0.166100 -0.008356
7.60168 7.69938 6.22906 -0.017380 -0.081797 0.055042
1.85436 7.69938 7.57050 0.505384 0.257909 -0.042937
7.60168 9.63694 10.27799 0.449383 -0.263940 0.563137
1.85436 9.63694 8.94019 0.052278 0.175178 -0.346757
3.67050 11.58621 0.84658 -0.015056 -0.001887 -0.016561
3.81935 13.62536 4.80539 -0.093129 -0.760764 -0.405905
5.69968 11.57300 2.18170 -0.005575 -0.025259 0.036077
5.75738 13.50519 3.50174 0.022935 -0.071871 0.009129
3.77013 5.85266 4.81352 0.023081 0.435126 0.414767
5.68591 5.85266 3.56740 -0.266943 -0.185518 0.116796
3.77013 7.69938 0.81043 -0.084834 -0.070163 0.118701
5.68591 7.69938 2.15187 0.189964 0.154011 -0.132338
3.77013 9.63694 4.85936 -0.149286 -0.270536 0.523533
5.68591 9.63694 3.52156 -0.090132 -0.089362 -0.021199
3.73097 11.64648 6.12002 -0.020145 -0.071333 -0.032452
3.67664 13.63465 10.38035 -0.002156 -0.014201 0.011806
5.67798 11.53341 7.37126 0.001546 -0.002041 0.000463
5.65980 13.13397 9.16444 -0.004857 0.020437 -0.013255
3.77013 5.85266 10.23215 0.065018 0.529559 -0.221286
5.68591 5.85266 8.98603 0.655027 0.001896 0.148330
5.68591 7.69938 7.57050 -0.449919 -0.065469 -0.080186
3.77013 9.63694 10.27799 -0.412047 -0.357802 0.278660
5.68591 9.63694 8.94019 -0.113610 0.399958 -0.630336
1.83987 16.78463 8.22357 0.151475 -0.216087 0.364009
3.97709 16.68791 5.66393 -1.573090 0.067486 1.040846
1.69714 15.13777 8.07928 0.020000 0.256225 -0.102644
3.91063 15.05970 5.61962 -0.225377 1.032101 0.749570
7.49518 14.83446 5.93650 0.018549 0.044236 0.050381
1.70198 15.03496 2.63955 0.082850 0.084841 -0.025355
0.00375 15.05085 0.34971 -0.052173 0.072524 0.070689
5.76797 14.83679 2.40359 0.091332 0.190637 0.026460
3.64792 14.91854 0.62445 -0.012251 0.022203 0.019267
5.60653 11.57858 9.93098 0.008869 0.008180 0.027774
2.00855 17.47563 6.53940 0.667250 -0.513387 -1.350773
3.72656 20.35546 5.46138 -1.212970 -2.983593 -3.202920
2.51726 20.11005 5.33439 2.714588 2.184200 0.008677
0.99336 17.25366 6.04619 1.533126 -0.168455 -0.163269
4.42463 21.19725 5.23207 -1.653331 0.451032 0.094570
2.04656 18.57394 6.58924 0.350183 -0.083161 0.009893
4.07612 19.59314 4.51823 -0.465236 1.379431 2.976644
3.91072 20.02475 6.47741 0.607426 -0.626656 0.145281
0.48830 14.89560 6.66897 -0.029195 -0.029385 -0.071687
2.27378 15.13367 1.83669 -0.017570 -0.015530 0.028059
7.11943 15.09089 1.17120 0.042448 -0.033558 -0.075166
5.64160 15.70774 2.86731 0.044486 -0.361948 -0.124661
4.44044 14.94339 1.22533 0.010591 -0.019351 0.000295
5.75250 11.59725 0.08595 -0.019253 0.008347 -0.033410
3.44705 17.30201 9.36524 0.096289 -0.019149 0.246899
4.59484 17.24389 3.75524 -0.457112 0.495077 -0.131460
0.22085 17.60167 9.18728 0.001176 -0.027761 -0.103863
5.60887 17.18823 6.81795 -0.624626 0.194850 -0.181711
-----------------------------------------------------------------------------------
total drift: -0.047235 -0.003203 0.017128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -337.8391055761 eV
energy without entropy= -337.8463371205 energy(sigma->0) = -337.84151609
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 0.6 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
volume of typ 5: 0.8 %
total charge
# of ion s p d tot
------------------------------------------
1 0.737 0.909 0.061 1.707
2 0.709 0.937 0.161 1.807
3 0.728 0.950 0.063 1.740
4 0.709 0.940 0.167 1.816
5 0.761 0.874 0.051 1.686
6 0.764 0.872 0.050 1.687
7 0.757 0.846 0.045 1.648
8 0.733 0.910 0.068 1.711
9 0.730 0.927 0.062 1.719
10 0.732 0.920 0.066 1.717
11 0.726 0.944 0.062 1.732
12 0.715 0.929 0.168 1.812
13 0.726 0.900 0.054 1.680
14 0.710 0.912 0.144 1.765
15 0.830 0.731 0.035 1.595
16 0.739 0.899 0.068 1.707
17 0.778 0.810 0.049 1.637
18 0.737 0.903 0.064 1.705
19 0.733 0.905 0.061 1.699
20 0.736 0.898 0.062 1.696
21 0.711 0.925 0.166 1.803
22 0.728 0.923 0.060 1.711
23 0.714 0.923 0.135 1.772
24 0.821 0.748 0.036 1.605
25 0.763 0.873 0.050 1.687
26 0.737 0.913 0.066 1.716
27 0.732 0.909 0.068 1.710
28 0.760 0.840 0.047 1.647
29 0.730 0.916 0.065 1.711
30 0.725 0.926 0.061 1.712
31 0.718 0.904 0.151 1.774
32 0.744 0.903 0.059 1.706
33 0.742 0.895 0.118 1.755
34 0.764 0.871 0.049 1.685
35 0.827 0.731 0.034 1.592
36 0.783 0.811 0.048 1.642
37 0.738 0.909 0.063 1.710
38 0.733 0.868 0.086 1.687
39 0.667 0.898 0.297 1.862
40 0.658 0.806 0.251 1.715
41 1.241 2.943 0.005 4.189
42 1.238 2.969 0.005 4.213
43 1.249 2.933 0.010 4.191
44 1.248 2.933 0.010 4.191
45 1.249 2.936 0.010 4.195
46 1.248 2.928 0.009 4.185
47 1.249 2.932 0.010 4.191
48 1.274 2.925 0.012 4.212
49 0.670 1.394 0.013 2.077
50 0.658 1.411 0.016 2.086
51 0.137 0.001 0.000 0.139
52 0.148 0.002 0.000 0.150
53 0.156 0.002 0.000 0.158
54 0.160 0.002 0.000 0.162
55 0.138 0.001 0.000 0.139
56 0.166 0.002 0.000 0.169
57 0.147 0.006 0.000 0.153
58 0.143 0.006 0.000 0.150
59 0.145 0.006 0.000 0.151
60 0.145 0.006 0.000 0.151
61 0.143 0.006 0.000 0.149
62 0.148 0.006 0.000 0.154
63 1.329 2.848 0.018 4.195
64 1.329 2.843 0.017 4.190
65 1.330 2.839 0.017 4.186
66 1.334 2.828 0.018 4.180
--------------------------------------------------
tot 48.01 73.12 3.65 124.78
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.001 -0.002 -0.000 -0.003
2 -0.001 -0.000 -0.000 -0.001
3 -0.000 0.002 -0.000 0.001
4 0.001 0.001 0.000 0.002
5 -0.014 -0.093 0.006 -0.101
6 0.014 0.102 -0.001 0.115
7 0.002 0.008 0.001 0.011
8 0.000 0.002 0.003 0.005
9 -0.002 -0.006 -0.001 -0.010
10 0.002 0.006 -0.000 0.008
11 -0.001 -0.003 -0.000 -0.003
12 -0.000 -0.001 -0.000 -0.001
13 0.001 0.003 0.000 0.004
14 0.000 0.001 0.000 0.001
15 0.005 0.039 -0.001 0.043
16 0.002 0.005 -0.000 0.007
17 -0.002 0.009 0.001 0.008
18 0.001 0.005 0.000 0.006
19 0.001 0.004 0.001 0.007
20 -0.000 -0.001 -0.000 -0.001
21 -0.001 -0.001 -0.000 -0.002
22 0.000 0.000 0.000 0.001
23 0.001 0.001 0.000 0.002
24 0.007 0.077 0.002 0.086
25 0.014 0.102 -0.001 0.114
26 0.001 -0.002 -0.001 -0.003
27 0.000 0.001 0.003 0.004
28 -0.008 -0.024 0.000 -0.031
29 0.002 0.006 -0.000 0.008
30 -0.001 -0.001 -0.000 -0.002
31 -0.000 -0.001 0.000 -0.001
32 0.002 0.007 0.000 0.009
33 0.000 0.001 -0.000 0.002
34 -0.010 -0.065 0.002 -0.073
35 0.009 0.074 -0.001 0.081
36 -0.002 0.019 0.002 0.018
37 -0.001 -0.006 -0.001 -0.007
38 0.001 0.007 0.002 0.010
39 0.000 0.000 0.000 0.000
40 -0.000 -0.000 -0.000 -0.000
41 0.000 0.000 0.000 0.000
42 -0.000 -0.000 -0.000 -0.001
43 -0.000 -0.002 0.000 -0.002
44 0.000 0.002 0.000 0.002
45 0.000 0.000 -0.000 0.000
46 0.000 0.000 0.000 0.001
47 -0.000 -0.001 -0.000 -0.001
48 0.001 -0.000 0.000 0.001
49 -0.000 -0.000 -0.000 -0.000
50 -0.000 -0.000 -0.000 -0.000
51 -0.000 -0.000 -0.000 -0.000
52 0.000 -0.000 -0.000 0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 0.000 -0.000 -0.000 0.000
58 0.000 0.000 0.000 0.000
59 -0.000 0.000 0.000 -0.000
60 0.000 0.000 0.000 0.000
61 0.000 -0.000 -0.000 0.000
62 0.000 -0.000 -0.000 0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.000 0.000 0.000 0.000
66 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.02 0.28 0.01 0.31
total amount of memory used by VASP MPI-rank0 1331692. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6118. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 405. kBytes
wavefun : 967774. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 2646.344
User time (sec): 2642.016
System time (sec): 4.327
Elapsed time (sec): 2646.239
Maximum memory used (kb): 2290976.
Average memory used (kb): N/A
Minor page faults: 241982
Major page faults: 0
Voluntary context switches: 26685